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- Committer: Bazaar Package Importer
- Author(s): Christophe Prud'homme
- Date: 2007-09-14 13:05:00 UTC
- Revision ID: james.westby@ubuntu.com-20070914130500-1kzh2mrgo6ir4b6i
Tags: upstream-5.3.4.dfsg
Import upstream version 5.3.4.dfsg
- files added:
- bin
- config
- config/build-examples
- config/detect
- config/gnu
- config/m4
- config/makefiles
- config/optflags
- config/optflags/compaq_cc
- config/optflags/compaq_cc/all
- config/optflags/compaq_cxx
- config/optflags/compaq_cxx/all
- config/optflags/compaq_fc
- config/optflags/compaq_fc/all
- config/optflags/fujitsu_fc
- config/optflags/fujitsu_fc/all
- config/optflags/g95_fc
- config/optflags/g95_fc/all
- config/optflags/gnu_cc
- config/optflags/gnu_cc/all
- config/optflags/gnu_cxx
- config/optflags/gnu_cxx/all
- config/optflags/gnu_fc
- config/optflags/gnu_fc/all
- config/optflags/ibm_cc
- config/optflags/ibm_cc/all
- config/optflags/ibm_cxx
- config/optflags/ibm_cxx/all
- config/optflags/ibm_fc
- config/optflags/ibm_fc/all
- config/optflags/intel_cc
- config/optflags/intel_cc/9.0
- config/optflags/intel_cc/9.1
- config/optflags/intel_cxx
- config/optflags/intel_cxx/9.0
- config/optflags/intel_cxx/9.1
- config/optflags/intel_fc
- config/optflags/intel_fc/7.1
- config/optflags/intel_fc/8.1
- config/optflags/intel_fc/9.0
- config/optflags/intel_fc/9.1
- config/optflags/mipspro_fc
- config/optflags/mipspro_fc/all
- config/optflags/pathscale_cc
- config/optflags/pathscale_cc/all
- config/optflags/pathscale_cxx
- config/optflags/pathscale_cxx/all
- config/optflags/pathscale_fc
- config/optflags/pathscale_fc/all
- config/optflags/pgi_cc
- config/optflags/pgi_cc/all
- config/optflags/pgi_cxx
- config/optflags/pgi_cxx/all
- config/optflags/pgi_fc
- config/optflags/pgi_fc/all
- config/robodoc
- config/scripts
- config/specs
- doc
- doc/config
- doc/config/build-examples
- doc/developers
- doc/developers/strain_nonlocal
- doc/features
- doc/gallery
- doc/help_make
- doc/input_variables
- doc/install_notes
- doc/known_problems
- doc/macroave
- doc/maintainers
- doc/manpages
- doc/misc
- doc/presentation
- doc/psp_infos
- doc/release_notes
- doc/theory
- doc/tutorial
- doc/tutorial/lesson_1
- doc/tutorial/lesson_analysis_tools
- doc/tutorial/lesson_nlo
- doc/tutorial/lesson_optic
- doc/tutorial/lesson_parallelism
- doc/tutorial/lesson_paw2
- doc/tutorial/lesson_rf2
- doc/tutorial/lesson_spin
- doc/users
- doc/versioning
- extras
- extras/4to5
- extras/arch_hooks
- extras/arch_hooks/commit
- extras/arch_hooks/precommit
- extras/build
- extras/interfaces
- extras/matlab_data_analysis
- extras/new_archive
- extras/post_processing
- lib
- lib/bigdft
- lib/etsf_io
- lib/etsf_xc
- lib/light
- lib/linalg
- lib/macroav
- lib/netcdf
- lib/numeric
- lib/numericf90
- lib/xmlf90
- src
- src/00basis
- src/01manage_mpi
- src/11contract
- src/11util
- src/12ffts
- src/12geometry
- src/12nlstrain
- src/12parser
- src/12poisson
- src/12spacepar
- src/13io_mpi
- src/13ionetcdf
- src/13iovars
- src/13nonlocal
- src/13paw
- src/13psp
- src/13recipspace
- src/13xc
- src/13xml
- src/14bader
- src/14iowfdenpot
- src/14occeig
- src/14wfs
- src/14wvl_wfs
- src/15common
- src/15gw
- src/15rsprc
- src/16geomoptim
- src/16response
- src/17ddb
- src/17lwf
- src/17suscep
- src/18seqpar
- src/19cut3d
- src/21drive
- src/21paral_md
- src/defs
- src/lib01cg
- src/lib01fftnew
- src/lib01hidempi
- src/main
- tests
- tests/Psps_for_tests
- tests/Psps_for_tests/HGH
- tests/Scripts
- tests/bigdft
- tests/bigdft/Input
- tests/bigdft/Refs
- tests/built-in
- tests/built-in/Input
- tests/cpu
- tests/cpu/Input
- tests/cpu/Refs
- tests/etsf_io
- tests/etsf_io/Input
- tests/etsf_io/Refs
- tests/etsf_xc
- tests/etsf_xc/Input
- tests/etsf_xc/Refs
- tests/fast
- tests/fast/Input
- tests/fast/Refs
- tests/netcdf
- tests/paral
- tests/paral/Input
- tests/paral/Refs
- tests/physics
- tests/physics/Input
- tests/physics/Refs
- tests/tutorespfn
- tests/tutorespfn/Input
- tests/tutorespfn/Refs
- tests/tutorial
- tests/tutorial/Input
- tests/tutorial/Refs
- tests/tutorial/Tutorial-NLO
- tests/tutorial/Tutorial-NLO/PART0-STRUC
- tests/tutorial/Tutorial-NLO/PART1-DFPT
- tests/tutorial/Tutorial-NLO/PART2-BERRY
- tests/tutorial/Tutorial-NLO/PART3-EFIELD
- tests/v1
- tests/v1/Input
- tests/v1/Refs
- tests/v2
- tests/v2/Input
- tests/v2/Refs
- tests/v3
- tests/v3/Input
- tests/v3/Refs
- tests/v4
- tests/v4/Input
- tests/v4/Refs
- tests/v5
- tests/v5/Input
- tests/v5/Refs
- util
- util/build
- util/developers
- util/maintainers
- util/misc
- util/source
- util/subs
- util/subs/common
- util/subs/iovars
- util/users
- util/wrappers
- vms
added
removed
tests/tutorial/Tutorial-NLO/PART1-DFPT/alas_fdiff.out
1
2
Version 4.4.4 of ABINIT
3
(sequential version, prepared for a MacOSX computer)
4
5
Copyright (C) 1998-2004 ABINIT group .
6
ABINIT comes with ABSOLUTELY NO WARRANTY.
7
It is free software, and you are welcome to redistribute it
8
under certain conditions (GNU General Public License,
9
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
10
11
ABINIT is a project of the Universite Catholique de Louvain,
12
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.
13
Please read ~abinit/doc/users/acknowledgments.html for suggested
14
acknowledgments of the ABINIT effort.
15
For more information, see http://www.abinit.org .
16
17
Starting date : Tue 3 May 2005.
18
19
- input file -> alas_fdiff.in
20
- output file -> alas_fdiff.out
21
- root for input files -> alasi_fdiff
22
- root for output files -> alaso_fdiff
23
24
25
DATASET 11 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
26
================================================================================
27
Values of the parameters that define the memory need for DATASET 11.
28
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
29
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
30
P mgfft = 16 mkmem = 28 mpssoang= 3 mpw = 192
31
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 28
32
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
33
nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
34
================================================================================
35
P This job should need less than 2.009 Mbytes of memory.
36
Rough estimation (10% accuracy) of disk space for files :
37
WF disk file : 0.412 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
38
================================================================================
39
40
41
DATASET 12 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
42
================================================================================
43
Values of the parameters that define the memory need for DATASET 12.
44
intxc = 0 ionmov = 0 iscf = -2 ixc = 3
45
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
46
P mgfft = 16 mkmem = 432 mpssoang= 3 mpw = 192
47
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 432
48
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
49
nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
50
================================================================================
51
P This job should need less than 7.478 Mbytes of memory.
52
Rough estimation (10% accuracy) of disk space for files :
53
WF disk file : 5.065 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
54
================================================================================
55
56
57
DATASET 13 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
58
================================================================================
59
Values of the parameters that define the memory need for DATASET 13 (RF).
60
intxc = 0 iscf = 5 ixc = 3 lmnmax = 2
61
lnmax = 2 mband = 4 mffmem = 1 mgfft = 16
62
P mkmem = 432 mkqmem = 432 mk1mem = 432 mpssoang= 3
63
mpw = 192 mqgrid = 1201 natom = 2 nfft = 4096
64
nkpt = 432 nloalg = 4 nspden = 1 nspinor = 1
65
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
66
occopt = 1
67
================================================================================
68
P This job should need less than 19.202 Mbytes of memory.
69
Rough estimation (10% accuracy) of disk space for files :
70
WF disk file : 5.065 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
71
================================================================================
72
73
74
DATASET 14 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
75
================================================================================
76
Values of the parameters that define the memory need for DATASET 14 (RF).
77
intxc = 0 iscf = 5 ixc = 3 lmnmax = 2
78
lnmax = 2 mband = 4 mffmem = 1 mgfft = 16
79
P mkmem = 432 mkqmem = 432 mk1mem = 432 mpssoang= 3
80
mpw = 192 mqgrid = 1201 natom = 2 nfft = 4096
81
nkpt = 432 nloalg = 4 nspden = 1 nspinor = 1
82
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
83
occopt = 1
84
================================================================================
85
P This job should need less than 19.202 Mbytes of memory.
86
Rough estimation (10% accuracy) of disk space for files :
87
WF disk file : 5.065 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
88
================================================================================
89
90
91
DATASET 21 : the space group has not been recognized
92
================================================================================
93
Values of the parameters that define the memory need for DATASET 21.
94
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
95
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
96
P mgfft = 16 mkmem = 126 mpssoang= 3 mpw = 192
97
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 126
98
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
99
nsym = 4 n1xccc = 2501 ntypat = 2 occopt = 1
100
================================================================================
101
P This job should need less than 3.734 Mbytes of memory.
102
Rough estimation (10% accuracy) of disk space for files :
103
WF disk file : 1.848 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
104
================================================================================
105
106
107
DATASET 22 : the space group has not been recognized
108
================================================================================
109
Values of the parameters that define the memory need for DATASET 22.
110
intxc = 0 ionmov = 0 iscf = -2 ixc = 3
111
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
112
P mgfft = 16 mkmem = 432 mpssoang= 3 mpw = 192
113
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 432
114
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
115
nsym = 4 n1xccc = 2501 ntypat = 2 occopt = 1
116
================================================================================
117
P This job should need less than 7.478 Mbytes of memory.
118
Rough estimation (10% accuracy) of disk space for files :
119
WF disk file : 5.065 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
120
================================================================================
121
122
123
DATASET 23 : the space group has not been recognized
124
================================================================================
125
Values of the parameters that define the memory need for DATASET 23 (RF).
126
intxc = 0 iscf = 5 ixc = 3 lmnmax = 2
127
lnmax = 2 mband = 4 mffmem = 1 mgfft = 16
128
P mkmem = 432 mkqmem = 432 mk1mem = 432 mpssoang= 3
129
mpw = 192 mqgrid = 1201 natom = 2 nfft = 4096
130
nkpt = 432 nloalg = 4 nspden = 1 nspinor = 1
131
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
132
occopt = 1
133
================================================================================
134
P This job should need less than 19.201 Mbytes of memory.
135
Rough estimation (10% accuracy) of disk space for files :
136
WF disk file : 5.065 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
137
================================================================================
138
139
140
DATASET 24 : the space group has not been recognized
141
================================================================================
142
Values of the parameters that define the memory need for DATASET 24 (RF).
143
intxc = 0 iscf = 5 ixc = 3 lmnmax = 2
144
lnmax = 2 mband = 4 mffmem = 1 mgfft = 16
145
P mkmem = 432 mkqmem = 432 mk1mem = 432 mpssoang= 3
146
mpw = 192 mqgrid = 1201 natom = 2 nfft = 4096
147
nkpt = 432 nloalg = 4 nspden = 1 nspinor = 1
148
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
149
occopt = 1
150
================================================================================
151
P This job should need less than 19.201 Mbytes of memory.
152
Rough estimation (10% accuracy) of disk space for files :
153
WF disk file : 5.065 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
154
================================================================================
155
156
157
DATASET 31 : the space group has not been recognized
158
================================================================================
159
Values of the parameters that define the memory need for DATASET 31.
160
intxc = 0 ionmov = 0 iscf = 5 ixc = 3
161
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
162
P mgfft = 16 mkmem = 126 mpssoang= 3 mpw = 192
163
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 126
164
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
165
nsym = 4 n1xccc = 2501 ntypat = 2 occopt = 1
166
================================================================================
167
P This job should need less than 3.734 Mbytes of memory.
168
Rough estimation (10% accuracy) of disk space for files :
169
WF disk file : 1.848 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
170
================================================================================
171
172
173
DATASET 32 : the space group has not been recognized
174
================================================================================
175
Values of the parameters that define the memory need for DATASET 32.
176
intxc = 0 ionmov = 0 iscf = -2 ixc = 3
177
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
178
P mgfft = 16 mkmem = 432 mpssoang= 3 mpw = 192
179
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 432
180
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
181
nsym = 4 n1xccc = 2501 ntypat = 2 occopt = 1
182
================================================================================
183
P This job should need less than 7.478 Mbytes of memory.
184
Rough estimation (10% accuracy) of disk space for files :
185
WF disk file : 5.065 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
186
================================================================================
187
188
189
DATASET 33 : the space group has not been recognized
190
================================================================================
191
Values of the parameters that define the memory need for DATASET 33 (RF).
192
intxc = 0 iscf = 5 ixc = 3 lmnmax = 2
193
lnmax = 2 mband = 4 mffmem = 1 mgfft = 16
194
P mkmem = 432 mkqmem = 432 mk1mem = 432 mpssoang= 3
195
mpw = 192 mqgrid = 1201 natom = 2 nfft = 4096
196
nkpt = 432 nloalg = 4 nspden = 1 nspinor = 1
197
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
198
occopt = 1
199
================================================================================
200
P This job should need less than 19.201 Mbytes of memory.
201
Rough estimation (10% accuracy) of disk space for files :
202
WF disk file : 5.065 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
203
================================================================================
204
205
206
DATASET 34 : the space group has not been recognized
207
================================================================================
208
Values of the parameters that define the memory need for DATASET 34 (RF).
209
intxc = 0 iscf = 5 ixc = 3 lmnmax = 2
210
lnmax = 2 mband = 4 mffmem = 1 mgfft = 16
211
P mkmem = 432 mkqmem = 432 mk1mem = 432 mpssoang= 3
212
mpw = 192 mqgrid = 1201 natom = 2 nfft = 4096
213
nkpt = 432 nloalg = 4 nspden = 1 nspinor = 1
214
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
215
occopt = 1
216
================================================================================
217
P This job should need less than 19.201 Mbytes of memory.
218
Rough estimation (10% accuracy) of disk space for files :
219
WF disk file : 5.065 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
220
================================================================================
221
222
-outvars: echo values of preprocessed input variables --------
223
acell 1.0639517752E+01 1.0639517752E+01 1.0639517752E+01 Bohr
224
amu 2.69815390E+01 7.49215900E+01
225
dilatmx 1.05000000E+00
226
ecut 5.00000000E+00 Hartree
227
ecutsm 5.00000000E-01 Hartree
228
getddk11 0
229
getddk12 0
230
getddk13 0
231
getddk14 -1
232
getddk21 0
233
getddk22 0
234
getddk23 0
235
getddk24 -1
236
getddk31 0
237
getddk32 0
238
getddk33 0
239
getddk34 -1
240
getden11 0
241
getden12 -1
242
getden13 0
243
getden14 0
244
getden21 0
245
getden22 -1
246
getden23 0
247
getden24 0
248
getden31 0
249
getden32 -1
250
getden33 0
251
getden34 0
252
getwfk11 0
253
getwfk12 -1
254
getwfk13 -1
255
getwfk14 -2
256
getwfk21 0
257
getwfk22 -1
258
getwfk23 -1
259
getwfk24 -2
260
getwfk31 0
261
getwfk32 -1
262
getwfk33 -1
263
getwfk34 -2
264
iscf11 5
265
iscf12 -2
266
iscf13 5
267
iscf14 5
268
iscf21 5
269
iscf22 -2
270
iscf23 5
271
iscf24 5
272
iscf31 5
273
iscf32 -2
274
iscf33 5
275
iscf34 5
276
ixc 3
277
jdtset 11 12 13 14 21 22 23 24 31 32
278
33 34
279
kpt11 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
280
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
281
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
282
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
283
-8.33333333E-02 5.00000000E-01 0.00000000E+00
284
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
285
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
286
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
287
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
288
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
289
-8.33333333E-02 3.33333333E-01 0.00000000E+00
290
-1.66666667E-01 4.16666667E-01 0.00000000E+00
291
-2.50000000E-01 5.00000000E-01 0.00000000E+00
292
-1.66666667E-01 5.00000000E-01 8.33333333E-02
293
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
294
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
295
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
296
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
297
-8.33333333E-02 1.66666667E-01 0.00000000E+00
298
-1.66666667E-01 2.50000000E-01 0.00000000E+00
299
-2.50000000E-01 3.33333333E-01 0.00000000E+00
300
-3.33333333E-01 4.16666667E-01 0.00000000E+00
301
-4.16666667E-01 5.00000000E-01 0.00000000E+00
302
-3.33333333E-01 5.00000000E-01 8.33333333E-02
303
-2.50000000E-01 5.00000000E-01 1.66666667E-01
304
-8.33333333E-02 0.00000000E+00 0.00000000E+00
305
-2.50000000E-01 0.00000000E+00 0.00000000E+00
306
-4.16666667E-01 0.00000000E+00 0.00000000E+00
307
kpt12 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
308
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
309
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
310
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
311
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
312
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
313
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
314
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
315
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
316
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
317
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
318
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
319
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
320
-8.33333333E-02 5.00000000E-01 0.00000000E+00
321
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
322
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
323
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
324
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
325
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
326
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
327
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
328
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
329
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
330
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
331
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
332
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
333
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
334
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
335
5.00000000E-01 -8.33333333E-02 0.00000000E+00
336
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
337
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
338
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
339
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
340
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
341
-8.33333333E-02 3.33333333E-01 0.00000000E+00
342
-1.66666667E-01 4.16666667E-01 0.00000000E+00
343
-8.33333333E-02 4.16666667E-01 8.33333333E-02
344
-2.50000000E-01 5.00000000E-01 0.00000000E+00
345
-1.66666667E-01 5.00000000E-01 8.33333333E-02
346
-8.33333333E-02 5.00000000E-01 1.66666667E-01
347
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
348
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
349
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
350
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
351
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
352
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
353
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
354
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
355
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
356
5.00000000E-01 -2.50000000E-01 0.00000000E+00
357
outvar1 : prtvol=0, do not print more k-points.
358
kpt13 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
359
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
360
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
361
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
362
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
363
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
364
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
365
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
366
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
367
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
368
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
369
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
370
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
371
-8.33333333E-02 5.00000000E-01 0.00000000E+00
372
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
373
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
374
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
375
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
376
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
377
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
378
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
379
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
380
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
381
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
382
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
383
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
384
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
385
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
386
5.00000000E-01 -8.33333333E-02 0.00000000E+00
387
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
388
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
389
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
390
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
391
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
392
-8.33333333E-02 3.33333333E-01 0.00000000E+00
393
-1.66666667E-01 4.16666667E-01 0.00000000E+00
394
-8.33333333E-02 4.16666667E-01 8.33333333E-02
395
-2.50000000E-01 5.00000000E-01 0.00000000E+00
396
-1.66666667E-01 5.00000000E-01 8.33333333E-02
397
-8.33333333E-02 5.00000000E-01 1.66666667E-01
398
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
399
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
400
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
401
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
402
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
403
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
404
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
405
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
406
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
407
5.00000000E-01 -2.50000000E-01 0.00000000E+00
408
outvar1 : prtvol=0, do not print more k-points.
409
kpt14 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
410
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
411
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
412
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
413
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
414
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
415
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
416
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
417
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
418
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
419
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
420
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
421
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
422
-8.33333333E-02 5.00000000E-01 0.00000000E+00
423
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
424
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
425
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
426
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
427
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
428
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
429
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
430
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
431
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
432
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
433
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
434
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
435
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
436
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
437
5.00000000E-01 -8.33333333E-02 0.00000000E+00
438
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
439
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
440
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
441
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
442
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
443
-8.33333333E-02 3.33333333E-01 0.00000000E+00
444
-1.66666667E-01 4.16666667E-01 0.00000000E+00
445
-8.33333333E-02 4.16666667E-01 8.33333333E-02
446
-2.50000000E-01 5.00000000E-01 0.00000000E+00
447
-1.66666667E-01 5.00000000E-01 8.33333333E-02
448
-8.33333333E-02 5.00000000E-01 1.66666667E-01
449
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
450
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
451
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
452
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
453
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
454
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
455
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
456
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
457
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
458
5.00000000E-01 -2.50000000E-01 0.00000000E+00
459
outvar1 : prtvol=0, do not print more k-points.
460
kpt21 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
461
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
462
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
463
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
464
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
465
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
466
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
467
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
468
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
469
-8.33333333E-02 5.00000000E-01 0.00000000E+00
470
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
471
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
472
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
473
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
474
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
475
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
476
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
477
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
478
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
479
5.00000000E-01 -8.33333333E-02 0.00000000E+00
480
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
481
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
482
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
483
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
484
-8.33333333E-02 3.33333333E-01 0.00000000E+00
485
-1.66666667E-01 4.16666667E-01 0.00000000E+00
486
-8.33333333E-02 4.16666667E-01 8.33333333E-02
487
-2.50000000E-01 5.00000000E-01 0.00000000E+00
488
-1.66666667E-01 5.00000000E-01 8.33333333E-02
489
-8.33333333E-02 5.00000000E-01 1.66666667E-01
490
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
491
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
492
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
493
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
494
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
495
5.00000000E-01 -2.50000000E-01 0.00000000E+00
496
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
497
-3.33333333E-01 -2.50000000E-01 1.66666667E-01
498
4.16666667E-01 -1.66666667E-01 0.00000000E+00
499
5.00000000E-01 -1.66666667E-01 8.33333333E-02
500
-4.16666667E-01 -1.66666667E-01 1.66666667E-01
501
-3.33333333E-01 -1.66666667E-01 2.50000000E-01
502
-2.50000000E-01 -1.66666667E-01 3.33333333E-01
503
3.33333333E-01 -8.33333333E-02 0.00000000E+00
504
-4.16666667E-01 -8.33333333E-02 2.50000000E-01
505
-3.33333333E-01 -8.33333333E-02 3.33333333E-01
506
-8.33333333E-02 1.66666667E-01 0.00000000E+00
507
-1.66666667E-01 2.50000000E-01 0.00000000E+00
508
-8.33333333E-02 2.50000000E-01 8.33333333E-02
509
-2.50000000E-01 3.33333333E-01 0.00000000E+00
510
outvar1 : prtvol=0, do not print more k-points.
511
kpt22 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
512
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
513
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
514
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
515
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
516
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
517
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
518
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
519
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
520
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
521
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
522
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
523
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
524
-8.33333333E-02 5.00000000E-01 0.00000000E+00
525
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
526
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
527
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
528
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
529
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
530
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
531
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
532
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
533
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
534
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
535
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
536
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
537
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
538
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
539
5.00000000E-01 -8.33333333E-02 0.00000000E+00
540
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
541
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
542
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
543
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
544
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
545
-8.33333333E-02 3.33333333E-01 0.00000000E+00
546
-1.66666667E-01 4.16666667E-01 0.00000000E+00
547
-8.33333333E-02 4.16666667E-01 8.33333333E-02
548
-2.50000000E-01 5.00000000E-01 0.00000000E+00
549
-1.66666667E-01 5.00000000E-01 8.33333333E-02
550
-8.33333333E-02 5.00000000E-01 1.66666667E-01
551
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
552
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
553
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
554
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
555
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
556
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
557
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
558
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
559
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
560
5.00000000E-01 -2.50000000E-01 0.00000000E+00
561
outvar1 : prtvol=0, do not print more k-points.
562
kpt23 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
563
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
564
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
565
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
566
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
567
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
568
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
569
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
570
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
571
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
572
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
573
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
574
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
575
-8.33333333E-02 5.00000000E-01 0.00000000E+00
576
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
577
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
578
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
579
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
580
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
581
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
582
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
583
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
584
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
585
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
586
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
587
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
588
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
589
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
590
5.00000000E-01 -8.33333333E-02 0.00000000E+00
591
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
592
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
593
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
594
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
595
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
596
-8.33333333E-02 3.33333333E-01 0.00000000E+00
597
-1.66666667E-01 4.16666667E-01 0.00000000E+00
598
-8.33333333E-02 4.16666667E-01 8.33333333E-02
599
-2.50000000E-01 5.00000000E-01 0.00000000E+00
600
-1.66666667E-01 5.00000000E-01 8.33333333E-02
601
-8.33333333E-02 5.00000000E-01 1.66666667E-01
602
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
603
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
604
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
605
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
606
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
607
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
608
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
609
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
610
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
611
5.00000000E-01 -2.50000000E-01 0.00000000E+00
612
outvar1 : prtvol=0, do not print more k-points.
613
kpt24 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
614
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
615
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
616
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
617
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
618
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
619
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
620
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
621
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
622
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
623
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
624
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
625
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
626
-8.33333333E-02 5.00000000E-01 0.00000000E+00
627
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
628
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
629
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
630
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
631
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
632
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
633
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
634
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
635
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
636
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
637
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
638
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
639
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
640
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
641
5.00000000E-01 -8.33333333E-02 0.00000000E+00
642
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
643
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
644
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
645
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
646
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
647
-8.33333333E-02 3.33333333E-01 0.00000000E+00
648
-1.66666667E-01 4.16666667E-01 0.00000000E+00
649
-8.33333333E-02 4.16666667E-01 8.33333333E-02
650
-2.50000000E-01 5.00000000E-01 0.00000000E+00
651
-1.66666667E-01 5.00000000E-01 8.33333333E-02
652
-8.33333333E-02 5.00000000E-01 1.66666667E-01
653
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
654
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
655
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
656
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
657
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
658
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
659
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
660
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
661
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
662
5.00000000E-01 -2.50000000E-01 0.00000000E+00
663
outvar1 : prtvol=0, do not print more k-points.
664
kpt31 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
665
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
666
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
667
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
668
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
669
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
670
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
671
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
672
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
673
-8.33333333E-02 5.00000000E-01 0.00000000E+00
674
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
675
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
676
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
677
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
678
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
679
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
680
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
681
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
682
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
683
5.00000000E-01 -8.33333333E-02 0.00000000E+00
684
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
685
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
686
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
687
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
688
-8.33333333E-02 3.33333333E-01 0.00000000E+00
689
-1.66666667E-01 4.16666667E-01 0.00000000E+00
690
-8.33333333E-02 4.16666667E-01 8.33333333E-02
691
-2.50000000E-01 5.00000000E-01 0.00000000E+00
692
-1.66666667E-01 5.00000000E-01 8.33333333E-02
693
-8.33333333E-02 5.00000000E-01 1.66666667E-01
694
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
695
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
696
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
697
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
698
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
699
5.00000000E-01 -2.50000000E-01 0.00000000E+00
700
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
701
-3.33333333E-01 -2.50000000E-01 1.66666667E-01
702
4.16666667E-01 -1.66666667E-01 0.00000000E+00
703
5.00000000E-01 -1.66666667E-01 8.33333333E-02
704
-4.16666667E-01 -1.66666667E-01 1.66666667E-01
705
-3.33333333E-01 -1.66666667E-01 2.50000000E-01
706
-2.50000000E-01 -1.66666667E-01 3.33333333E-01
707
3.33333333E-01 -8.33333333E-02 0.00000000E+00
708
-4.16666667E-01 -8.33333333E-02 2.50000000E-01
709
-3.33333333E-01 -8.33333333E-02 3.33333333E-01
710
-8.33333333E-02 1.66666667E-01 0.00000000E+00
711
-1.66666667E-01 2.50000000E-01 0.00000000E+00
712
-8.33333333E-02 2.50000000E-01 8.33333333E-02
713
-2.50000000E-01 3.33333333E-01 0.00000000E+00
714
outvar1 : prtvol=0, do not print more k-points.
715
kpt32 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
716
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
717
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
718
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
719
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
720
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
721
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
722
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
723
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
724
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
725
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
726
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
727
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
728
-8.33333333E-02 5.00000000E-01 0.00000000E+00
729
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
730
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
731
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
732
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
733
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
734
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
735
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
736
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
737
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
738
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
739
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
740
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
741
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
742
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
743
5.00000000E-01 -8.33333333E-02 0.00000000E+00
744
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
745
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
746
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
747
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
748
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
749
-8.33333333E-02 3.33333333E-01 0.00000000E+00
750
-1.66666667E-01 4.16666667E-01 0.00000000E+00
751
-8.33333333E-02 4.16666667E-01 8.33333333E-02
752
-2.50000000E-01 5.00000000E-01 0.00000000E+00
753
-1.66666667E-01 5.00000000E-01 8.33333333E-02
754
-8.33333333E-02 5.00000000E-01 1.66666667E-01
755
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
756
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
757
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
758
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
759
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
760
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
761
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
762
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
763
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
764
5.00000000E-01 -2.50000000E-01 0.00000000E+00
765
outvar1 : prtvol=0, do not print more k-points.
766
kpt33 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
767
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
768
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
769
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
770
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
771
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
772
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
773
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
774
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
775
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
776
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
777
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
778
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
779
-8.33333333E-02 5.00000000E-01 0.00000000E+00
780
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
781
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
782
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
783
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
784
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
785
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
786
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
787
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
788
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
789
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
790
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
791
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
792
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
793
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
794
5.00000000E-01 -8.33333333E-02 0.00000000E+00
795
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
796
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
797
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
798
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
799
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
800
-8.33333333E-02 3.33333333E-01 0.00000000E+00
801
-1.66666667E-01 4.16666667E-01 0.00000000E+00
802
-8.33333333E-02 4.16666667E-01 8.33333333E-02
803
-2.50000000E-01 5.00000000E-01 0.00000000E+00
804
-1.66666667E-01 5.00000000E-01 8.33333333E-02
805
-8.33333333E-02 5.00000000E-01 1.66666667E-01
806
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
807
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
808
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
809
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
810
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
811
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
812
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
813
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
814
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
815
5.00000000E-01 -2.50000000E-01 0.00000000E+00
816
outvar1 : prtvol=0, do not print more k-points.
817
kpt34 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
818
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
819
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
820
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
821
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
822
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
823
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
824
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
825
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
826
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
827
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
828
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
829
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
830
-8.33333333E-02 5.00000000E-01 0.00000000E+00
831
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
832
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
833
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
834
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
835
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
836
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
837
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
838
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
839
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
840
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
841
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
842
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
843
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
844
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
845
5.00000000E-01 -8.33333333E-02 0.00000000E+00
846
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
847
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
848
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
849
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
850
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
851
-8.33333333E-02 3.33333333E-01 0.00000000E+00
852
-1.66666667E-01 4.16666667E-01 0.00000000E+00
853
-8.33333333E-02 4.16666667E-01 8.33333333E-02
854
-2.50000000E-01 5.00000000E-01 0.00000000E+00
855
-1.66666667E-01 5.00000000E-01 8.33333333E-02
856
-8.33333333E-02 5.00000000E-01 1.66666667E-01
857
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
858
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
859
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
860
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
861
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
862
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
863
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
864
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
865
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
866
5.00000000E-01 -2.50000000E-01 0.00000000E+00
867
outvar1 : prtvol=0, do not print more k-points.
868
kptrlen 6.38371065E+01
869
kptopt11 1
870
kptopt12 2
871
kptopt13 2
872
kptopt14 2
873
kptopt21 1
874
kptopt22 2
875
kptopt23 2
876
kptopt24 2
877
kptopt31 1
878
kptopt32 2
879
kptopt33 2
880
kptopt34 2
881
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
882
P mkmem11 28
883
P mkmem12 432
884
P mkmem13 432
885
P mkmem14 432
886
P mkmem21 126
887
P mkmem22 432
888
P mkmem23 432
889
P mkmem24 432
890
P mkmem31 126
891
P mkmem32 432
892
P mkmem33 432
893
P mkmem34 432
894
P mkqmem11 28
895
P mkqmem12 432
896
P mkqmem13 432
897
P mkqmem14 432
898
P mkqmem21 126
899
P mkqmem22 432
900
P mkqmem23 432
901
P mkqmem24 432
902
P mkqmem31 126
903
P mkqmem32 432
904
P mkqmem33 432
905
P mkqmem34 432
906
P mk1mem11 28
907
P mk1mem12 432
908
P mk1mem13 432
909
P mk1mem14 432
910
P mk1mem21 126
911
P mk1mem22 432
912
P mk1mem23 432
913
P mk1mem24 432
914
P mk1mem31 126
915
P mk1mem32 432
916
P mk1mem33 432
917
P mk1mem34 432
918
natom 2
919
nband11 5
920
nband12 4
921
nband13 4
922
nband14 4
923
nband21 5
924
nband22 4
925
nband23 4
926
nband24 4
927
nband31 5
928
nband32 4
929
nband33 4
930
nband34 4
931
ndtset 12
932
ngfft 16 16 16
933
nkpt11 28
934
nkpt12 432
935
nkpt13 432
936
nkpt14 432
937
nkpt21 126
938
nkpt22 432
939
nkpt23 432
940
nkpt24 432
941
nkpt31 126
942
nkpt32 432
943
nkpt33 432
944
nkpt34 432
945
nstep 100
946
nsym11 24
947
nsym12 24
948
nsym13 24
949
nsym14 24
950
nsym21 4
951
nsym22 4
952
nsym23 4
953
nsym24 4
954
nsym31 4
955
nsym32 4
956
nsym33 4
957
nsym34 4
958
ntypat 2
959
occ11 2.000000 2.000000 2.000000 2.000000 0.000000
960
occ13 2.000000 2.000000 2.000000 2.000000
961
occ14 2.000000 2.000000 2.000000 2.000000
962
occ21 2.000000 2.000000 2.000000 2.000000 0.000000
963
occ23 2.000000 2.000000 2.000000 2.000000
964
occ24 2.000000 2.000000 2.000000 2.000000
965
occ31 2.000000 2.000000 2.000000 2.000000 0.000000
966
occ33 2.000000 2.000000 2.000000 2.000000
967
occ34 2.000000 2.000000 2.000000 2.000000
968
optdriver11 0
969
optdriver12 0
970
optdriver13 1
971
optdriver14 1
972
optdriver21 0
973
optdriver22 0
974
optdriver23 1
975
optdriver24 1
976
optdriver31 0
977
optdriver32 0
978
optdriver33 1
979
optdriver34 1
980
prtden11 1
981
prtden12 0
982
prtden13 0
983
prtden14 0
984
prtden21 1
985
prtden22 0
986
prtden23 0
987
prtden24 0
988
prtden31 1
989
prtden32 0
990
prtden33 0
991
prtden34 0
992
prtwf11 1
993
prtwf12 1
994
prtwf13 1
995
prtwf14 0
996
prtwf21 1
997
prtwf22 1
998
prtwf23 1
999
prtwf24 0
1000
prtwf31 1
1001
prtwf32 1
1002
prtwf33 1
1003
prtwf34 0
1004
rfdir11 0 0 0
1005
rfdir12 0 0 0
1006
rfdir13 1 1 1
1007
rfdir14 1 1 1
1008
rfdir21 0 0 0
1009
rfdir22 0 0 0
1010
rfdir23 1 1 1
1011
rfdir24 1 1 1
1012
rfdir31 0 0 0
1013
rfdir32 0 0 0
1014
rfdir33 1 1 1
1015
rfdir34 1 1 1
1016
rfelfd11 0
1017
rfelfd12 0
1018
rfelfd13 2
1019
rfelfd14 3
1020
rfelfd21 0
1021
rfelfd22 0
1022
rfelfd23 2
1023
rfelfd24 3
1024
rfelfd31 0
1025
rfelfd32 0
1026
rfelfd33 2
1027
rfelfd34 3
1028
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
1029
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
1030
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
1031
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
1032
spgroup11 216
1033
spgroup12 216
1034
spgroup13 216
1035
spgroup14 216
1036
spgroup21 0
1037
spgroup22 0
1038
spgroup23 0
1039
spgroup24 0
1040
spgroup31 0
1041
spgroup32 0
1042
spgroup33 0
1043
spgroup34 0
1044
symafm11 1 1 1 1 1 1 1 1 1 1
1045
1 1 1 1 1 1 1 1 1 1
1046
1 1 1 1
1047
symafm12 1 1 1 1 1 1 1 1 1 1
1048
1 1 1 1 1 1 1 1 1 1
1049
1 1 1 1
1050
symafm13 1 1 1 1 1 1 1 1 1 1
1051
1 1 1 1 1 1 1 1 1 1
1052
1 1 1 1
1053
symafm14 1 1 1 1 1 1 1 1 1 1
1054
1 1 1 1 1 1 1 1 1 1
1055
1 1 1 1
1056
symafm21 1 1 1 1
1057
symafm22 1 1 1 1
1058
symafm23 1 1 1 1
1059
symafm24 1 1 1 1
1060
symafm31 1 1 1 1
1061
symafm32 1 1 1 1
1062
symafm33 1 1 1 1
1063
symafm34 1 1 1 1
1064
symrel11 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
1065
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
1066
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1067
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
1068
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1069
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1070
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
1071
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
1072
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
1073
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
1074
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
1075
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
1076
symrel12 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
1077
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
1078
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1079
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
1080
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1081
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1082
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
1083
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
1084
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
1085
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
1086
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
1087
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
1088
symrel13 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
1089
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
1090
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1091
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
1092
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1093
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1094
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
1095
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
1096
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
1097
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
1098
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
1099
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
1100
symrel14 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
1101
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
1102
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1103
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
1104
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1105
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1106
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
1107
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
1108
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
1109
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
1110
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
1111
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
1112
symrel21 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1113
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
1114
symrel22 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1115
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
1116
symrel23 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1117
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
1118
symrel24 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1119
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
1120
symrel31 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1121
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
1122
symrel32 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1123
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
1124
symrel33 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1125
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
1126
symrel34 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
1127
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
1128
tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1129
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1130
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1131
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1132
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1133
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1134
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1135
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1136
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1137
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1138
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1139
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1140
tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1141
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1142
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1143
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1144
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1145
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1146
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1147
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1148
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1149
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1150
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1151
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1152
tnons13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1153
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1154
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1155
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1156
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1157
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1158
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1159
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1160
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1161
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1162
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1163
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1164
tnons14 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1165
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1166
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1167
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1168
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1169
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1170
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1171
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1172
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1173
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1174
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1175
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1176
tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1177
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1178
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1179
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1180
tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1181
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1182
tnons24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1183
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1184
tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1185
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1186
tnons32 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1187
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1188
tnons33 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1189
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1190
tnons34 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1191
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1192
toldfe11 1.00000000E-12 Hartree
1193
toldfe12 0.00000000E+00 Hartree
1194
toldfe13 0.00000000E+00 Hartree
1195
toldfe14 1.00000000E-12 Hartree
1196
toldfe21 1.00000000E-12 Hartree
1197
toldfe22 0.00000000E+00 Hartree
1198
toldfe23 0.00000000E+00 Hartree
1199
toldfe24 1.00000000E-12 Hartree
1200
toldfe31 1.00000000E-12 Hartree
1201
toldfe32 0.00000000E+00 Hartree
1202
toldfe33 0.00000000E+00 Hartree
1203
toldfe34 1.00000000E-12 Hartree
1204
tolwfr11 0.00000000E+00
1205
tolwfr12 1.00000000E-22
1206
tolwfr13 1.00000000E-22
1207
tolwfr14 0.00000000E+00
1208
tolwfr21 0.00000000E+00
1209
tolwfr22 1.00000000E-22
1210
tolwfr23 1.00000000E-22
1211
tolwfr24 0.00000000E+00
1212
tolwfr31 0.00000000E+00
1213
tolwfr32 1.00000000E-22
1214
tolwfr33 1.00000000E-22
1215
tolwfr34 0.00000000E+00
1216
typat 1 2
1217
wtk11 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
1218
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
1219
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
1220
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
1221
0.05556 0.00926 0.00926 0.00926
1222
wtk12 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1223
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1224
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1225
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1226
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1227
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1228
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1229
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1230
0.00231 0.00231
1231
outvar1 : prtvol=0, do not print more k-points.
1232
wtk13 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1233
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1234
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1235
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1236
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1237
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1238
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1239
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1240
0.00231 0.00231
1241
outvar1 : prtvol=0, do not print more k-points.
1242
wtk14 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1243
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1244
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1245
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1246
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1247
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1248
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1249
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1250
0.00231 0.00231
1251
outvar1 : prtvol=0, do not print more k-points.
1252
wtk21 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1253
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1254
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1255
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1256
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1257
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1258
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1259
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1260
0.00926 0.00926
1261
outvar1 : prtvol=0, do not print more k-points.
1262
wtk22 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1263
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1264
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1265
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1266
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1267
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1268
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1269
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1270
0.00231 0.00231
1271
outvar1 : prtvol=0, do not print more k-points.
1272
wtk23 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1273
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1274
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1275
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1276
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1277
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1278
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1279
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1280
0.00231 0.00231
1281
outvar1 : prtvol=0, do not print more k-points.
1282
wtk24 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1283
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1284
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1285
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1286
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1287
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1288
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1289
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1290
0.00231 0.00231
1291
outvar1 : prtvol=0, do not print more k-points.
1292
wtk31 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1293
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1294
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1295
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1296
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1297
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1298
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1299
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
1300
0.00926 0.00926
1301
outvar1 : prtvol=0, do not print more k-points.
1302
wtk32 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1303
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1304
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1305
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1306
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1307
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1308
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1309
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1310
0.00231 0.00231
1311
outvar1 : prtvol=0, do not print more k-points.
1312
wtk33 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1313
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1314
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1315
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1316
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1317
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1318
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1319
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1320
0.00231 0.00231
1321
outvar1 : prtvol=0, do not print more k-points.
1322
wtk34 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1323
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1324
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1325
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1326
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1327
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1328
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1329
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
1330
0.00231 0.00231
1331
outvar1 : prtvol=0, do not print more k-points.
1332
xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1333
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
1334
xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1335
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
1336
xangst13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1337
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
1338
xangst14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1339
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
1340
xangst21 5.2917721080E-03 6.0692623042E-20 -6.0692623042E-20
1341
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
1342
xangst22 5.2917721080E-03 6.0692623042E-20 -6.0692623042E-20
1343
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
1344
xangst23 5.2917721080E-03 6.0692623042E-20 -6.0692623042E-20
1345
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
1346
xangst24 5.2917721080E-03 6.0692623042E-20 -6.0692623042E-20
1347
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
1348
xangst31 -5.2917721080E-03 -6.0692623042E-20 6.0692623042E-20
1349
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
1350
xangst32 -5.2917721080E-03 -6.0692623042E-20 6.0692623042E-20
1351
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
1352
xangst33 -5.2917721080E-03 -6.0692623042E-20 6.0692623042E-20
1353
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
1354
xangst34 -5.2917721080E-03 -6.0692623042E-20 6.0692623042E-20
1355
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
1356
xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1357
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
1358
xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1359
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
1360
xcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1361
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
1362
xcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1363
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
1364
xcart21 1.0000000000E-02 1.1469243536E-19 -1.1469243536E-19
1365
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
1366
xcart22 1.0000000000E-02 1.1469243536E-19 -1.1469243536E-19
1367
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
1368
xcart23 1.0000000000E-02 1.1469243536E-19 -1.1469243536E-19
1369
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
1370
xcart24 1.0000000000E-02 1.1469243536E-19 -1.1469243536E-19
1371
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
1372
xcart31 -1.0000000000E-02 -1.1469243536E-19 1.1469243536E-19
1373
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
1374
xcart32 -1.0000000000E-02 -1.1469243536E-19 1.1469243536E-19
1375
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
1376
xcart33 -1.0000000000E-02 -1.1469243536E-19 1.1469243536E-19
1377
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
1378
xcart34 -1.0000000000E-02 -1.1469243536E-19 1.1469243536E-19
1379
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
1380
xred11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1381
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
1382
xred12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1383
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
1384
xred13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1385
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
1386
xred14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1387
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
1388
xred21 -9.3989222375E-04 9.3989222375E-04 9.3989222375E-04
1389
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
1390
xred22 -9.3989222375E-04 9.3989222375E-04 9.3989222375E-04
1391
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
1392
xred23 -9.3989222375E-04 9.3989222375E-04 9.3989222375E-04
1393
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
1394
xred24 -9.3989222375E-04 9.3989222375E-04 9.3989222375E-04
1395
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
1396
xred31 9.3989222375E-04 -9.3989222375E-04 -9.3989222375E-04
1397
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
1398
xred32 9.3989222375E-04 -9.3989222375E-04 -9.3989222375E-04
1399
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
1400
xred33 9.3989222375E-04 -9.3989222375E-04 -9.3989222375E-04
1401
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
1402
xred34 9.3989222375E-04 -9.3989222375E-04 -9.3989222375E-04
1403
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
1404
znucl 13.00000 33.00000
1405
1406
================================================================================
1407
1408
chkinp: Checking input parameters for consistency, jdtset=11.
1409
1410
chkinp: Checking input parameters for consistency, jdtset=12.
1411
1412
chkinp: Checking input parameters for consistency, jdtset=13.
1413
1414
chkinp: Checking input parameters for consistency, jdtset=14.
1415
1416
chkinp: Checking input parameters for consistency, jdtset=21.
1417
1418
chkinp: Checking input parameters for consistency, jdtset=22.
1419
1420
chkinp: Checking input parameters for consistency, jdtset=23.
1421
1422
chkinp: Checking input parameters for consistency, jdtset=24.
1423
1424
chkinp: Checking input parameters for consistency, jdtset=31.
1425
1426
chkinp: Checking input parameters for consistency, jdtset=32.
1427
1428
chkinp: Checking input parameters for consistency, jdtset=33.
1429
1430
chkinp: Checking input parameters for consistency, jdtset=34.
1431
1432
================================================================================
1433
== DATASET 11 ==================================================================
1434
1435
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
1436
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
1437
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
1438
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
1439
Unit cell volume ucvol= 3.0109659E+02 bohr^3
1440
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
1441
1442
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
1443
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
1444
1445
--- Pseudopotential description ------------------------------------------------
1446
- pspini: atom type 1 psp file is ../../Psps/13al.pspnc
1447
- pspatm: opening atomic psp file ../../Psps/13al.pspnc
1448
Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994
1449
13.00000 3.00000 940714 znucl, zion, pspdat
1450
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
1451
0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
1452
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1453
1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
1454
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1455
2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp
1456
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1457
2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg
1458
pspatm: epsatm= 0.22155260
1459
--- l ekb(1:nproj) -->
1460
0 2.540658
1461
1 1.353815
1462
pspatm: atomic psp has been read and splines computed
1463
1464
- pspini: atom type 2 psp file is ../../Psps/33as.pspnc
1465
- pspatm: opening atomic psp file ../../Psps/33as.pspnc
1466
Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
1467
33.00000 5.00000 940714 znucl, zion, pspdat
1468
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
1469
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
1470
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1471
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
1472
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1473
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
1474
pspatm: epsatm= 27.20579911
1475
--- l ekb(1:nproj) -->
1476
0 0.838751
1477
pspatm: atomic psp has been read and splines computed
1478
1479
2.19418814E+02 ecore*ucvol(ha*bohr**3)
1480
--------------------------------------------------------------------------------
1481
1482
P newkpt: treating 5 bands with npw= 174 for ikpt= 1
1483
P newkpt: treating 5 bands with npw= 186 for ikpt= 2
1484
P newkpt: treating 5 bands with npw= 180 for ikpt= 3
1485
P newkpt: treating 5 bands with npw= 185 for ikpt= 4
1486
P newkpt: treating 5 bands with npw= 182 for ikpt= 5
1487
P newkpt: treating 5 bands with npw= 185 for ikpt= 6
1488
P newkpt: treating 5 bands with npw= 184 for ikpt= 7
1489
P newkpt: treating 5 bands with npw= 186 for ikpt= 8
1490
P newkpt: treating 5 bands with npw= 188 for ikpt= 9
1491
P newkpt: treating 5 bands with npw= 187 for ikpt= 10
1492
P newkpt: treating 5 bands with npw= 187 for ikpt= 11
1493
P newkpt: treating 5 bands with npw= 183 for ikpt= 12
1494
P newkpt: treating 5 bands with npw= 186 for ikpt= 13
1495
P newkpt: treating 5 bands with npw= 187 for ikpt= 14
1496
P newkpt: treating 5 bands with npw= 190 for ikpt= 15
1497
P newkpt: treating 5 bands with npw= 190 for ikpt= 16
1498
P newkpt: treating 5 bands with npw= 190 for ikpt= 17
1499
P newkpt: treating 5 bands with npw= 186 for ikpt= 18
1500
P newkpt: treating 5 bands with npw= 178 for ikpt= 19
1501
P newkpt: treating 5 bands with npw= 186 for ikpt= 20
1502
P newkpt: treating 5 bands with npw= 186 for ikpt= 21
1503
P newkpt: treating 5 bands with npw= 184 for ikpt= 22
1504
P newkpt: treating 5 bands with npw= 192 for ikpt= 23
1505
P newkpt: treating 5 bands with npw= 191 for ikpt= 24
1506
P newkpt: treating 5 bands with npw= 190 for ikpt= 25
1507
P newkpt: treating 5 bands with npw= 172 for ikpt= 26
1508
P newkpt: treating 5 bands with npw= 180 for ikpt= 27
1509
P newkpt: treating 5 bands with npw= 183 for ikpt= 28
1510
1511
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
1512
1513
================================================================================
1514
1515
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
1516
ETOT 1 -10.129883519633 -1.013E+01 1.003E-02 3.272E+00 1.898E-29 1.898E-29
1517
ETOT 2 -10.136655419521 -6.772E-03 5.067E-05 1.113E-01 1.898E-29 0.000E+00
1518
ETOT 3 -10.136855950066 -2.005E-04 1.770E-05 1.172E-02 1.582E-30 1.582E-30
1519
ETOT 4 -10.136873197843 -1.725E-05 8.057E-07 6.788E-04 3.954E-30 2.373E-30
1520
ETOT 5 -10.136871256840 1.941E-06 3.107E-08 2.695E-03 1.147E-29 9.095E-30
1521
ETOT 6 -10.136873551510 -2.295E-06 6.371E-08 5.965E-04 1.127E-29 2.175E-30
1522
ETOT 7 -10.136874063451 -5.119E-07 5.670E-08 1.695E-05 2.768E-30 5.932E-31
1523
ETOT 8 -10.136874080584 -1.713E-08 8.506E-10 1.720E-06 9.886E-32 5.932E-31
1524
ETOT 9 -10.136874081968 -1.385E-09 2.242E-10 2.206E-08 5.932E-31 0.000E+00
1525
ETOT 10 -10.136874081981 -1.265E-11 6.963E-12 4.026E-09 0.000E+00 0.000E+00
1526
ETOT 11 -10.136874081981 -4.885E-13 1.452E-12 2.484E-09 0.000E+00 0.000E+00
1527
ETOT 12 -10.136874081983 -1.949E-12 1.110E-13 3.167E-10 0.000E+00 0.000E+00
1528
ETOT 13 -10.136874081983 -2.540E-13 2.860E-14 8.981E-13 0.000E+00 0.000E+00
1529
ETOT 14 -10.136874081983 1.421E-14 1.405E-15 5.931E-14 0.000E+00 0.000E+00
1530
1531
At SCF step 14, etot is converged :
1532
for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-12
1533
1534
Cartesian components of stress tensor (hartree/bohr^3)
1535
sigma(1 1)= -1.22633370E-09 sigma(3 2)= 0.00000000E+00
1536
sigma(2 2)= -1.22633370E-09 sigma(3 1)= 0.00000000E+00
1537
sigma(3 3)= -1.22633370E-09 sigma(2 1)= 0.00000000E+00
1538
1539
================================================================================
1540
1541
----iterations are completed or convergence reached----
1542
1543
Mean square residual over all n,k,spin= 1.9432E-17; max= 1.4051E-15
1544
-0.0833 -0.1667 0.0000 1 1.40511E-15 kpt; spin; max resid(k); each band:
1545
1.49E-17 7.03E-18 4.41E-20 1.99E-18 1.41E-15
1546
-0.0833 -0.3333 0.0000 1 1.38026E-17 kpt; spin; max resid(k); each band:
1547
9.89E-18 3.79E-18 2.75E-20 3.12E-18 1.38E-17
1548
-0.1667 -0.2500 0.0000 1 5.13840E-17 kpt; spin; max resid(k); each band:
1549
6.19E-18 5.39E-18 1.75E-18 2.14E-20 5.14E-17
1550
-0.0833 -0.2500 0.0833 1 1.85035E-16 kpt; spin; max resid(k); each band:
1551
8.79E-18 4.92E-18 2.71E-18 1.31E-18 1.85E-16
1552
-0.0833 0.5000 0.0000 1 1.33656E-17 kpt; spin; max resid(k); each band:
1553
7.35E-18 1.16E-18 2.78E-18 2.94E-20 1.34E-17
1554
-0.1667 -0.4167 0.0000 1 1.37099E-17 kpt; spin; max resid(k); each band:
1555
6.49E-18 3.08E-18 4.04E-18 1.71E-20 1.37E-17
1556
-0.0833 -0.4167 0.0833 1 1.86274E-17 kpt; spin; max resid(k); each band:
1557
7.03E-18 1.90E-18 3.83E-18 8.16E-19 1.86E-17
1558
-0.2500 -0.3333 0.0000 1 1.13200E-17 kpt; spin; max resid(k); each band:
1559
5.79E-18 4.74E-18 1.60E-18 3.23E-19 1.13E-17
1560
-0.1667 -0.3333 0.0833 1 3.29105E-17 kpt; spin; max resid(k); each band:
1561
5.94E-18 4.07E-18 3.00E-18 1.85E-18 3.29E-17
1562
-0.0833 -0.3333 0.1667 1 1.16568E-16 kpt; spin; max resid(k); each band:
1563
5.18E-18 2.96E-18 4.69E-18 2.21E-18 1.17E-16
1564
-0.0833 0.3333 0.0000 1 9.54381E-18 kpt; spin; max resid(k); each band:
1565
9.08E-18 2.95E-18 2.36E-18 2.84E-20 9.54E-18
1566
-0.1667 0.4167 0.0000 1 1.13511E-17 kpt; spin; max resid(k); each band:
1567
5.01E-18 1.39E-18 3.89E-18 1.94E-20 1.14E-17
1568
-0.2500 0.5000 0.0000 1 8.14163E-18 kpt; spin; max resid(k); each band:
1569
4.22E-18 2.10E-18 3.88E-18 3.48E-19 8.14E-18
1570
-0.1667 0.5000 0.0833 1 2.54452E-17 kpt; spin; max resid(k); each band:
1571
3.76E-18 1.37E-18 4.38E-18 1.92E-18 2.54E-17
1572
-0.3333 -0.4167 0.0000 1 9.81419E-18 kpt; spin; max resid(k); each band:
1573
5.07E-18 2.97E-18 2.21E-18 3.09E-19 9.81E-18
1574
-0.2500 -0.4167 0.0833 1 1.53487E-17 kpt; spin; max resid(k); each band:
1575
4.59E-18 2.70E-18 3.44E-18 2.52E-18 1.53E-17
1576
-0.1667 -0.4167 0.1667 1 2.55110E-16 kpt; spin; max resid(k); each band:
1577
2.56E-18 1.76E-18 5.85E-18 6.71E-18 2.55E-16
1578
-0.0833 -0.4167 0.2500 1 1.00139E-17 kpt; spin; max resid(k); each band:
1579
2.46E-18 9.02E-19 4.65E-18 2.40E-18 1.00E-17
1580
-0.0833 0.1667 0.0000 1 1.98670E-17 kpt; spin; max resid(k); each band:
1581
1.30E-17 5.50E-18 1.39E-18 2.42E-20 1.99E-17
1582
-0.1667 0.2500 0.0000 1 1.06465E-17 kpt; spin; max resid(k); each band:
1583
8.26E-18 4.03E-18 3.02E-18 1.87E-20 1.06E-17
1584
-0.2500 0.3333 0.0000 1 7.51979E-18 kpt; spin; max resid(k); each band:
1585
3.76E-18 1.90E-18 4.39E-18 1.41E-20 7.52E-18
1586
-0.3333 0.4167 0.0000 1 7.64813E-18 kpt; spin; max resid(k); each band:
1587
2.56E-18 8.41E-19 4.09E-18 3.55E-19 7.65E-18
1588
-0.4167 0.5000 0.0000 1 8.69494E-18 kpt; spin; max resid(k); each band:
1589
3.84E-18 6.93E-19 2.48E-18 3.07E-19 8.69E-18
1590
-0.3333 0.5000 0.0833 1 1.31216E-17 kpt; spin; max resid(k); each band:
1591
2.98E-18 9.09E-19 3.71E-18 2.92E-18 1.31E-17
1592
-0.2500 0.5000 0.1667 1 2.42800E-17 kpt; spin; max resid(k); each band:
1593
1.57E-18 5.82E-19 4.57E-18 7.67E-18 2.43E-17
1594
-0.0833 0.0000 0.0000 1 1.95249E-17 kpt; spin; max resid(k); each band:
1595
1.85E-17 6.17E-18 6.50E-20 6.50E-20 1.95E-17
1596
-0.2500 0.0000 0.0000 1 1.15102E-17 kpt; spin; max resid(k); each band:
1597
1.15E-17 4.29E-18 3.42E-20 3.42E-20 8.38E-18
1598
-0.4167 0.0000 0.0000 1 8.44698E-18 kpt; spin; max resid(k); each band:
1599
8.45E-18 1.91E-18 3.48E-20 3.48E-20 7.14E-18
1600
reduced coordinates (array xred) for 2 atoms
1601
0.000000000000 0.000000000000 0.000000000000
1602
0.250000000000 0.250000000000 0.250000000000
1603
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1604
1 0.000000000000 0.000000000000 0.000000000000
1605
2 0.000000000000 0.000000000000 0.000000000000
1606
1607
cartesian coordinates (angstrom) at end:
1608
1 0.00000000000000 0.00000000000000 0.00000000000000
1609
2 1.40754758212239 1.40754758212239 1.40754758212239
1610
1611
cartesian forces (hartree/bohr) at end:
1612
1 0.00000000000000 0.00000000000000 0.00000000000000
1613
2 0.00000000000000 0.00000000000000 0.00000000000000
1614
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
1615
1616
cartesian forces (eV/Angstrom) at end:
1617
1 0.00000000000000 0.00000000000000 0.00000000000000
1618
2 0.00000000000000 0.00000000000000 0.00000000000000
1619
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
1620
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
1621
= 5.630190328490 5.630190328490 5.630190328490 angstroms
1622
Fermi (or HOMO) energy (hartree) = 0.08156 Average Vxc (hartree)= -0.34400
1623
Eigenvalues (hartree) for nkpt= 28 k points:
1624
kpt# 1, nband= 5, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
1625
-0.34708 0.01762 0.06564 0.06948 0.20102
1626
kpt# 2, nband= 5, wtk= 0.02778, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
1627
-0.32326 -0.07050 0.05063 0.05092 0.18462
1628
kpt# 3, nband= 5, wtk= 0.02778, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
1629
-0.33400 -0.02222 0.04388 0.04466 0.19101
1630
kpt# 4, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
1631
-0.32827 -0.04575 0.02616 0.05995 0.20900
1632
kpt# 5, nband= 5, wtk= 0.02778, kpt= -0.0833 0.5000 0.0000 (reduced coord)
1633
-0.30172 -0.12079 0.03562 0.04859 0.17433
1634
kpt# 6, nband= 5, wtk= 0.02778, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
1635
-0.30853 -0.09153 0.01577 0.03525 0.18673
1636
kpt# 7, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
1637
-0.30297 -0.10811 0.01133 0.04368 0.19729
1638
kpt# 8, nband= 5, wtk= 0.02778, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
1639
-0.31627 -0.06011 0.01977 0.02586 0.16735
1640
kpt# 9, nband= 5, wtk= 0.05556, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
1641
-0.31188 -0.07372 0.00394 0.03296 0.19355
1642
kpt# 10, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
1643
-0.30412 -0.08989 -0.01740 0.04106 0.21652
1644
kpt# 11, nband= 5, wtk= 0.02778, kpt= -0.0833 0.3333 0.0000 (reduced coord)
1645
-0.31414 -0.09375 0.03412 0.05970 0.18021
1646
kpt# 12, nband= 5, wtk= 0.02778, kpt= -0.1667 0.4167 0.0000 (reduced coord)
1647
-0.29714 -0.11523 -0.00240 0.04239 0.19013
1648
kpt# 13, nband= 5, wtk= 0.02778, kpt= -0.2500 0.5000 0.0000 (reduced coord)
1649
-0.29383 -0.10390 -0.01892 0.02360 0.17003
1650
kpt# 14, nband= 5, wtk= 0.05556, kpt= -0.1667 0.5000 0.0833 (reduced coord)
1651
-0.29281 -0.11113 -0.01774 0.02617 0.19722
1652
kpt# 15, nband= 5, wtk= 0.02778, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
1653
-0.29724 -0.09279 0.00222 0.01232 0.14832
1654
kpt# 16, nband= 5, wtk= 0.05556, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
1655
-0.29484 -0.09615 -0.01450 0.01096 0.17484
1656
kpt# 17, nband= 5, wtk= 0.05556, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
1657
-0.29094 -0.10138 -0.03158 0.01140 0.22109
1658
kpt# 18, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
1659
-0.28695 -0.10552 -0.04292 0.01750 0.18921
1660
kpt# 19, nband= 5, wtk= 0.02778, kpt= -0.0833 0.1667 0.0000 (reduced coord)
1661
-0.34057 -0.01371 0.04954 0.07682 0.19660
1662
kpt# 20, nband= 5, wtk= 0.02778, kpt= -0.1667 0.2500 0.0000 (reduced coord)
1663
-0.31770 -0.07064 0.00295 0.06183 0.20873
1664
kpt# 21, nband= 5, wtk= 0.02778, kpt= -0.2500 0.3333 0.0000 (reduced coord)
1665
-0.29495 -0.10120 -0.03481 0.03870 0.18747
1666
kpt# 22, nband= 5, wtk= 0.02778, kpt= -0.3333 0.4167 0.0000 (reduced coord)
1667
-0.28416 -0.10809 -0.04158 0.01742 0.15932
1668
kpt# 23, nband= 5, wtk= 0.02778, kpt= -0.4167 0.5000 0.0000 (reduced coord)
1669
-0.28358 -0.11356 -0.00688 0.00530 0.13747
1670
kpt# 24, nband= 5, wtk= 0.05556, kpt= -0.3333 0.5000 0.0833 (reduced coord)
1671
-0.28300 -0.10991 -0.02578 -0.00008 0.16431
1672
kpt# 25, nband= 5, wtk= 0.05556, kpt= -0.2500 0.5000 0.1667 (reduced coord)
1673
-0.28252 -0.10568 -0.03827 -0.00985 0.21376
1674
kpt# 26, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0000 0.0000 (reduced coord)
1675
-0.35386 0.05468 0.08156 0.08156 0.17536
1676
kpt# 27, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0000 0.0000 (reduced coord)
1677
-0.33453 -0.04252 0.06632 0.06632 0.17393
1678
kpt# 28, nband= 5, wtk= 0.00926, kpt= -0.4167 0.0000 0.0000 (reduced coord)
1679
-0.30798 -0.11299 0.05507 0.05507 0.15849
1680
1681
,Min el dens= 2.7751E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
1682
, next min= 3.0226E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
1683
,Max el dens= 9.2728E-02 el/bohr^3 at reduced coord. 0.1875 0.1875 0.5000
1684
, next max= 9.2728E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
1685
1686
--------------------------------------------------------------------------------
1687
Components of total free energy (in Hartree) :
1688
1689
Kinetic energy = 2.94468975202452E+00
1690
Hartree energy = 8.04683839736791E-01
1691
XC energy =-4.34458396069844E+00
1692
Ewald energy =-8.45636963101837E+00
1693
PspCore energy = 7.28732306533539E-01
1694
Loc. psp. energy=-2.41951863953900E+00
1695
NL psp energy= 6.05492250977518E-01
1696
>>>>>>>>> Etotal=-1.01368740819834E+01
1697
1698
Other information on the energy :
1699
Total energy(eV)=-2.75838378272936E+02 ; Band energy (Ha)= -7.1631430454E-01
1700
--------------------------------------------------------------------------------
1701
1702
Cartesian components of stress tensor (hartree/bohr^3)
1703
sigma(1 1)= -1.22633370E-09 sigma(3 2)= 0.00000000E+00
1704
sigma(2 2)= -1.22633370E-09 sigma(3 1)= 0.00000000E+00
1705
sigma(3 3)= -1.22633370E-09 sigma(2 1)= 0.00000000E+00
1706
1707
-Cartesian components of stress tensor (GPa) [Pressure= 3.6080E-05 GPa]
1708
- sigma(1 1)= -3.60799783E-05 sigma(3 2)= 0.00000000E+00
1709
- sigma(2 2)= -3.60799783E-05 sigma(3 1)= 0.00000000E+00
1710
- sigma(3 3)= -3.60799783E-05 sigma(2 1)= 0.00000000E+00
1711
1712
================================================================================
1713
== DATASET 12 ==================================================================
1714
1715
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
1716
1717
mkfilename : getden/=0, take file _DEN from output of DATASET 11.
1718
1719
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
1720
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
1721
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
1722
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
1723
Unit cell volume ucvol= 3.0109659E+02 bohr^3
1724
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
1725
1726
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
1727
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
1728
--------------------------------------------------------------------------------
1729
1730
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS11_WFK
1731
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
1732
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 2 174
1733
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 3 174
1734
- newkpt: read input wf with ikpt,npw= 2 186, make ikpt,npw= 4 186
1735
- newkpt: read input wf with ikpt,npw= 3 180, make ikpt,npw= 5 180
1736
- newkpt: read input wf with ikpt,npw= 4 185, make ikpt,npw= 6 185
1737
- newkpt: read input wf with ikpt,npw= 3 180, make ikpt,npw= 7 180
1738
- newkpt: read input wf with ikpt,npw= 3 180, make ikpt,npw= 8 180
1739
- newkpt: read input wf with ikpt,npw= 4 185, make ikpt,npw= 9 185
1740
- newkpt: read input wf with ikpt,npw= 2 186, make ikpt,npw= 10 186
1741
- newkpt: read input wf with ikpt,npw= 4 185, make ikpt,npw= 11 185
1742
- newkpt: read input wf with ikpt,npw= 4 185, make ikpt,npw= 12 185
1743
- newkpt: read input wf with ikpt,npw= 2 186, make ikpt,npw= 13 186
1744
- newkpt: read input wf with ikpt,npw= 5 182, make ikpt,npw= 14 182
1745
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 15 185
1746
- newkpt: read input wf with ikpt,npw= 7 184, make ikpt,npw= 16 184
1747
- newkpt: read input wf with ikpt,npw= 8 186, make ikpt,npw= 17 186
1748
- newkpt: read input wf with ikpt,npw= 9 188, make ikpt,npw= 18 188
1749
- newkpt: read input wf with ikpt,npw= 10 187, make ikpt,npw= 19 187
1750
- newkpt: read input wf with ikpt,npw= 8 186, make ikpt,npw= 20 186
1751
- newkpt: read input wf with ikpt,npw= 8 186, make ikpt,npw= 21 186
1752
- newkpt: read input wf with ikpt,npw= 9 188, make ikpt,npw= 22 188
1753
- newkpt: read input wf with ikpt,npw= 10 187, make ikpt,npw= 23 187
1754
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 24 185
1755
- newkpt: read input wf with ikpt,npw= 9 188, make ikpt,npw= 25 188
1756
- newkpt: read input wf with ikpt,npw= 9 188, make ikpt,npw= 26 188
1757
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 27 185
1758
- newkpt: read input wf with ikpt,npw= 7 184, make ikpt,npw= 28 184
1759
- newkpt: read input wf with ikpt,npw= 5 182, make ikpt,npw= 29 182
1760
- newkpt: read input wf with ikpt,npw= 7 184, make ikpt,npw= 30 184
1761
- newkpt: read input wf with ikpt,npw= 10 187, make ikpt,npw= 31 187
1762
- newkpt: read input wf with ikpt,npw= 10 187, make ikpt,npw= 32 187
1763
- newkpt: read input wf with ikpt,npw= 7 184, make ikpt,npw= 33 184
1764
- newkpt: read input wf with ikpt,npw= 5 182, make ikpt,npw= 34 182
1765
- newkpt: read input wf with ikpt,npw= 11 187, make ikpt,npw= 35 187
1766
- newkpt: read input wf with ikpt,npw= 12 183, make ikpt,npw= 36 183
1767
- newkpt: read input wf with ikpt,npw= 7 184, make ikpt,npw= 37 184
1768
- newkpt: read input wf with ikpt,npw= 13 186, make ikpt,npw= 38 186
1769
- newkpt: read input wf with ikpt,npw= 14 187, make ikpt,npw= 39 187
1770
- newkpt: read input wf with ikpt,npw= 14 187, make ikpt,npw= 40 187
1771
- newkpt: read input wf with ikpt,npw= 15 190, make ikpt,npw= 41 190
1772
- newkpt: read input wf with ikpt,npw= 16 190, make ikpt,npw= 42 190
1773
- newkpt: read input wf with ikpt,npw= 17 190, make ikpt,npw= 43 190
1774
- newkpt: read input wf with ikpt,npw= 18 186, make ikpt,npw= 44 186
1775
- newkpt: read input wf with ikpt,npw= 15 190, make ikpt,npw= 45 190
1776
- newkpt: read input wf with ikpt,npw= 15 190, make ikpt,npw= 46 190
1777
- newkpt: read input wf with ikpt,npw= 16 190, make ikpt,npw= 47 190
1778
- newkpt: read input wf with ikpt,npw= 17 190, make ikpt,npw= 48 190
1779
- newkpt: read input wf with ikpt,npw= 18 186, make ikpt,npw= 49 186
1780
- newkpt: read input wf with ikpt,npw= 13 186, make ikpt,npw= 50 186
1781
- newkpt : prtvol=0 or 1, do not print more k-points.
1782
1783
1784
================================================================================
1785
Non-SCF case, kpt 1 ( -0.08333 -0.16667 0.00000), residuals and eigenvalues=
1786
8.60E-23 7.28E-23 1.95E-23 1.11E-23
1787
-3.4708E-01 1.7625E-02 6.5638E-02 6.9480E-02
1788
Non-SCF case, kpt 2 ( -0.16667 -0.08333 0.00000), residuals and eigenvalues=
1789
8.59E-23 7.29E-23 1.95E-23 1.11E-23
1790
-3.4708E-01 1.7625E-02 6.5638E-02 6.9480E-02
1791
Non-SCF case, kpt 3 ( -0.08333 -0.08333 0.08333), residuals and eigenvalues=
1792
8.60E-23 7.27E-23 1.94E-23 1.11E-23
1793
-3.4708E-01 1.7625E-02 6.5638E-02 6.9480E-02
1794
Non-SCF case, kpt 4 ( -0.08333 -0.33333 0.00000), residuals and eigenvalues=
1795
9.46E-23 9.42E-23 1.50E-23 9.04E-24
1796
-3.2326E-01 -7.0496E-02 5.0633E-02 5.0923E-02
1797
Non-SCF case, kpt 5 ( -0.16667 -0.25000 0.00000), residuals and eigenvalues=
1798
1.12E-23 3.19E-23 7.80E-23 9.68E-24
1799
-3.3400E-01 -2.2219E-02 4.3885E-02 4.4663E-02
1800
Non-SCF case, kpt 6 ( -0.08333 -0.25000 0.08333), residuals and eigenvalues=
1801
9.59E-23 5.04E-23 5.22E-23 6.08E-23
1802
-3.2827E-01 -4.5748E-02 2.6158E-02 5.9952E-02
1803
Non-SCF case, kpt 7 ( -0.25000 -0.16667 0.00000), residuals and eigenvalues=
1804
1.12E-23 3.19E-23 7.78E-23 9.69E-24
1805
-3.3400E-01 -2.2219E-02 4.3885E-02 4.4663E-02
1806
Non-SCF case, kpt 8 ( -0.16667 -0.16667 0.08333), residuals and eigenvalues=
1807
1.12E-23 3.19E-23 7.78E-23 9.67E-24
1808
-3.3400E-01 -2.2219E-02 4.3885E-02 4.4663E-02
1809
Non-SCF case, kpt 9 ( -0.08333 -0.16667 0.16667), residuals and eigenvalues=
1810
9.59E-23 5.05E-23 5.23E-23 5.99E-23
1811
-3.2827E-01 -4.5748E-02 2.6158E-02 5.9952E-02
1812
Non-SCF case, kpt 10 ( -0.33333 -0.08333 0.00000), residuals and eigenvalues=
1813
9.44E-23 9.41E-23 1.50E-23 9.02E-24
1814
-3.2326E-01 -7.0496E-02 5.0633E-02 5.0923E-02
1815
Non-SCF case, kpt 11 ( -0.25000 -0.08333 0.08333), residuals and eigenvalues=
1816
9.58E-23 5.03E-23 5.20E-23 6.03E-23
1817
-3.2827E-01 -4.5748E-02 2.6158E-02 5.9952E-02
1818
Non-SCF case, kpt 12 ( -0.16667 -0.08333 0.16667), residuals and eigenvalues=
1819
9.58E-23 5.05E-23 5.24E-23 6.01E-23
1820
-3.2827E-01 -4.5748E-02 2.6158E-02 5.9952E-02
1821
Non-SCF case, kpt 13 ( -0.08333 -0.08333 0.25000), residuals and eigenvalues=
1822
9.47E-23 9.43E-23 1.50E-23 9.02E-24
1823
-3.2326E-01 -7.0496E-02 5.0633E-02 5.0923E-02
1824
Non-SCF case, kpt 14 ( -0.08333 0.50000 0.00000), residuals and eigenvalues=
1825
7.57E-23 4.35E-24 5.83E-23 1.68E-23
1826
-3.0172E-01 -1.2079E-01 3.5623E-02 4.8591E-02
1827
Non-SCF case, kpt 15 ( -0.16667 -0.41667 0.00000), residuals and eigenvalues=
1828
9.71E-23 9.02E-23 5.63E-23 9.50E-23
1829
-3.0853E-01 -9.1532E-02 1.5767E-02 3.5250E-02
1830
Non-SCF case, kpt 16 ( -0.08333 -0.41667 0.08333), residuals and eigenvalues=
1831
7.46E-23 3.92E-24 6.08E-23 4.36E-23
1832
-3.0297E-01 -1.0811E-01 1.1327E-02 4.3677E-02
1833
Non-SCF case, kpt 17 ( -0.25000 -0.33333 0.00000), residuals and eigenvalues=
1834
9.18E-24 4.26E-23 6.00E-23 7.38E-23
1835
-3.1627E-01 -6.0111E-02 1.9772E-02 2.5862E-02
1836
Non-SCF case, kpt 18 ( -0.16667 -0.33333 0.08333), residuals and eigenvalues=
1837
9.69E-23 5.11E-23 2.47E-23 4.59E-23
1838
-3.1188E-01 -7.3716E-02 3.9448E-03 3.2958E-02
1839
Non-SCF case, kpt 19 ( -0.08333 -0.33333 0.16667), residuals and eigenvalues=
1840
8.79E-23 6.95E-23 1.92E-23 5.85E-23
1841
-3.0412E-01 -8.9890E-02 -1.7398E-02 4.1064E-02
1842
Non-SCF case, kpt 20 ( -0.33333 -0.25000 0.00000), residuals and eigenvalues=
1843
9.17E-24 4.26E-23 5.97E-23 7.38E-23
1844
-3.1627E-01 -6.0111E-02 1.9772E-02 2.5862E-02
1845
Non-SCF case, kpt 21 ( -0.25000 -0.25000 0.08333), residuals and eigenvalues=
1846
9.17E-24 4.26E-23 5.98E-23 7.36E-23
1847
-3.1627E-01 -6.0111E-02 1.9772E-02 2.5862E-02
1848
Non-SCF case, kpt 22 ( -0.16667 -0.25000 0.16667), residuals and eigenvalues=
1849
9.69E-23 5.11E-23 2.48E-23 4.63E-23
1850
-3.1188E-01 -7.3716E-02 3.9448E-03 3.2958E-02
1851
Non-SCF case, kpt 23 ( -0.08333 -0.25000 0.25000), residuals and eigenvalues=
1852
8.81E-23 6.95E-23 1.93E-23 5.85E-23
1853
-3.0412E-01 -8.9890E-02 -1.7398E-02 4.1064E-02
1854
Non-SCF case, kpt 24 ( -0.41667 -0.16667 0.00000), residuals and eigenvalues=
1855
9.71E-23 9.07E-23 5.59E-23 9.50E-23
1856
-3.0853E-01 -9.1532E-02 1.5767E-02 3.5250E-02
1857
Non-SCF case, kpt 25 ( -0.33333 -0.16667 0.08333), residuals and eigenvalues=
1858
9.64E-23 5.10E-23 2.46E-23 4.59E-23
1859
-3.1188E-01 -7.3716E-02 3.9448E-03 3.2958E-02
1860
Non-SCF case, kpt 26 ( -0.25000 -0.16667 0.16667), residuals and eigenvalues=
1861
9.67E-23 5.11E-23 2.48E-23 4.59E-23
1862
-3.1188E-01 -7.3716E-02 3.9448E-03 3.2958E-02
1863
Non-SCF case, kpt 27 ( -0.16667 -0.16667 0.25000), residuals and eigenvalues=
1864
9.71E-23 9.05E-23 5.61E-23 9.47E-23
1865
-3.0853E-01 -9.1532E-02 1.5767E-02 3.5250E-02
1866
Non-SCF case, kpt 28 ( -0.08333 -0.16667 0.33333), residuals and eigenvalues=
1867
7.46E-23 3.93E-24 6.10E-23 4.35E-23
1868
-3.0297E-01 -1.0811E-01 1.1327E-02 4.3677E-02
1869
Non-SCF case, kpt 29 ( 0.50000 -0.08333 0.00000), residuals and eigenvalues=
1870
7.56E-23 4.36E-24 5.85E-23 1.68E-23
1871
-3.0172E-01 -1.2079E-01 3.5623E-02 4.8591E-02
1872
Non-SCF case, kpt 30 ( -0.41667 -0.08333 0.08333), residuals and eigenvalues=
1873
7.44E-23 3.92E-24 6.06E-23 4.33E-23
1874
-3.0297E-01 -1.0811E-01 1.1327E-02 4.3677E-02
1875
Non-SCF case, kpt 31 ( -0.33333 -0.08333 0.16667), residuals and eigenvalues=
1876
8.77E-23 6.94E-23 1.92E-23 5.82E-23
1877
-3.0412E-01 -8.9890E-02 -1.7398E-02 4.1064E-02
1878
Non-SCF case, kpt 32 ( -0.25000 -0.08333 0.25000), residuals and eigenvalues=
1879
8.78E-23 6.95E-23 1.93E-23 5.81E-23
1880
-3.0412E-01 -8.9890E-02 -1.7398E-02 4.1064E-02
1881
Non-SCF case, kpt 33 ( -0.16667 -0.08333 0.33333), residuals and eigenvalues=
1882
7.47E-23 3.92E-24 6.12E-23 4.31E-23
1883
-3.0297E-01 -1.0811E-01 1.1327E-02 4.3677E-02
1884
Non-SCF case, kpt 34 ( -0.08333 -0.08333 0.41667), residuals and eigenvalues=
1885
7.59E-23 4.35E-24 5.84E-23 1.68E-23
1886
-3.0172E-01 -1.2079E-01 3.5623E-02 4.8591E-02
1887
Non-SCF case, kpt 35 ( -0.08333 0.33333 0.00000), residuals and eigenvalues=
1888
2.91E-23 3.98E-24 5.67E-23 1.45E-23
1889
-3.1414E-01 -9.3748E-02 3.4118E-02 5.9702E-02
1890
Non-SCF case, kpt 36 ( -0.16667 0.41667 0.00000), residuals and eigenvalues=
1891
7.91E-23 4.53E-24 4.26E-23 8.86E-23
1892
-2.9714E-01 -1.1523E-01 -2.3984E-03 4.2389E-02
1893
Non-SCF case, kpt 37 ( -0.08333 0.41667 0.08333), residuals and eigenvalues=
1894
7.47E-23 3.92E-24 6.08E-23 4.30E-23
1895
-3.0297E-01 -1.0811E-01 1.1327E-02 4.3677E-02
1896
Non-SCF case, kpt 38 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
1897
7.98E-23 8.76E-23 2.07E-23 5.19E-23
1898
-2.9383E-01 -1.0390E-01 -1.8921E-02 2.3596E-02
1899
Non-SCF case, kpt 39 ( -0.16667 0.50000 0.08333), residuals and eigenvalues=
1900
5.75E-23 3.68E-24 2.22E-23 7.29E-23
1901
-2.9281E-01 -1.1113E-01 -1.7742E-02 2.6174E-02
1902
Non-SCF case, kpt 40 ( -0.08333 0.50000 0.16667), residuals and eigenvalues=
1903
5.85E-23 3.68E-24 2.21E-23 7.32E-23
1904
-2.9281E-01 -1.1113E-01 -1.7742E-02 2.6174E-02
1905
Non-SCF case, kpt 41 ( -0.33333 -0.41667 0.00000), residuals and eigenvalues=
1906
1.80E-23 3.57E-23 8.01E-23 4.99E-23
1907
-2.9724E-01 -9.2792E-02 2.2204E-03 1.2318E-02
1908
Non-SCF case, kpt 42 ( -0.25000 -0.41667 0.08333), residuals and eigenvalues=
1909
9.58E-23 4.80E-23 2.66E-23 8.20E-23
1910
-2.9484E-01 -9.6149E-02 -1.4499E-02 1.0965E-02
1911
Non-SCF case, kpt 43 ( -0.16667 -0.41667 0.16667), residuals and eigenvalues=
1912
6.75E-23 5.42E-23 1.78E-23 4.52E-23
1913
-2.9094E-01 -1.0138E-01 -3.1583E-02 1.1398E-02
1914
Non-SCF case, kpt 44 ( -0.08333 -0.41667 0.25000), residuals and eigenvalues=
1915
4.35E-23 6.68E-23 2.06E-23 7.97E-23
1916
-2.8695E-01 -1.0552E-01 -4.2920E-02 1.7504E-02
1917
Non-SCF case, kpt 45 ( -0.41667 -0.33333 0.00000), residuals and eigenvalues=
1918
1.80E-23 3.56E-23 7.99E-23 4.99E-23
1919
-2.9724E-01 -9.2792E-02 2.2204E-03 1.2318E-02
1920
Non-SCF case, kpt 46 ( -0.33333 -0.33333 0.08333), residuals and eigenvalues=
1921
1.80E-23 3.57E-23 8.01E-23 4.97E-23
1922
-2.9724E-01 -9.2792E-02 2.2204E-03 1.2318E-02
1923
Non-SCF case, kpt 47 ( -0.25000 -0.33333 0.16667), residuals and eigenvalues=
1924
9.58E-23 4.80E-23 2.66E-23 8.21E-23
1925
-2.9484E-01 -9.6149E-02 -1.4499E-02 1.0965E-02
1926
Non-SCF case, kpt 48 ( -0.16667 -0.33333 0.25000), residuals and eigenvalues=
1927
6.75E-23 5.42E-23 1.78E-23 4.52E-23
1928
-2.9094E-01 -1.0138E-01 -3.1583E-02 1.1398E-02
1929
Non-SCF case, kpt 49 ( -0.08333 -0.33333 0.33333), residuals and eigenvalues=
1930
4.12E-23 6.68E-23 2.07E-23 7.98E-23
1931
-2.8695E-01 -1.0552E-01 -4.2920E-02 1.7504E-02
1932
Non-SCF case, kpt 50 ( 0.50000 -0.25000 0.00000), residuals and eigenvalues=
1933
7.96E-23 8.77E-23 2.07E-23 5.19E-23
1934
-2.9383E-01 -1.0390E-01 -1.8921E-02 2.3596E-02
1935
prteigrs : prtvol=0 or 1, do not print more k-points.
1936
1937
================================================================================
1938
1939
----iterations are completed or convergence reached----
1940
1941
Mean square residual over all n,k,spin= 5.0229E-23; max= 9.9967E-23
1942
-0.0833 -0.1667 0.0000 1 8.59939E-23 kpt; spin; max resid(k); each band:
1943
8.60E-23 7.28E-23 1.95E-23 1.11E-23
1944
-0.1667 -0.0833 0.0000 1 8.59018E-23 kpt; spin; max resid(k); each band:
1945
8.59E-23 7.29E-23 1.95E-23 1.11E-23
1946
-0.0833 -0.0833 0.0833 1 8.59960E-23 kpt; spin; max resid(k); each band:
1947
8.60E-23 7.27E-23 1.94E-23 1.11E-23
1948
-0.0833 -0.3333 0.0000 1 9.45763E-23 kpt; spin; max resid(k); each band:
1949
9.46E-23 9.42E-23 1.50E-23 9.04E-24
1950
-0.1667 -0.2500 0.0000 1 7.79840E-23 kpt; spin; max resid(k); each band:
1951
1.12E-23 3.19E-23 7.80E-23 9.68E-24
1952
-0.0833 -0.2500 0.0833 1 9.58851E-23 kpt; spin; max resid(k); each band:
1953
9.59E-23 5.04E-23 5.22E-23 6.08E-23
1954
-0.2500 -0.1667 0.0000 1 7.77693E-23 kpt; spin; max resid(k); each band:
1955
1.12E-23 3.19E-23 7.78E-23 9.69E-24
1956
-0.1667 -0.1667 0.0833 1 7.78232E-23 kpt; spin; max resid(k); each band:
1957
1.12E-23 3.19E-23 7.78E-23 9.67E-24
1958
-0.0833 -0.1667 0.1667 1 9.59022E-23 kpt; spin; max resid(k); each band:
1959
9.59E-23 5.05E-23 5.23E-23 5.99E-23
1960
-0.3333 -0.0833 0.0000 1 9.44432E-23 kpt; spin; max resid(k); each band:
1961
9.44E-23 9.41E-23 1.50E-23 9.02E-24
1962
-0.2500 -0.0833 0.0833 1 9.57505E-23 kpt; spin; max resid(k); each band:
1963
9.58E-23 5.03E-23 5.20E-23 6.03E-23
1964
-0.1667 -0.0833 0.1667 1 9.58335E-23 kpt; spin; max resid(k); each band:
1965
9.58E-23 5.05E-23 5.24E-23 6.01E-23
1966
-0.0833 -0.0833 0.2500 1 9.47307E-23 kpt; spin; max resid(k); each band:
1967
9.47E-23 9.43E-23 1.50E-23 9.02E-24
1968
-0.0833 0.5000 0.0000 1 7.56956E-23 kpt; spin; max resid(k); each band:
1969
7.57E-23 4.35E-24 5.83E-23 1.68E-23
1970
-0.1667 -0.4167 0.0000 1 9.70510E-23 kpt; spin; max resid(k); each band:
1971
9.71E-23 9.02E-23 5.63E-23 9.50E-23
1972
-0.0833 -0.4167 0.0833 1 7.45678E-23 kpt; spin; max resid(k); each band:
1973
7.46E-23 3.92E-24 6.08E-23 4.36E-23
1974
-0.2500 -0.3333 0.0000 1 7.38330E-23 kpt; spin; max resid(k); each band:
1975
9.18E-24 4.26E-23 6.00E-23 7.38E-23
1976
-0.1667 -0.3333 0.0833 1 9.68524E-23 kpt; spin; max resid(k); each band:
1977
9.69E-23 5.11E-23 2.47E-23 4.59E-23
1978
-0.0833 -0.3333 0.1667 1 8.78631E-23 kpt; spin; max resid(k); each band:
1979
8.79E-23 6.95E-23 1.92E-23 5.85E-23
1980
-0.3333 -0.2500 0.0000 1 7.38460E-23 kpt; spin; max resid(k); each band:
1981
9.17E-24 4.26E-23 5.97E-23 7.38E-23
1982
-0.2500 -0.2500 0.0833 1 7.35853E-23 kpt; spin; max resid(k); each band:
1983
9.17E-24 4.26E-23 5.98E-23 7.36E-23
1984
-0.1667 -0.2500 0.1667 1 9.69229E-23 kpt; spin; max resid(k); each band:
1985
9.69E-23 5.11E-23 2.48E-23 4.63E-23
1986
-0.0833 -0.2500 0.2500 1 8.81424E-23 kpt; spin; max resid(k); each band:
1987
8.81E-23 6.95E-23 1.93E-23 5.85E-23
1988
-0.4167 -0.1667 0.0000 1 9.70879E-23 kpt; spin; max resid(k); each band:
1989
9.71E-23 9.07E-23 5.59E-23 9.50E-23
1990
-0.3333 -0.1667 0.0833 1 9.64476E-23 kpt; spin; max resid(k); each band:
1991
9.64E-23 5.10E-23 2.46E-23 4.59E-23
1992
-0.2500 -0.1667 0.1667 1 9.66885E-23 kpt; spin; max resid(k); each band:
1993
9.67E-23 5.11E-23 2.48E-23 4.59E-23
1994
-0.1667 -0.1667 0.2500 1 9.70563E-23 kpt; spin; max resid(k); each band:
1995
9.71E-23 9.05E-23 5.61E-23 9.47E-23
1996
-0.0833 -0.1667 0.3333 1 7.45836E-23 kpt; spin; max resid(k); each band:
1997
7.46E-23 3.93E-24 6.10E-23 4.35E-23
1998
0.5000 -0.0833 0.0000 1 7.56272E-23 kpt; spin; max resid(k); each band:
1999
7.56E-23 4.36E-24 5.85E-23 1.68E-23
2000
-0.4167 -0.0833 0.0833 1 7.44117E-23 kpt; spin; max resid(k); each band:
2001
7.44E-23 3.92E-24 6.06E-23 4.33E-23
2002
-0.3333 -0.0833 0.1667 1 8.76756E-23 kpt; spin; max resid(k); each band:
2003
8.77E-23 6.94E-23 1.92E-23 5.82E-23
2004
-0.2500 -0.0833 0.2500 1 8.78358E-23 kpt; spin; max resid(k); each band:
2005
8.78E-23 6.95E-23 1.93E-23 5.81E-23
2006
-0.1667 -0.0833 0.3333 1 7.47048E-23 kpt; spin; max resid(k); each band:
2007
7.47E-23 3.92E-24 6.12E-23 4.31E-23
2008
-0.0833 -0.0833 0.4167 1 7.58540E-23 kpt; spin; max resid(k); each band:
2009
7.59E-23 4.35E-24 5.84E-23 1.68E-23
2010
-0.0833 0.3333 0.0000 1 5.66950E-23 kpt; spin; max resid(k); each band:
2011
2.91E-23 3.98E-24 5.67E-23 1.45E-23
2012
-0.1667 0.4167 0.0000 1 8.85690E-23 kpt; spin; max resid(k); each band:
2013
7.91E-23 4.53E-24 4.26E-23 8.86E-23
2014
-0.0833 0.4167 0.0833 1 7.47468E-23 kpt; spin; max resid(k); each band:
2015
7.47E-23 3.92E-24 6.08E-23 4.30E-23
2016
-0.2500 0.5000 0.0000 1 8.76421E-23 kpt; spin; max resid(k); each band:
2017
7.98E-23 8.76E-23 2.07E-23 5.19E-23
2018
-0.1667 0.5000 0.0833 1 7.29020E-23 kpt; spin; max resid(k); each band:
2019
5.75E-23 3.68E-24 2.22E-23 7.29E-23
2020
-0.0833 0.5000 0.1667 1 7.32327E-23 kpt; spin; max resid(k); each band:
2021
5.85E-23 3.68E-24 2.21E-23 7.32E-23
2022
-0.3333 -0.4167 0.0000 1 8.00830E-23 kpt; spin; max resid(k); each band:
2023
1.80E-23 3.57E-23 8.01E-23 4.99E-23
2024
-0.2500 -0.4167 0.0833 1 9.57585E-23 kpt; spin; max resid(k); each band:
2025
9.58E-23 4.80E-23 2.66E-23 8.20E-23
2026
-0.1667 -0.4167 0.1667 1 6.75057E-23 kpt; spin; max resid(k); each band:
2027
6.75E-23 5.42E-23 1.78E-23 4.52E-23
2028
-0.0833 -0.4167 0.2500 1 7.97472E-23 kpt; spin; max resid(k); each band:
2029
4.35E-23 6.68E-23 2.06E-23 7.97E-23
2030
-0.4167 -0.3333 0.0000 1 7.98822E-23 kpt; spin; max resid(k); each band:
2031
1.80E-23 3.56E-23 7.99E-23 4.99E-23
2032
-0.3333 -0.3333 0.0833 1 8.01471E-23 kpt; spin; max resid(k); each band:
2033
1.80E-23 3.57E-23 8.01E-23 4.97E-23
2034
-0.2500 -0.3333 0.1667 1 9.58420E-23 kpt; spin; max resid(k); each band:
2035
9.58E-23 4.80E-23 2.66E-23 8.21E-23
2036
-0.1667 -0.3333 0.2500 1 6.74730E-23 kpt; spin; max resid(k); each band:
2037
6.75E-23 5.42E-23 1.78E-23 4.52E-23
2038
-0.0833 -0.3333 0.3333 1 7.97746E-23 kpt; spin; max resid(k); each band:
2039
4.12E-23 6.68E-23 2.07E-23 7.98E-23
2040
0.5000 -0.2500 0.0000 1 8.77445E-23 kpt; spin; max resid(k); each band:
2041
7.96E-23 8.77E-23 2.07E-23 5.19E-23
2042
outwf : prtvol=0 or 1, do not print more k-points.
2043
2044
reduced coordinates (array xred) for 2 atoms
2045
0.000000000000 0.000000000000 0.000000000000
2046
0.250000000000 0.250000000000 0.250000000000
2047
2048
cartesian coordinates (angstrom) at end:
2049
1 0.00000000000000 0.00000000000000 0.00000000000000
2050
2 1.40754758212239 1.40754758212239 1.40754758212239
2051
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
2052
= 5.630190328490 5.630190328490 5.630190328490 angstroms
2053
Eigenvalues (hartree) for nkpt= 432 k points:
2054
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
2055
-0.34708 0.01762 0.06564 0.06948
2056
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
2057
-0.34708 0.01762 0.06564 0.06948
2058
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
2059
-0.34708 0.01762 0.06564 0.06948
2060
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
2061
-0.32326 -0.07050 0.05063 0.05092
2062
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
2063
-0.33400 -0.02222 0.04388 0.04466
2064
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
2065
-0.32827 -0.04575 0.02616 0.05995
2066
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
2067
-0.33400 -0.02222 0.04388 0.04466
2068
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
2069
-0.33400 -0.02222 0.04388 0.04466
2070
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
2071
-0.32827 -0.04575 0.02616 0.05995
2072
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
2073
-0.32326 -0.07050 0.05063 0.05092
2074
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
2075
-0.32827 -0.04575 0.02616 0.05995
2076
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
2077
-0.32827 -0.04575 0.02616 0.05995
2078
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
2079
-0.32326 -0.07050 0.05063 0.05092
2080
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
2081
-0.30172 -0.12079 0.03562 0.04859
2082
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
2083
-0.30853 -0.09153 0.01577 0.03525
2084
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
2085
-0.30297 -0.10811 0.01133 0.04368
2086
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
2087
-0.31627 -0.06011 0.01977 0.02586
2088
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
2089
-0.31188 -0.07372 0.00394 0.03296
2090
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
2091
-0.30412 -0.08989 -0.01740 0.04106
2092
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
2093
-0.31627 -0.06011 0.01977 0.02586
2094
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
2095
-0.31627 -0.06011 0.01977 0.02586
2096
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
2097
-0.31188 -0.07372 0.00394 0.03296
2098
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
2099
-0.30412 -0.08989 -0.01740 0.04106
2100
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
2101
-0.30853 -0.09153 0.01577 0.03525
2102
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
2103
-0.31188 -0.07372 0.00394 0.03296
2104
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
2105
-0.31188 -0.07372 0.00394 0.03296
2106
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
2107
-0.30853 -0.09153 0.01577 0.03525
2108
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
2109
-0.30297 -0.10811 0.01133 0.04368
2110
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
2111
-0.30172 -0.12079 0.03562 0.04859
2112
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
2113
-0.30297 -0.10811 0.01133 0.04368
2114
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
2115
-0.30412 -0.08989 -0.01740 0.04106
2116
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
2117
-0.30412 -0.08989 -0.01740 0.04106
2118
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
2119
-0.30297 -0.10811 0.01133 0.04368
2120
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
2121
-0.30172 -0.12079 0.03562 0.04859
2122
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
2123
-0.31414 -0.09375 0.03412 0.05970
2124
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
2125
-0.29714 -0.11523 -0.00240 0.04239
2126
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
2127
-0.30297 -0.10811 0.01133 0.04368
2128
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
2129
-0.29383 -0.10390 -0.01892 0.02360
2130
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
2131
-0.29281 -0.11113 -0.01774 0.02617
2132
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
2133
-0.29281 -0.11113 -0.01774 0.02617
2134
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
2135
-0.29724 -0.09279 0.00222 0.01232
2136
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
2137
-0.29484 -0.09615 -0.01450 0.01096
2138
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
2139
-0.29094 -0.10138 -0.03158 0.01140
2140
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
2141
-0.28695 -0.10552 -0.04292 0.01750
2142
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
2143
-0.29724 -0.09279 0.00222 0.01232
2144
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
2145
-0.29724 -0.09279 0.00222 0.01232
2146
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
2147
-0.29484 -0.09615 -0.01450 0.01096
2148
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
2149
-0.29094 -0.10138 -0.03158 0.01140
2150
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
2151
-0.28695 -0.10552 -0.04292 0.01750
2152
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
2153
-0.29383 -0.10390 -0.01892 0.02360
2154
prteigrs : prtvol=0 or 1, do not print more k-points.
2155
2156
2157
,Min el dens= 2.7751E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
2158
, next min= 3.0226E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
2159
,Max el dens= 9.2728E-02 el/bohr^3 at reduced coord. 0.1875 0.1875 0.5000
2160
, next max= 9.2728E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
2161
2162
================================================================================
2163
== DATASET 13 ==================================================================
2164
2165
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
2166
2167
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
2168
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
2169
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
2170
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
2171
Unit cell volume ucvol= 3.0109659E+02 bohr^3
2172
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
2173
2174
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
2175
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
2176
--------------------------------------------------------------------------------
2177
2178
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS12_WFK
2179
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
2180
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
2181
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
2182
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
2183
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
2184
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
2185
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
2186
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
2187
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
2188
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
2189
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
2190
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
2191
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
2192
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
2193
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
2194
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
2195
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
2196
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
2197
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
2198
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
2199
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
2200
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
2201
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
2202
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
2203
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
2204
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
2205
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
2206
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
2207
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
2208
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
2209
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
2210
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
2211
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
2212
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
2213
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
2214
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
2215
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
2216
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
2217
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
2218
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
2219
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
2220
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
2221
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
2222
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
2223
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
2224
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
2225
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
2226
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
2227
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
2228
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
2229
newkpt: prtvol=0 or 1, do not print more k-points.
2230
2231
2232
==> initialize data related to q vector <==
2233
2234
The list of irreducible perturbations for this q vector is:
2235
1) idir= 1 ipert= 3
2236
2) idir= 2 ipert= 3
2237
3) idir= 3 ipert= 3
2238
2239
================================================================================
2240
2241
--------------------------------------------------------------------------------
2242
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
2243
Perturbation : derivative vs k along direction 1
2244
2245
loper3 : COMMENT -
2246
In a d/dk calculation, iscf is set to -3 automatically.
2247
The set of symmetries contains only one element for this perturbation.
2248
symkpt : not enough symmetry to change the number of k points.
2249
2250
--------------------------------------------------------------------------------
2251
2252
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS12_WFK
2253
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
2254
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
2255
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
2256
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
2257
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
2258
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
2259
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
2260
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
2261
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
2262
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
2263
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
2264
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
2265
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
2266
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
2267
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
2268
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
2269
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
2270
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
2271
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
2272
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
2273
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
2274
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
2275
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
2276
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
2277
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
2278
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
2279
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
2280
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
2281
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
2282
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
2283
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
2284
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
2285
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
2286
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
2287
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
2288
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
2289
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
2290
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
2291
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
2292
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
2293
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
2294
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
2295
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
2296
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
2297
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
2298
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
2299
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
2300
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
2301
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
2302
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
2303
newkpt: prtvol=0 or 1, do not print more k-points.
2304
2305
--------------------------------------------------------------------------------
2306
2307
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS12_WFK
2308
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
2309
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
2310
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
2311
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
2312
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
2313
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
2314
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
2315
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
2316
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
2317
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
2318
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
2319
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
2320
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
2321
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
2322
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
2323
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
2324
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
2325
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
2326
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
2327
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
2328
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
2329
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
2330
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
2331
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
2332
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
2333
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
2334
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
2335
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
2336
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
2337
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
2338
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
2339
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
2340
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
2341
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
2342
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
2343
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
2344
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
2345
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
2346
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
2347
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
2348
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
2349
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
2350
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
2351
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
2352
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
2353
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
2354
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
2355
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
2356
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
2357
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
2358
newkpt: prtvol=0 or 1, do not print more k-points.
2359
2360
Initialisation of the first-order wave-functions :
2361
ireadwf= 0
2362
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
2363
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
2364
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
2365
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
2366
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
2367
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
2368
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
2369
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
2370
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
2371
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
2372
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
2373
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
2374
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
2375
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
2376
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
2377
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
2378
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
2379
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
2380
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
2381
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
2382
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
2383
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
2384
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
2385
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
2386
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
2387
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
2388
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
2389
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
2390
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
2391
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
2392
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
2393
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
2394
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
2395
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
2396
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
2397
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
2398
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
2399
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
2400
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
2401
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
2402
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
2403
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
2404
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
2405
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
2406
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
2407
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
2408
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
2409
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
2410
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
2411
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
2412
newkpt: prtvol=0 or 1, do not print more k-points.
2413
2414
2415
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
2416
-ETOT 1 -8.8294463692363 -8.829E+00 5.238E-01 0.000E+00
2417
ETOT 2 -8.8323350439111 -2.889E-03 2.726E-04 0.000E+00
2418
ETOT 3 -8.8323364842763 -1.440E-06 1.859E-07 0.000E+00
2419
ETOT 4 -8.8323364869038 -2.628E-09 4.215E-10 0.000E+00
2420
ETOT 5 -8.8323364869116 -7.759E-12 1.095E-12 0.000E+00
2421
ETOT 6 -8.8323364869116 -5.151E-14 6.940E-15 0.000E+00
2422
ETOT 7 -8.8323364869116 1.421E-14 1.895E-17 0.000E+00
2423
ETOT 8 -8.8323364869116 1.243E-14 1.256E-19 0.000E+00
2424
ETOT 9 -8.8323364869116 5.329E-15 3.474E-22 0.000E+00
2425
ETOT 10 -8.8323364869116 3.553E-15 9.931E-23 0.000E+00
2426
2427
At SCF step 10 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
2428
================================================================================
2429
2430
----iterations are completed or convergence reached----
2431
2432
Mean square residual over all n,k,spin= 3.7842E-23; max= 9.9308E-23
2433
-0.0833 -0.1667 0.0000 1 6.24402E-23 kpt; spin; max resid(k); each band:
2434
5.26E-23 4.68E-23 5.61E-23 6.24E-23
2435
-0.1667 -0.0833 0.0000 1 7.20322E-23 kpt; spin; max resid(k); each band:
2436
1.23E-23 1.41E-23 7.20E-23 9.09E-24
2437
-0.0833 -0.0833 0.0833 1 6.73397E-23 kpt; spin; max resid(k); each band:
2438
1.79E-23 4.31E-23 6.73E-23 5.06E-23
2439
-0.0833 -0.3333 0.0000 1 7.89399E-23 kpt; spin; max resid(k); each band:
2440
6.04E-23 7.89E-23 1.40E-23 8.95E-24
2441
-0.1667 -0.2500 0.0000 1 2.61075E-23 kpt; spin; max resid(k); each band:
2442
2.33E-23 1.38E-23 1.38E-23 2.61E-23
2443
-0.0833 -0.2500 0.0833 1 4.20229E-23 kpt; spin; max resid(k); each band:
2444
4.02E-23 7.91E-24 4.20E-23 3.72E-23
2445
-0.2500 -0.1667 0.0000 1 8.19482E-23 kpt; spin; max resid(k); each band:
2446
1.28E-23 1.10E-23 8.19E-23 1.68E-23
2447
-0.1667 -0.1667 0.0833 1 9.87309E-23 kpt; spin; max resid(k); each band:
2448
4.94E-23 9.24E-23 3.83E-23 9.87E-23
2449
-0.0833 -0.1667 0.1667 1 5.25868E-23 kpt; spin; max resid(k); each band:
2450
3.77E-23 6.59E-24 5.26E-23 2.61E-23
2451
-0.3333 -0.0833 0.0000 1 4.58785E-23 kpt; spin; max resid(k); each band:
2452
2.43E-23 4.59E-23 1.40E-23 4.57E-24
2453
-0.2500 -0.0833 0.0833 1 4.10702E-23 kpt; spin; max resid(k); each band:
2454
4.11E-23 3.77E-24 9.28E-24 1.05E-23
2455
-0.1667 -0.0833 0.1667 1 9.13530E-23 kpt; spin; max resid(k); each band:
2456
4.66E-23 9.80E-24 9.14E-23 4.14E-23
2457
-0.0833 -0.0833 0.2500 1 8.38612E-23 kpt; spin; max resid(k); each band:
2458
1.55E-23 6.77E-25 8.39E-23 1.10E-23
2459
-0.0833 0.5000 0.0000 1 3.35158E-23 kpt; spin; max resid(k); each band:
2460
3.14E-23 3.35E-23 2.96E-23 1.36E-23
2461
-0.1667 -0.4167 0.0000 1 9.12538E-23 kpt; spin; max resid(k); each band:
2462
4.63E-23 9.13E-23 4.71E-23 4.31E-23
2463
-0.0833 -0.4167 0.0833 1 8.46344E-23 kpt; spin; max resid(k); each band:
2464
8.46E-23 2.36E-23 2.97E-23 1.23E-23
2465
-0.2500 -0.3333 0.0000 1 6.16885E-23 kpt; spin; max resid(k); each band:
2466
2.43E-23 2.24E-23 1.51E-23 6.17E-23
2467
-0.1667 -0.3333 0.0833 1 7.73868E-23 kpt; spin; max resid(k); each band:
2468
7.74E-23 1.46E-24 1.28E-23 4.83E-23
2469
-0.0833 -0.3333 0.1667 1 7.50802E-23 kpt; spin; max resid(k); each band:
2470
2.25E-23 2.05E-23 1.76E-23 7.51E-23
2471
-0.3333 -0.2500 0.0000 1 5.26408E-23 kpt; spin; max resid(k); each band:
2472
4.41E-23 2.66E-23 1.63E-23 5.26E-23
2473
-0.2500 -0.2500 0.0833 1 9.34962E-23 kpt; spin; max resid(k); each band:
2474
9.35E-23 1.63E-23 6.41E-23 6.27E-23
2475
-0.1667 -0.2500 0.1667 1 8.97126E-23 kpt; spin; max resid(k); each band:
2476
8.97E-23 3.46E-24 3.43E-23 4.40E-23
2477
-0.0833 -0.2500 0.2500 1 6.02516E-23 kpt; spin; max resid(k); each band:
2478
2.74E-23 1.30E-23 6.03E-23 4.01E-23
2479
-0.4167 -0.1667 0.0000 1 6.27695E-23 kpt; spin; max resid(k); each band:
2480
3.92E-23 5.74E-25 6.50E-24 6.28E-23
2481
-0.3333 -0.1667 0.0833 1 5.59444E-23 kpt; spin; max resid(k); each band:
2482
5.59E-23 1.82E-24 2.92E-23 5.62E-24
2483
-0.2500 -0.1667 0.1667 1 3.54564E-23 kpt; spin; max resid(k); each band:
2484
3.55E-23 6.77E-24 1.66E-23 1.54E-23
2485
-0.1667 -0.1667 0.2500 1 8.02785E-23 kpt; spin; max resid(k); each band:
2486
8.03E-23 5.71E-25 6.10E-23 3.25E-24
2487
-0.0833 -0.1667 0.3333 1 9.77185E-23 kpt; spin; max resid(k); each band:
2488
9.77E-23 2.59E-23 3.14E-23 5.43E-24
2489
0.5000 -0.0833 0.0000 1 2.63135E-23 kpt; spin; max resid(k); each band:
2490
1.35E-23 1.78E-23 1.71E-23 2.63E-23
2491
-0.4167 -0.0833 0.0833 1 5.52853E-23 kpt; spin; max resid(k); each band:
2492
1.34E-23 3.38E-23 5.53E-23 2.32E-24
2493
-0.3333 -0.0833 0.1667 1 7.24459E-23 kpt; spin; max resid(k); each band:
2494
4.86E-23 1.69E-23 3.00E-23 7.24E-23
2495
-0.2500 -0.0833 0.2500 1 8.49148E-23 kpt; spin; max resid(k); each band:
2496
5.37E-23 4.42E-23 8.49E-23 4.05E-24
2497
-0.1667 -0.0833 0.3333 1 3.40666E-23 kpt; spin; max resid(k); each band:
2498
2.84E-23 2.52E-23 3.41E-23 8.41E-24
2499
-0.0833 -0.0833 0.4167 1 5.04981E-23 kpt; spin; max resid(k); each band:
2500
3.66E-23 3.10E-23 5.05E-23 1.62E-23
2501
-0.0833 0.3333 0.0000 1 4.63183E-23 kpt; spin; max resid(k); each band:
2502
4.63E-23 2.17E-23 7.44E-24 4.14E-23
2503
-0.1667 0.4167 0.0000 1 9.54917E-23 kpt; spin; max resid(k); each band:
2504
2.34E-23 9.55E-23 3.05E-23 9.02E-24
2505
-0.0833 0.4167 0.0833 1 3.40622E-23 kpt; spin; max resid(k); each band:
2506
2.84E-23 2.52E-23 3.41E-23 8.41E-24
2507
-0.2500 0.5000 0.0000 1 9.51216E-23 kpt; spin; max resid(k); each band:
2508
5.34E-23 4.24E-23 9.51E-23 3.19E-23
2509
-0.1667 0.5000 0.0833 1 1.25181E-23 kpt; spin; max resid(k); each band:
2510
1.25E-23 9.84E-25 2.12E-24 3.43E-24
2511
-0.0833 0.5000 0.1667 1 9.39077E-23 kpt; spin; max resid(k); each band:
2512
1.76E-23 3.60E-23 9.39E-23 6.56E-23
2513
-0.3333 -0.4167 0.0000 1 4.95115E-23 kpt; spin; max resid(k); each band:
2514
4.95E-23 2.90E-23 1.93E-24 4.85E-24
2515
-0.2500 -0.4167 0.0833 1 7.28728E-23 kpt; spin; max resid(k); each band:
2516
4.28E-23 4.35E-23 1.25E-23 7.29E-23
2517
-0.1667 -0.4167 0.1667 1 7.01310E-23 kpt; spin; max resid(k); each band:
2518
1.52E-23 1.07E-23 7.01E-23 1.63E-23
2519
-0.0833 -0.4167 0.2500 1 6.85741E-23 kpt; spin; max resid(k); each band:
2520
4.44E-23 6.86E-23 4.36E-23 9.15E-24
2521
-0.4167 -0.3333 0.0000 1 7.29075E-23 kpt; spin; max resid(k); each band:
2522
2.48E-23 3.98E-23 1.41E-24 7.29E-23
2523
-0.3333 -0.3333 0.0833 1 6.25365E-23 kpt; spin; max resid(k); each band:
2524
6.25E-23 1.87E-23 2.02E-23 1.81E-23
2525
-0.2500 -0.3333 0.1667 1 3.89513E-23 kpt; spin; max resid(k); each band:
2526
1.77E-23 3.90E-23 1.53E-23 2.50E-24
2527
-0.1667 -0.3333 0.2500 1 7.02973E-23 kpt; spin; max resid(k); each band:
2528
7.03E-23 5.00E-23 1.77E-23 8.72E-24
2529
-0.0833 -0.3333 0.3333 1 9.74145E-23 kpt; spin; max resid(k); each band:
2530
2.94E-23 5.84E-23 9.74E-23 7.86E-24
2531
0.5000 -0.2500 0.0000 1 8.22393E-23 kpt; spin; max resid(k); each band:
2532
6.88E-23 4.02E-23 8.22E-23 2.75E-23
2533
outwf : prtvol=0 or 1, do not print more k-points.
2534
2535
loper3 : ek2= 1.6740062958E+01
2536
f-sum rule ratio= 1.0653980608E+00 (note : ecutsm/=0)
2537
Expectation of eigenvalue derivatives (hartree) for nkpt= 432 k points:
2538
(in case of degenerate eigenvalues, averaged derivative)
2539
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
2540
-0.02064 -0.06370 0.12801 0.19507
2541
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
2542
-0.09976 0.54157 0.11414 0.07712
2543
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
2544
-0.06020 0.23893 0.12107 0.13610
2545
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
2546
0.00696 -0.16329 0.14002 0.24314
2547
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
2548
-0.05978 0.03326 0.16704 0.14531
2549
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
2550
-0.02263 -0.08880 0.12553 0.19727
2551
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
2552
-0.13006 0.43829 0.14714 0.10225
2553
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
2554
-0.09492 0.23577 0.15709 0.12378
2555
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
2556
-0.05370 0.13790 -0.11513 0.25409
2557
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
2558
-0.16823 0.46273 0.05524 0.11866
2559
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
2560
-0.15404 0.45227 0.15586 0.10666
2561
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
2562
-0.12297 0.22557 0.39652 0.04985
2563
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
2564
-0.08064 0.14972 0.09763 0.18090
2565
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
2566
-0.02436 -0.07519 0.35538 0.11161
2567
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
2568
-0.03552 -0.13127 0.28679 0.16049
2569
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
2570
-0.02239 -0.12775 0.27898 0.18233
2571
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
2572
-0.08700 0.11536 0.03752 0.12949
2573
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
2574
-0.05669 -0.02266 0.06710 0.21467
2575
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
2576
-0.02756 -0.08168 0.10565 0.20978
2577
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
2578
-0.14266 0.31676 0.21816 0.06839
2579
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
2580
-0.11483 0.21606 0.12784 0.09894
2581
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
2582
-0.07735 0.12874 -0.06880 0.21117
2583
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
2584
-0.03538 0.09377 -0.13960 0.19284
2585
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
2586
-0.15012 0.33334 0.15768 0.00662
2587
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
2588
-0.15306 0.32836 0.18074 0.09981
2589
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
2590
-0.13240 0.17697 0.31664 0.10331
2591
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
2592
-0.09282 0.10103 0.22224 0.08355
2593
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
2594
-0.03982 0.08304 -0.09797 0.13835
2595
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
2596
-0.04310 0.08807 0.05606 -0.03049
2597
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
2598
-0.11232 0.23400 0.03682 0.06269
2599
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
2600
-0.14140 0.26806 0.10570 0.13122
2601
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
2602
-0.13357 0.09261 0.35094 0.14815
2603
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
2604
-0.09490 0.02321 0.41377 0.10668
2605
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
2606
-0.03373 0.00644 0.20572 0.04056
2607
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
2608
-0.09626 0.09349 0.43156 0.05612
2609
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
2610
-0.08370 -0.05339 0.41104 0.15152
2611
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
2612
-0.09490 0.02321 0.41377 0.10668
2613
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
2614
-0.06451 -0.06137 0.17336 0.15096
2615
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
2616
-0.06561 -0.09265 0.28311 0.18981
2617
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
2618
-0.07353 -0.04221 0.26269 0.19760
2619
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
2620
-0.09114 0.14888 -0.09452 0.09789
2621
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
2622
-0.06946 0.05597 -0.05343 0.16319
2623
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
2624
-0.04887 -0.03189 0.02910 0.24261
2625
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
2626
-0.03593 -0.04589 0.07370 0.22772
2627
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
2628
-0.12249 0.19008 0.25657 0.02696
2629
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
2630
-0.10682 0.16948 0.08103 0.06242
2631
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
2632
-0.07780 0.11372 0.02925 0.00535
2633
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
2634
-0.03956 0.06115 -0.08828 0.14398
2635
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
2636
0.00120 0.02578 -0.12210 0.17688
2637
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
2638
-0.09225 0.15656 0.19343 -0.04172
2639
prteigrs : prtvol=0 or 1, do not print more k-points.
2640
2641
2642
Eight components of 2nd-order total energy (hartree) are
2643
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
2644
kin0= 2.31827038E+01 eigvalue= -1.23106604E+00 local= -1.80161118E+01
2645
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
2646
kin1= -1.78348306E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
2647
7,8,9: eventually, occupation + non-local contributions
2648
edocc= 0.00000000E+00 enl0= 4.89681054E+00 enl1= 1.70157640E-01
2649
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
2650
erelax= -8.83233649E+00
2651
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2652
2DEtotal= -0.8832336487E+01 Ha. Also 2DEtotal= -0.240340104179E+03 eV
2653
( non-var. 2DEtotal : -8.8323364869E+00 Ha)
2654
2655
--------------------------------------------------------------------------------
2656
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
2657
Perturbation : derivative vs k along direction 2
2658
The set of symmetries contains only one element for this perturbation.
2659
symkpt : not enough symmetry to change the number of k points.
2660
2661
--------------------------------------------------------------------------------
2662
2663
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS12_WFK
2664
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
2665
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
2666
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
2667
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
2668
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
2669
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
2670
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
2671
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
2672
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
2673
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
2674
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
2675
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
2676
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
2677
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
2678
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
2679
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
2680
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
2681
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
2682
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
2683
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
2684
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
2685
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
2686
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
2687
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
2688
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
2689
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
2690
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
2691
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
2692
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
2693
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
2694
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
2695
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
2696
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
2697
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
2698
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
2699
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
2700
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
2701
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
2702
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
2703
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
2704
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
2705
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
2706
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
2707
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
2708
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
2709
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
2710
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
2711
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
2712
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
2713
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
2714
newkpt: prtvol=0 or 1, do not print more k-points.
2715
2716
--------------------------------------------------------------------------------
2717
2718
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS12_WFK
2719
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
2720
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
2721
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
2722
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
2723
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
2724
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
2725
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
2726
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
2727
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
2728
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
2729
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
2730
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
2731
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
2732
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
2733
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
2734
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
2735
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
2736
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
2737
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
2738
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
2739
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
2740
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
2741
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
2742
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
2743
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
2744
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
2745
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
2746
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
2747
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
2748
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
2749
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
2750
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
2751
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
2752
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
2753
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
2754
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
2755
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
2756
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
2757
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
2758
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
2759
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
2760
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
2761
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
2762
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
2763
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
2764
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
2765
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
2766
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
2767
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
2768
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
2769
newkpt: prtvol=0 or 1, do not print more k-points.
2770
2771
Initialisation of the first-order wave-functions :
2772
ireadwf= 0
2773
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
2774
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
2775
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
2776
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
2777
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
2778
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
2779
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
2780
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
2781
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
2782
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
2783
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
2784
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
2785
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
2786
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
2787
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
2788
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
2789
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
2790
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
2791
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
2792
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
2793
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
2794
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
2795
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
2796
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
2797
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
2798
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
2799
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
2800
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
2801
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
2802
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
2803
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
2804
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
2805
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
2806
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
2807
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
2808
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
2809
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
2810
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
2811
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
2812
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
2813
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
2814
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
2815
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
2816
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
2817
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
2818
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
2819
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
2820
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
2821
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
2822
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
2823
newkpt: prtvol=0 or 1, do not print more k-points.
2824
2825
2826
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
2827
-ETOT 1 -8.8294464755686 -8.829E+00 5.238E-01 0.000E+00
2828
ETOT 2 -8.8323350354847 -2.889E-03 2.726E-04 0.000E+00
2829
ETOT 3 -8.8323364840034 -1.449E-06 1.859E-07 0.000E+00
2830
ETOT 4 -8.8323364867756 -2.772E-09 4.048E-10 0.000E+00
2831
ETOT 5 -8.8323364867841 -8.587E-12 2.128E-12 0.000E+00
2832
ETOT 6 -8.8323364867841 2.665E-14 6.367E-15 0.000E+00
2833
ETOT 7 -8.8323364867841 -7.105E-15 3.455E-17 0.000E+00
2834
ETOT 8 -8.8323364867841 -1.954E-14 1.054E-19 0.000E+00
2835
ETOT 9 -8.8323364867841 1.243E-14 5.770E-22 0.000E+00
2836
ETOT 10 -8.8323364867841 -7.105E-15 9.931E-23 0.000E+00
2837
2838
At SCF step 10 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
2839
================================================================================
2840
2841
----iterations are completed or convergence reached----
2842
2843
Mean square residual over all n,k,spin= 3.7766E-23; max= 9.9309E-23
2844
-0.0833 -0.1667 0.0000 1 7.20324E-23 kpt; spin; max resid(k); each band:
2845
1.23E-23 1.41E-23 7.20E-23 9.09E-24
2846
-0.1667 -0.0833 0.0000 1 6.24329E-23 kpt; spin; max resid(k); each band:
2847
5.26E-23 4.68E-23 5.61E-23 6.24E-23
2848
-0.0833 -0.0833 0.0833 1 6.73316E-23 kpt; spin; max resid(k); each band:
2849
1.79E-23 4.31E-23 6.73E-23 5.06E-23
2850
-0.0833 -0.3333 0.0000 1 4.58792E-23 kpt; spin; max resid(k); each band:
2851
2.43E-23 4.59E-23 1.40E-23 4.57E-24
2852
-0.1667 -0.2500 0.0000 1 8.19518E-23 kpt; spin; max resid(k); each band:
2853
1.28E-23 1.10E-23 8.20E-23 1.68E-23
2854
-0.0833 -0.2500 0.0833 1 4.10702E-23 kpt; spin; max resid(k); each band:
2855
4.11E-23 3.77E-24 9.28E-24 1.05E-23
2856
-0.2500 -0.1667 0.0000 1 2.61077E-23 kpt; spin; max resid(k); each band:
2857
2.33E-23 1.38E-23 1.38E-23 2.61E-23
2858
-0.1667 -0.1667 0.0833 1 9.87329E-23 kpt; spin; max resid(k); each band:
2859
4.94E-23 9.24E-23 3.83E-23 9.87E-23
2860
-0.0833 -0.1667 0.1667 1 9.13521E-23 kpt; spin; max resid(k); each band:
2861
4.66E-23 9.80E-24 9.14E-23 4.14E-23
2862
-0.3333 -0.0833 0.0000 1 7.89377E-23 kpt; spin; max resid(k); each band:
2863
6.04E-23 7.89E-23 1.40E-23 8.95E-24
2864
-0.2500 -0.0833 0.0833 1 4.20231E-23 kpt; spin; max resid(k); each band:
2865
4.02E-23 7.91E-24 4.20E-23 3.72E-23
2866
-0.1667 -0.0833 0.1667 1 5.25875E-23 kpt; spin; max resid(k); each band:
2867
3.77E-23 6.59E-24 5.26E-23 2.61E-23
2868
-0.0833 -0.0833 0.2500 1 8.38590E-23 kpt; spin; max resid(k); each band:
2869
1.55E-23 6.77E-25 8.39E-23 1.10E-23
2870
-0.0833 0.5000 0.0000 1 2.63137E-23 kpt; spin; max resid(k); each band:
2871
1.35E-23 1.78E-23 1.72E-23 2.63E-23
2872
-0.1667 -0.4167 0.0000 1 6.27695E-23 kpt; spin; max resid(k); each band:
2873
3.92E-23 5.75E-25 6.50E-24 6.28E-23
2874
-0.0833 -0.4167 0.0833 1 5.52853E-23 kpt; spin; max resid(k); each band:
2875
1.34E-23 3.38E-23 5.53E-23 2.32E-24
2876
-0.2500 -0.3333 0.0000 1 5.26406E-23 kpt; spin; max resid(k); each band:
2877
4.41E-23 2.66E-23 1.63E-23 5.26E-23
2878
-0.1667 -0.3333 0.0833 1 5.59455E-23 kpt; spin; max resid(k); each band:
2879
5.59E-23 1.82E-24 2.92E-23 5.61E-24
2880
-0.0833 -0.3333 0.1667 1 7.24454E-23 kpt; spin; max resid(k); each band:
2881
4.86E-23 1.69E-23 3.00E-23 7.24E-23
2882
-0.3333 -0.2500 0.0000 1 6.16887E-23 kpt; spin; max resid(k); each band:
2883
2.43E-23 2.24E-23 1.51E-23 6.17E-23
2884
-0.2500 -0.2500 0.0833 1 9.34959E-23 kpt; spin; max resid(k); each band:
2885
9.35E-23 1.63E-23 6.41E-23 6.27E-23
2886
-0.1667 -0.2500 0.1667 1 3.54545E-23 kpt; spin; max resid(k); each band:
2887
3.55E-23 6.77E-24 1.66E-23 1.54E-23
2888
-0.0833 -0.2500 0.2500 1 8.49141E-23 kpt; spin; max resid(k); each band:
2889
5.37E-23 4.42E-23 8.49E-23 4.04E-24
2890
-0.4167 -0.1667 0.0000 1 9.12583E-23 kpt; spin; max resid(k); each band:
2891
4.63E-23 9.13E-23 4.71E-23 4.31E-23
2892
-0.3333 -0.1667 0.0833 1 7.73867E-23 kpt; spin; max resid(k); each band:
2893
7.74E-23 1.46E-24 1.28E-23 4.83E-23
2894
-0.2500 -0.1667 0.1667 1 8.97116E-23 kpt; spin; max resid(k); each band:
2895
8.97E-23 3.46E-24 3.43E-23 4.40E-23
2896
-0.1667 -0.1667 0.2500 1 8.02664E-23 kpt; spin; max resid(k); each band:
2897
8.03E-23 5.69E-25 6.10E-23 3.24E-24
2898
-0.0833 -0.1667 0.3333 1 3.40624E-23 kpt; spin; max resid(k); each band:
2899
2.84E-23 2.52E-23 3.41E-23 8.41E-24
2900
0.5000 -0.0833 0.0000 1 3.35153E-23 kpt; spin; max resid(k); each band:
2901
3.14E-23 3.35E-23 2.96E-23 1.36E-23
2902
-0.4167 -0.0833 0.0833 1 8.46337E-23 kpt; spin; max resid(k); each band:
2903
8.46E-23 2.36E-23 2.97E-23 1.23E-23
2904
-0.3333 -0.0833 0.1667 1 7.50814E-23 kpt; spin; max resid(k); each band:
2905
2.25E-23 2.05E-23 1.76E-23 7.51E-23
2906
-0.2500 -0.0833 0.2500 1 6.02514E-23 kpt; spin; max resid(k); each band:
2907
2.74E-23 1.30E-23 6.03E-23 4.01E-23
2908
-0.1667 -0.0833 0.3333 1 9.77330E-23 kpt; spin; max resid(k); each band:
2909
9.77E-23 2.59E-23 3.14E-23 5.43E-24
2910
-0.0833 -0.0833 0.4167 1 5.04991E-23 kpt; spin; max resid(k); each band:
2911
3.66E-23 3.10E-23 5.05E-23 1.62E-23
2912
-0.0833 0.3333 0.0000 1 8.80005E-23 kpt; spin; max resid(k); each band:
2913
8.80E-23 2.74E-23 3.30E-23 4.60E-23
2914
-0.1667 0.4167 0.0000 1 4.95488E-23 kpt; spin; max resid(k); each band:
2915
4.95E-23 4.41E-23 2.15E-23 2.06E-23
2916
-0.0833 0.4167 0.0833 1 5.52852E-23 kpt; spin; max resid(k); each band:
2917
1.34E-23 3.38E-23 5.53E-23 2.32E-24
2918
-0.2500 0.5000 0.0000 1 8.22391E-23 kpt; spin; max resid(k); each band:
2919
6.88E-23 4.02E-23 8.22E-23 2.75E-23
2920
-0.1667 0.5000 0.0833 1 7.32799E-23 kpt; spin; max resid(k); each band:
2921
4.82E-23 2.23E-23 7.33E-23 5.25E-23
2922
-0.0833 0.5000 0.1667 1 7.32508E-23 kpt; spin; max resid(k); each band:
2923
4.82E-23 2.23E-23 7.33E-23 5.25E-23
2924
-0.3333 -0.4167 0.0000 1 7.29089E-23 kpt; spin; max resid(k); each band:
2925
2.48E-23 3.98E-23 1.41E-24 7.29E-23
2926
-0.2500 -0.4167 0.0833 1 8.41907E-23 kpt; spin; max resid(k); each band:
2927
7.59E-23 8.42E-23 2.40E-23 1.53E-23
2928
-0.1667 -0.4167 0.1667 1 5.56044E-23 kpt; spin; max resid(k); each band:
2929
5.56E-23 1.70E-23 1.67E-23 7.91E-24
2930
-0.0833 -0.4167 0.2500 1 5.22106E-23 kpt; spin; max resid(k); each band:
2931
5.22E-23 2.24E-23 1.07E-23 1.67E-23
2932
-0.4167 -0.3333 0.0000 1 4.95109E-23 kpt; spin; max resid(k); each band:
2933
4.95E-23 2.90E-23 1.93E-24 4.85E-24
2934
-0.3333 -0.3333 0.0833 1 6.25374E-23 kpt; spin; max resid(k); each band:
2935
6.25E-23 1.87E-23 2.02E-23 1.81E-23
2936
-0.2500 -0.3333 0.1667 1 7.14401E-23 kpt; spin; max resid(k); each band:
2937
1.89E-23 7.14E-23 4.97E-23 6.39E-23
2938
-0.1667 -0.3333 0.2500 1 6.26960E-23 kpt; spin; max resid(k); each band:
2939
2.30E-23 6.27E-23 1.55E-23 3.49E-24
2940
-0.0833 -0.3333 0.3333 1 8.17019E-23 kpt; spin; max resid(k); each band:
2941
4.18E-23 8.17E-23 4.50E-23 2.28E-23
2942
0.5000 -0.2500 0.0000 1 9.51213E-23 kpt; spin; max resid(k); each band:
2943
5.34E-23 4.24E-23 9.51E-23 3.19E-23
2944
outwf : prtvol=0 or 1, do not print more k-points.
2945
2946
loper3 : ek2= 1.6740062958E+01
2947
f-sum rule ratio= 1.0653980608E+00 (note : ecutsm/=0)
2948
Expectation of eigenvalue derivatives (hartree) for nkpt= 432 k points:
2949
(in case of degenerate eigenvalues, averaged derivative)
2950
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
2951
-0.09976 0.54157 0.11414 0.07712
2952
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
2953
-0.02064 -0.06370 0.12801 0.19507
2954
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
2955
-0.06020 0.23893 0.12107 0.13610
2956
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
2957
-0.16823 0.46273 0.05524 0.11866
2958
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
2959
-0.13006 0.43829 0.14714 0.10225
2960
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
2961
-0.15404 0.45227 0.15586 0.10666
2962
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
2963
-0.05978 0.03326 0.16704 0.14531
2964
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
2965
-0.09492 0.23577 0.15709 0.12378
2966
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
2967
-0.12297 0.22557 0.39652 0.04985
2968
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
2969
0.00696 -0.16329 0.14002 0.24314
2970
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
2971
-0.02263 -0.08880 0.12553 0.19727
2972
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
2973
-0.05370 0.13790 -0.11513 0.25409
2974
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
2975
-0.08064 0.14972 0.09763 0.18090
2976
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
2977
-0.04310 0.08807 0.05606 -0.03049
2978
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
2979
-0.15012 0.33334 0.15768 0.00662
2980
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
2981
-0.11232 0.23400 0.03682 0.06269
2982
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
2983
-0.14266 0.31676 0.21816 0.06839
2984
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
2985
-0.15306 0.32836 0.18074 0.09981
2986
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
2987
-0.14140 0.26806 0.10570 0.13122
2988
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
2989
-0.08700 0.11536 0.03752 0.12949
2990
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
2991
-0.11483 0.21606 0.12784 0.09894
2992
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
2993
-0.13240 0.17697 0.31664 0.10331
2994
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
2995
-0.13357 0.09261 0.35094 0.14815
2996
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
2997
-0.03552 -0.13127 0.28679 0.16049
2998
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
2999
-0.05669 -0.02266 0.06710 0.21467
3000
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
3001
-0.07735 0.12874 -0.06880 0.21117
3002
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
3003
-0.09282 0.10103 0.22224 0.08355
3004
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
3005
-0.09490 0.02321 0.41377 0.10668
3006
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
3007
-0.02436 -0.07519 0.35538 0.11161
3008
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
3009
-0.02239 -0.12775 0.27898 0.18233
3010
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
3011
-0.02756 -0.08168 0.10565 0.20978
3012
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
3013
-0.03538 0.09377 -0.13960 0.19284
3014
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
3015
-0.03982 0.08304 -0.09797 0.13835
3016
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
3017
-0.03373 0.00644 0.20572 0.04056
3018
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
3019
0.15818 -0.37308 -0.03997 -0.09637
3020
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
3021
0.04346 -0.08554 0.04933 -0.08850
3022
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
3023
0.11232 -0.23400 -0.03682 -0.06269
3024
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
3025
-0.09225 0.15656 0.19343 -0.04172
3026
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
3027
-0.03575 0.06238 0.07747 -0.03069
3028
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
3029
0.03575 -0.06238 -0.07747 0.03069
3030
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
3031
-0.12249 0.19008 0.25657 0.02696
3032
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
3033
-0.11815 0.17095 0.24158 0.03850
3034
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
3035
-0.08972 0.12233 0.09715 0.09346
3036
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
3037
-0.04155 0.06331 -0.05051 0.10625
3038
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
3039
-0.09114 0.14888 -0.09452 0.09789
3040
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
3041
-0.10682 0.16948 0.08103 0.06242
3042
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
3043
-0.10982 0.11321 0.15891 0.19634
3044
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
3045
-0.09904 0.02929 0.21454 0.19209
3046
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
3047
-0.07868 -0.00835 0.14530 0.15709
3048
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
3049
-0.06451 -0.06137 0.17336 0.15096
3050
prteigrs : prtvol=0 or 1, do not print more k-points.
3051
3052
3053
Eight components of 2nd-order total energy (hartree) are
3054
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
3055
kin0= 2.31827038E+01 eigvalue= -1.23106604E+00 local= -1.80161118E+01
3056
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
3057
kin1= -1.78348306E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
3058
7,8,9: eventually, occupation + non-local contributions
3059
edocc= 0.00000000E+00 enl0= 4.89681054E+00 enl1= 1.70157640E-01
3060
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
3061
erelax= -8.83233649E+00
3062
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
3063
2DEtotal= -0.8832336487E+01 Ha. Also 2DEtotal= -0.240340104175E+03 eV
3064
( non-var. 2DEtotal : -8.8323364868E+00 Ha)
3065
3066
--------------------------------------------------------------------------------
3067
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
3068
Perturbation : derivative vs k along direction 3
3069
The set of symmetries contains only one element for this perturbation.
3070
symkpt : not enough symmetry to change the number of k points.
3071
3072
--------------------------------------------------------------------------------
3073
3074
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS12_WFK
3075
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
3076
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
3077
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
3078
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
3079
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
3080
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
3081
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
3082
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
3083
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
3084
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
3085
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
3086
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
3087
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
3088
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
3089
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
3090
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
3091
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
3092
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
3093
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
3094
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
3095
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
3096
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
3097
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
3098
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
3099
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
3100
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
3101
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
3102
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
3103
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
3104
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
3105
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
3106
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
3107
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
3108
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
3109
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
3110
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
3111
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
3112
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
3113
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
3114
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
3115
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
3116
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
3117
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
3118
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
3119
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
3120
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
3121
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
3122
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
3123
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
3124
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
3125
newkpt: prtvol=0 or 1, do not print more k-points.
3126
3127
--------------------------------------------------------------------------------
3128
3129
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS12_WFK
3130
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
3131
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
3132
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
3133
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
3134
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
3135
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
3136
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
3137
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
3138
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
3139
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
3140
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
3141
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
3142
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
3143
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
3144
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
3145
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
3146
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
3147
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
3148
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
3149
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
3150
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
3151
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
3152
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
3153
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
3154
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
3155
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
3156
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
3157
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
3158
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
3159
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
3160
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
3161
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
3162
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
3163
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
3164
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
3165
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
3166
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
3167
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
3168
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
3169
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
3170
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
3171
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
3172
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
3173
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
3174
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
3175
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
3176
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
3177
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
3178
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
3179
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
3180
newkpt: prtvol=0 or 1, do not print more k-points.
3181
3182
Initialisation of the first-order wave-functions :
3183
ireadwf= 0
3184
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
3185
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
3186
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
3187
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
3188
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
3189
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
3190
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
3191
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
3192
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
3193
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
3194
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
3195
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
3196
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
3197
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
3198
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
3199
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
3200
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
3201
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
3202
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
3203
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
3204
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
3205
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
3206
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
3207
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
3208
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
3209
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
3210
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
3211
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
3212
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
3213
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
3214
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
3215
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
3216
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
3217
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
3218
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
3219
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
3220
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
3221
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
3222
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
3223
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
3224
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
3225
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
3226
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
3227
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
3228
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
3229
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
3230
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
3231
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
3232
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
3233
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
3234
newkpt: prtvol=0 or 1, do not print more k-points.
3235
3236
3237
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
3238
-ETOT 1 -8.8294463036271 -8.829E+00 5.238E-01 0.000E+00
3239
ETOT 2 -8.8323350433479 -2.889E-03 2.726E-04 0.000E+00
3240
ETOT 3 -8.8323364840198 -1.441E-06 1.859E-07 0.000E+00
3241
ETOT 4 -8.8323364866489 -2.629E-09 4.224E-10 0.000E+00
3242
ETOT 5 -8.8323364866568 -7.928E-12 1.100E-12 0.000E+00
3243
ETOT 6 -8.8323364866568 -1.421E-14 6.964E-15 0.000E+00
3244
ETOT 7 -8.8323364866568 -2.309E-14 1.905E-17 0.000E+00
3245
ETOT 8 -8.8323364866569 -1.954E-14 1.262E-19 0.000E+00
3246
ETOT 9 -8.8323364866569 -7.105E-15 3.496E-22 0.000E+00
3247
ETOT 10 -8.8323364866569 1.776E-15 9.931E-23 0.000E+00
3248
3249
At SCF step 10 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
3250
================================================================================
3251
3252
----iterations are completed or convergence reached----
3253
3254
Mean square residual over all n,k,spin= 3.7843E-23; max= 9.9308E-23
3255
-0.0833 -0.1667 0.0000 1 6.73366E-23 kpt; spin; max resid(k); each band:
3256
1.79E-23 4.31E-23 6.73E-23 5.06E-23
3257
-0.1667 -0.0833 0.0000 1 6.73382E-23 kpt; spin; max resid(k); each band:
3258
1.79E-23 4.31E-23 6.73E-23 5.06E-23
3259
-0.0833 -0.0833 0.0833 1 7.20315E-23 kpt; spin; max resid(k); each band:
3260
1.23E-23 1.41E-23 7.20E-23 9.09E-24
3261
-0.0833 -0.3333 0.0000 1 8.38636E-23 kpt; spin; max resid(k); each band:
3262
1.55E-23 6.78E-25 8.39E-23 1.10E-23
3263
-0.1667 -0.2500 0.0000 1 9.87258E-23 kpt; spin; max resid(k); each band:
3264
4.94E-23 9.24E-23 3.83E-23 9.87E-23
3265
-0.0833 -0.2500 0.0833 1 9.13538E-23 kpt; spin; max resid(k); each band:
3266
4.66E-23 9.80E-24 9.14E-23 4.14E-23
3267
-0.2500 -0.1667 0.0000 1 9.87282E-23 kpt; spin; max resid(k); each band:
3268
4.94E-23 9.24E-23 3.83E-23 9.87E-23
3269
-0.1667 -0.1667 0.0833 1 8.19491E-23 kpt; spin; max resid(k); each band:
3270
1.28E-23 1.10E-23 8.19E-23 1.68E-23
3271
-0.0833 -0.1667 0.1667 1 4.10713E-23 kpt; spin; max resid(k); each band:
3272
4.11E-23 3.77E-24 9.28E-24 1.05E-23
3273
-0.3333 -0.0833 0.0000 1 8.38583E-23 kpt; spin; max resid(k); each band:
3274
1.55E-23 6.77E-25 8.39E-23 1.10E-23
3275
-0.2500 -0.0833 0.0833 1 9.13534E-23 kpt; spin; max resid(k); each band:
3276
4.66E-23 9.80E-24 9.14E-23 4.14E-23
3277
-0.1667 -0.0833 0.1667 1 4.10716E-23 kpt; spin; max resid(k); each band:
3278
4.11E-23 3.77E-24 9.28E-24 1.05E-23
3279
-0.0833 -0.0833 0.2500 1 4.58784E-23 kpt; spin; max resid(k); each band:
3280
2.43E-23 4.59E-23 1.40E-23 4.57E-24
3281
-0.0833 0.5000 0.0000 1 5.04992E-23 kpt; spin; max resid(k); each band:
3282
3.66E-23 3.10E-23 5.05E-23 1.62E-23
3283
-0.1667 -0.4167 0.0000 1 8.02651E-23 kpt; spin; max resid(k); each band:
3284
8.03E-23 5.69E-25 6.10E-23 3.24E-24
3285
-0.0833 -0.4167 0.0833 1 3.40652E-23 kpt; spin; max resid(k); each band:
3286
2.84E-23 2.52E-23 3.41E-23 8.41E-24
3287
-0.2500 -0.3333 0.0000 1 9.34969E-23 kpt; spin; max resid(k); each band:
3288
9.35E-23 1.63E-23 6.41E-23 6.27E-23
3289
-0.1667 -0.3333 0.0833 1 3.54512E-23 kpt; spin; max resid(k); each band:
3290
3.55E-23 6.77E-24 1.66E-23 1.54E-23
3291
-0.0833 -0.3333 0.1667 1 8.49156E-23 kpt; spin; max resid(k); each band:
3292
5.37E-23 4.42E-23 8.49E-23 4.05E-24
3293
-0.3333 -0.2500 0.0000 1 9.34955E-23 kpt; spin; max resid(k); each band:
3294
9.35E-23 1.63E-23 6.41E-23 6.27E-23
3295
-0.2500 -0.2500 0.0833 1 5.26408E-23 kpt; spin; max resid(k); each band:
3296
4.41E-23 2.66E-23 1.63E-23 5.26E-23
3297
-0.1667 -0.2500 0.1667 1 5.59437E-23 kpt; spin; max resid(k); each band:
3298
5.59E-23 1.82E-24 2.92E-23 5.62E-24
3299
-0.0833 -0.2500 0.2500 1 7.24457E-23 kpt; spin; max resid(k); each band:
3300
4.86E-23 1.69E-23 3.00E-23 7.24E-23
3301
-0.4167 -0.1667 0.0000 1 8.02729E-23 kpt; spin; max resid(k); each band:
3302
8.03E-23 5.69E-25 6.10E-23 3.25E-24
3303
-0.3333 -0.1667 0.0833 1 3.54594E-23 kpt; spin; max resid(k); each band:
3304
3.55E-23 6.77E-24 1.66E-23 1.54E-23
3305
-0.2500 -0.1667 0.1667 1 5.59447E-23 kpt; spin; max resid(k); each band:
3306
5.59E-23 1.82E-24 2.92E-23 5.62E-24
3307
-0.1667 -0.1667 0.2500 1 6.27696E-23 kpt; spin; max resid(k); each band:
3308
3.92E-23 5.74E-25 6.50E-24 6.28E-23
3309
-0.0833 -0.1667 0.3333 1 5.52860E-23 kpt; spin; max resid(k); each band:
3310
1.34E-23 3.38E-23 5.53E-23 2.32E-24
3311
0.5000 -0.0833 0.0000 1 5.04986E-23 kpt; spin; max resid(k); each band:
3312
3.66E-23 3.10E-23 5.05E-23 1.62E-23
3313
-0.4167 -0.0833 0.0833 1 3.40658E-23 kpt; spin; max resid(k); each band:
3314
2.84E-23 2.52E-23 3.41E-23 8.41E-24
3315
-0.3333 -0.0833 0.1667 1 8.49149E-23 kpt; spin; max resid(k); each band:
3316
5.37E-23 4.42E-23 8.49E-23 4.04E-24
3317
-0.2500 -0.0833 0.2500 1 7.24434E-23 kpt; spin; max resid(k); each band:
3318
4.86E-23 1.69E-23 3.00E-23 7.24E-23
3319
-0.1667 -0.0833 0.3333 1 5.52858E-23 kpt; spin; max resid(k); each band:
3320
1.34E-23 3.38E-23 5.53E-23 2.32E-24
3321
-0.0833 -0.0833 0.4167 1 2.63137E-23 kpt; spin; max resid(k); each band:
3322
1.35E-23 1.78E-23 1.72E-23 2.63E-23
3323
-0.0833 0.3333 0.0000 1 7.31666E-23 kpt; spin; max resid(k); each band:
3324
6.08E-23 2.66E-23 1.09E-23 7.32E-23
3325
-0.1667 0.4167 0.0000 1 9.13121E-23 kpt; spin; max resid(k); each band:
3326
8.14E-23 7.48E-23 4.44E-23 9.13E-23
3327
-0.0833 0.4167 0.0833 1 8.46413E-23 kpt; spin; max resid(k); each band:
3328
8.46E-23 2.36E-23 2.97E-23 1.23E-23
3329
-0.2500 0.5000 0.0000 1 7.92751E-23 kpt; spin; max resid(k); each band:
3330
2.61E-23 2.86E-23 7.93E-23 4.13E-23
3331
-0.1667 0.5000 0.0833 1 9.39117E-23 kpt; spin; max resid(k); each band:
3332
1.76E-23 3.60E-23 9.39E-23 6.56E-23
3333
-0.0833 0.5000 0.1667 1 1.25315E-23 kpt; spin; max resid(k); each band:
3334
1.25E-23 9.84E-25 2.13E-24 3.43E-24
3335
-0.3333 -0.4167 0.0000 1 6.25361E-23 kpt; spin; max resid(k); each band:
3336
6.25E-23 1.87E-23 2.02E-23 1.81E-23
3337
-0.2500 -0.4167 0.0833 1 7.14391E-23 kpt; spin; max resid(k); each band:
3338
1.89E-23 7.14E-23 4.97E-23 6.39E-23
3339
-0.1667 -0.4167 0.1667 1 6.26967E-23 kpt; spin; max resid(k); each band:
3340
2.30E-23 6.27E-23 1.55E-23 3.49E-24
3341
-0.0833 -0.4167 0.2500 1 8.17081E-23 kpt; spin; max resid(k); each band:
3342
4.18E-23 8.17E-23 4.50E-23 2.28E-23
3343
-0.4167 -0.3333 0.0000 1 6.25368E-23 kpt; spin; max resid(k); each band:
3344
6.25E-23 1.87E-23 2.02E-23 1.81E-23
3345
-0.3333 -0.3333 0.0833 1 7.29087E-23 kpt; spin; max resid(k); each band:
3346
2.48E-23 3.98E-23 1.41E-24 7.29E-23
3347
-0.2500 -0.3333 0.1667 1 8.41907E-23 kpt; spin; max resid(k); each band:
3348
7.59E-23 8.42E-23 2.40E-23 1.53E-23
3349
-0.1667 -0.3333 0.2500 1 5.56053E-23 kpt; spin; max resid(k); each band:
3350
5.56E-23 1.70E-23 1.67E-23 7.91E-24
3351
-0.0833 -0.3333 0.3333 1 5.22094E-23 kpt; spin; max resid(k); each band:
3352
5.22E-23 2.24E-23 1.07E-23 1.67E-23
3353
0.5000 -0.2500 0.0000 1 7.92758E-23 kpt; spin; max resid(k); each band:
3354
2.61E-23 2.86E-23 7.93E-23 4.13E-23
3355
outwf : prtvol=0 or 1, do not print more k-points.
3356
3357
loper3 : ek2= 1.6740062958E+01
3358
f-sum rule ratio= 1.0653980608E+00 (note : ecutsm/=0)
3359
Expectation of eigenvalue derivatives (hartree) for nkpt= 432 k points:
3360
(in case of degenerate eigenvalues, averaged derivative)
3361
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
3362
0.06020 -0.23893 -0.12107 -0.13610
3363
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
3364
0.06020 -0.23893 -0.12107 -0.13610
3365
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
3366
0.09976 -0.54157 -0.11414 -0.07712
3367
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
3368
0.08064 -0.14972 -0.09763 -0.18090
3369
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
3370
0.09492 -0.23577 -0.15709 -0.12378
3371
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
3372
0.12297 -0.22557 -0.39652 -0.04985
3373
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
3374
0.09492 -0.23577 -0.15709 -0.12378
3375
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
3376
0.13006 -0.43829 -0.14714 -0.10225
3377
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
3378
0.15404 -0.45227 -0.15586 -0.10666
3379
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
3380
0.08064 -0.14972 -0.09763 -0.18090
3381
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
3382
0.12297 -0.22557 -0.39652 -0.04985
3383
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
3384
0.15404 -0.45227 -0.15586 -0.10666
3385
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
3386
0.16823 -0.46273 -0.05524 -0.11866
3387
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
3388
0.03373 -0.00644 -0.20572 -0.04056
3389
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
3390
0.09282 -0.10103 -0.22224 -0.08355
3391
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
3392
0.09490 -0.02321 -0.41377 -0.10668
3393
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
3394
0.11483 -0.21606 -0.12784 -0.09894
3395
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
3396
0.13240 -0.17697 -0.31664 -0.10331
3397
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
3398
0.13357 -0.09261 -0.35094 -0.14815
3399
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
3400
0.11483 -0.21606 -0.12784 -0.09894
3401
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
3402
0.14266 -0.31676 -0.21816 -0.06839
3403
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
3404
0.15306 -0.32836 -0.18074 -0.09981
3405
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
3406
0.14140 -0.26806 -0.10570 -0.13122
3407
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
3408
0.09282 -0.10103 -0.22224 -0.08355
3409
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
3410
0.13240 -0.17697 -0.31664 -0.10331
3411
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
3412
0.15306 -0.32836 -0.18074 -0.09981
3413
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
3414
0.15012 -0.33334 -0.15768 -0.00662
3415
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
3416
0.11232 -0.23400 -0.03682 -0.06269
3417
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
3418
0.03373 -0.00644 -0.20572 -0.04056
3419
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
3420
0.09490 -0.02321 -0.41377 -0.10668
3421
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
3422
0.13357 -0.09261 -0.35094 -0.14815
3423
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
3424
0.14140 -0.26806 -0.10570 -0.13122
3425
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
3426
0.11232 -0.23400 -0.03682 -0.06269
3427
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
3428
0.04310 -0.08807 -0.05606 0.03049
3429
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
3430
-0.03096 0.13980 -0.19580 0.02012
3431
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
3432
0.02012 0.06947 -0.23018 -0.03151
3433
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
3434
0.02239 0.12775 -0.27898 -0.18233
3435
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
3436
0.07838 -0.04760 -0.18339 -0.05462
3437
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
3438
0.07353 0.04221 -0.26269 -0.19760
3439
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
3440
0.06561 0.09265 -0.28311 -0.18981
3441
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
3442
0.10682 -0.16948 -0.08103 -0.06242
3443
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
3444
0.10982 -0.11321 -0.15891 -0.19634
3445
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
3446
0.09904 -0.02929 -0.21454 -0.19209
3447
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
3448
0.07868 0.00835 -0.14530 -0.15709
3449
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
3450
0.10682 -0.16948 -0.08103 -0.06242
3451
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
3452
0.12249 -0.19008 -0.25657 -0.02696
3453
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
3454
0.11815 -0.17095 -0.24158 -0.03850
3455
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
3456
0.08972 -0.12233 -0.09715 -0.09346
3457
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
3458
0.04155 -0.06331 0.05051 -0.10625
3459
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
3460
0.07838 -0.04760 -0.18339 -0.05462
3461
prteigrs : prtvol=0 or 1, do not print more k-points.
3462
3463
3464
Eight components of 2nd-order total energy (hartree) are
3465
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
3466
kin0= 2.31827038E+01 eigvalue= -1.23106604E+00 local= -1.80161118E+01
3467
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
3468
kin1= -1.78348306E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
3469
7,8,9: eventually, occupation + non-local contributions
3470
edocc= 0.00000000E+00 enl0= 4.89681054E+00 enl1= 1.70157640E-01
3471
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
3472
erelax= -8.83233649E+00
3473
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
3474
2DEtotal= -0.8832336487E+01 Ha. Also 2DEtotal= -0.240340104172E+03 eV
3475
( non-var. 2DEtotal : -8.8323364866E+00 Ha)
3476
================================================================================
3477
3478
---- first-order wavefunction calculations are completed ----
3479
3480
3481
Total localisation tensor (bohr^2) in cartesian coordinates
3482
WARNING : still subject to testing - especially symmetries.
3483
direction matrix element
3484
alpha beta real part imaginary part
3485
1 1 3.7282770508 0.0000000000
3486
1 2 1.8641385254 0.0000000000
3487
1 3 1.8641385254 0.0000000000
3488
2 1 1.8641385254 0.0000000000
3489
2 2 3.7282770508 0.0000000000
3490
2 3 1.8641385254 0.0000000000
3491
3 1 1.8641385254 0.0000000000
3492
3 2 1.8641385254 0.0000000000
3493
3 3 3.7282770508 0.0000000000
3494
3495
WARNING : Localization tensor in reciprocal space incomplete,
3496
transformation to cartesian coordinates may be wrong.
3497
3498
respfn : d/dk was computed, but no 2DTE, so no DDB output.
3499
3500
================================================================================
3501
== DATASET 14 ==================================================================
3502
3503
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
3504
3505
mkfilename : getddk/=0, take file _1WF from output of DATASET 13.
3506
3507
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
3508
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
3509
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
3510
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
3511
Unit cell volume ucvol= 3.0109659E+02 bohr^3
3512
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
3513
3514
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
3515
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
3516
--------------------------------------------------------------------------------
3517
3518
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS12_WFK
3519
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
3520
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
3521
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
3522
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
3523
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
3524
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
3525
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
3526
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
3527
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
3528
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
3529
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
3530
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
3531
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
3532
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
3533
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
3534
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
3535
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
3536
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
3537
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
3538
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
3539
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
3540
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
3541
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
3542
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
3543
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
3544
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
3545
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
3546
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
3547
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
3548
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
3549
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
3550
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
3551
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
3552
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
3553
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
3554
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
3555
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
3556
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
3557
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
3558
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
3559
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
3560
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
3561
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
3562
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
3563
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
3564
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
3565
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
3566
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
3567
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
3568
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
3569
newkpt: prtvol=0 or 1, do not print more k-points.
3570
3571
3572
==> initialize data related to q vector <==
3573
3574
The list of irreducible perturbations for this q vector is:
3575
1) idir= 1 ipert= 4
3576
3577
================================================================================
3578
3579
--------------------------------------------------------------------------------
3580
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
3581
Perturbation : homogeneous electric field along direction 1
3582
The set of symmetries contains only one element for this perturbation.
3583
symkpt : not enough symmetry to change the number of k points.
3584
3585
--------------------------------------------------------------------------------
3586
3587
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS12_WFK
3588
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
3589
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
3590
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
3591
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
3592
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
3593
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
3594
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
3595
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
3596
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
3597
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
3598
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
3599
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
3600
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
3601
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
3602
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
3603
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
3604
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
3605
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
3606
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
3607
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
3608
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
3609
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
3610
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
3611
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
3612
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
3613
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
3614
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
3615
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
3616
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
3617
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
3618
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
3619
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
3620
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
3621
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
3622
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
3623
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
3624
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
3625
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
3626
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
3627
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
3628
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
3629
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
3630
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
3631
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
3632
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
3633
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
3634
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
3635
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
3636
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
3637
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
3638
newkpt: prtvol=0 or 1, do not print more k-points.
3639
3640
--------------------------------------------------------------------------------
3641
3642
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS12_WFK
3643
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
3644
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
3645
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
3646
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
3647
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
3648
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
3649
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
3650
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
3651
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
3652
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
3653
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
3654
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
3655
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
3656
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
3657
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
3658
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
3659
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
3660
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
3661
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
3662
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
3663
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
3664
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
3665
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
3666
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
3667
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
3668
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
3669
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
3670
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
3671
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
3672
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
3673
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
3674
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
3675
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
3676
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
3677
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
3678
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
3679
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
3680
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
3681
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
3682
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
3683
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
3684
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
3685
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
3686
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
3687
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
3688
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
3689
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
3690
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
3691
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
3692
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
3693
newkpt: prtvol=0 or 1, do not print more k-points.
3694
3695
Initialisation of the first-order wave-functions :
3696
ireadwf= 0
3697
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
3698
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
3699
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
3700
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
3701
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
3702
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
3703
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
3704
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
3705
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
3706
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
3707
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
3708
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
3709
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
3710
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
3711
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
3712
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
3713
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
3714
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
3715
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
3716
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
3717
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
3718
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
3719
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
3720
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
3721
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
3722
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
3723
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
3724
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
3725
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
3726
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
3727
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
3728
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
3729
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
3730
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
3731
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
3732
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
3733
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
3734
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
3735
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
3736
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
3737
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
3738
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
3739
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
3740
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
3741
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
3742
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
3743
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
3744
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
3745
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
3746
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
3747
newkpt: prtvol=0 or 1, do not print more k-points.
3748
3749
-loper3 : read the ddk wavefunctions from file: alaso_fdiff_DS13_1WF7
3750
3751
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
3752
-ETOT 1 -210.53690418700 -2.105E+02 2.826E+00 3.434E+03
3753
ETOT 2 -224.20434586555 -1.367E+01 1.132E-02 2.297E+01
3754
ETOT 3 -224.32177590715 -1.174E-01 1.877E-04 1.879E+00
3755
ETOT 4 -224.32683152219 -5.056E-03 3.498E-06 5.627E-02
3756
ETOT 5 -224.32693154241 -1.000E-04 9.987E-08 1.428E-03
3757
ETOT 6 -224.32693420354 -2.661E-06 1.903E-09 1.670E-04
3758
ETOT 7 -224.32693425585 -5.231E-08 4.331E-11 1.141E-04
3759
ETOT 8 -224.32693449512 -2.393E-07 1.723E-10 1.145E-05
3760
ETOT 9 -224.32693452028 -2.516E-08 2.567E-11 3.369E-08
3761
ETOT 10 -224.32693452035 -6.830E-11 4.734E-14 1.606E-09
3762
ETOT 11 -224.32693452035 -2.302E-12 2.201E-15 3.838E-10
3763
ETOT 12 -224.32693452035 -6.253E-13 9.485E-16 1.110E-11
3764
ETOT 13 -224.32693452035 5.969E-13 2.354E-17 2.560E-13
3765
3766
At SCF step 13, etot is converged :
3767
for the second time, diff in etot= 5.969E-13 < toldfe= 1.000E-12
3768
-open ddk wf file :alaso_fdiff_DS13_1WF7
3769
-open ddk wf file :alaso_fdiff_DS13_1WF8
3770
-open ddk wf file :alaso_fdiff_DS13_1WF9
3771
================================================================================
3772
3773
----iterations are completed or convergence reached----
3774
3775
Mean square residual over all n,k,spin= 6.6057E-18; max= 2.3539E-17
3776
-0.0833 -0.1667 0.0000 1 1.27456E-17 kpt; spin; max resid(k); each band:
3777
1.27E-17 9.17E-18 4.67E-18 7.79E-18
3778
-0.1667 -0.0833 0.0000 1 4.85388E-18 kpt; spin; max resid(k); each band:
3779
2.29E-18 2.97E-18 4.85E-18 3.89E-18
3780
-0.0833 -0.0833 0.0833 1 4.93262E-18 kpt; spin; max resid(k); each band:
3781
1.90E-18 1.91E-18 4.93E-18 3.33E-18
3782
-0.0833 -0.3333 0.0000 1 1.13766E-17 kpt; spin; max resid(k); each band:
3783
1.14E-17 8.86E-18 3.80E-18 4.60E-18
3784
-0.1667 -0.2500 0.0000 1 8.86263E-18 kpt; spin; max resid(k); each band:
3785
1.55E-18 8.86E-18 3.50E-18 3.96E-18
3786
-0.0833 -0.2500 0.0833 1 1.61175E-17 kpt; spin; max resid(k); each band:
3787
1.13E-17 8.22E-18 1.61E-17 2.63E-18
3788
-0.2500 -0.1667 0.0000 1 1.21535E-17 kpt; spin; max resid(k); each band:
3789
1.91E-18 1.04E-18 1.22E-17 4.04E-18
3790
-0.1667 -0.1667 0.0833 1 9.48402E-18 kpt; spin; max resid(k); each band:
3791
1.51E-18 9.48E-18 1.45E-18 1.74E-18
3792
-0.0833 -0.1667 0.1667 1 1.38736E-17 kpt; spin; max resid(k); each band:
3793
1.02E-17 7.58E-18 1.39E-17 1.44E-18
3794
-0.3333 -0.0833 0.0000 1 3.79947E-18 kpt; spin; max resid(k); each band:
3795
2.53E-18 1.50E-18 3.80E-18 2.92E-18
3796
-0.2500 -0.0833 0.0833 1 2.06168E-18 kpt; spin; max resid(k); each band:
3797
2.06E-18 1.13E-18 1.35E-18 1.18E-18
3798
-0.1667 -0.0833 0.1667 1 8.93369E-18 kpt; spin; max resid(k); each band:
3799
1.53E-18 8.93E-18 1.59E-18 1.53E-18
3800
-0.0833 -0.0833 0.2500 1 1.14267E-17 kpt; spin; max resid(k); each band:
3801
1.14E-17 7.75E-18 1.61E-18 1.62E-18
3802
-0.0833 0.5000 0.0000 1 9.65881E-18 kpt; spin; max resid(k); each band:
3803
1.10E-18 9.66E-18 2.78E-18 3.57E-18
3804
-0.1667 -0.4167 0.0000 1 9.92108E-18 kpt; spin; max resid(k); each band:
3805
1.67E-18 9.92E-18 2.03E-18 3.61E-18
3806
-0.0833 -0.4167 0.0833 1 1.14342E-17 kpt; spin; max resid(k); each band:
3807
1.14E-17 9.30E-18 1.47E-18 1.76E-18
3808
-0.2500 -0.3333 0.0000 1 8.81187E-18 kpt; spin; max resid(k); each band:
3809
1.68E-18 8.81E-18 2.89E-18 3.53E-18
3810
-0.1667 -0.3333 0.0833 1 1.56788E-17 kpt; spin; max resid(k); each band:
3811
1.43E-18 9.09E-18 1.57E-17 1.31E-18
3812
-0.0833 -0.3333 0.1667 1 1.13081E-17 kpt; spin; max resid(k); each band:
3813
9.60E-18 9.13E-18 1.09E-17 1.13E-17
3814
-0.3333 -0.2500 0.0000 1 1.29836E-17 kpt; spin; max resid(k); each band:
3815
2.01E-18 9.20E-18 1.30E-17 3.52E-18
3816
-0.2500 -0.2500 0.0833 1 1.03674E-17 kpt; spin; max resid(k); each band:
3817
1.73E-18 7.66E-18 1.04E-17 2.14E-18
3818
-0.1667 -0.2500 0.1667 1 1.36899E-17 kpt; spin; max resid(k); each band:
3819
1.42E-18 7.59E-18 1.37E-17 1.10E-17
3820
-0.0833 -0.2500 0.2500 1 9.93646E-18 kpt; spin; max resid(k); each band:
3821
9.03E-18 8.67E-18 9.94E-18 9.58E-18
3822
-0.4167 -0.1667 0.0000 1 9.13913E-18 kpt; spin; max resid(k); each band:
3823
2.82E-18 1.02E-18 9.14E-18 3.95E-18
3824
-0.3333 -0.1667 0.0833 1 1.02190E-17 kpt; spin; max resid(k); each band:
3825
2.27E-18 1.02E-17 7.56E-18 1.47E-18
3826
-0.2500 -0.1667 0.1667 1 1.51100E-17 kpt; spin; max resid(k); each band:
3827
1.91E-18 7.43E-18 1.01E-17 1.51E-17
3828
-0.1667 -0.1667 0.2500 1 1.23942E-17 kpt; spin; max resid(k); each band:
3829
1.66E-18 7.48E-18 1.24E-17 1.20E-17
3830
-0.0833 -0.1667 0.3333 1 1.13536E-17 kpt; spin; max resid(k); each band:
3831
9.77E-18 8.67E-18 1.14E-17 9.99E-18
3832
0.5000 -0.0833 0.0000 1 4.18336E-18 kpt; spin; max resid(k); each band:
3833
2.83E-18 9.60E-19 3.34E-18 4.18E-18
3834
-0.4167 -0.0833 0.0833 1 9.82398E-18 kpt; spin; max resid(k); each band:
3835
2.73E-18 9.63E-19 9.82E-18 1.04E-18
3836
-0.3333 -0.0833 0.1667 1 1.07845E-17 kpt; spin; max resid(k); each band:
3837
2.42E-18 1.08E-17 8.21E-18 1.44E-18
3838
-0.2500 -0.0833 0.2500 1 1.03453E-17 kpt; spin; max resid(k); each band:
3839
2.08E-18 8.17E-18 1.03E-17 1.77E-18
3840
-0.1667 -0.0833 0.3333 1 1.35306E-17 kpt; spin; max resid(k); each band:
3841
1.63E-18 8.21E-18 1.35E-17 1.69E-18
3842
-0.0833 -0.0833 0.4167 1 1.02557E-17 kpt; spin; max resid(k); each band:
3843
1.03E-17 8.94E-18 1.39E-18 1.85E-18
3844
-0.0833 0.3333 0.0000 1 8.09888E-18 kpt; spin; max resid(k); each band:
3845
1.52E-18 8.10E-18 1.90E-18 4.48E-18
3846
-0.1667 0.4167 0.0000 1 1.33337E-17 kpt; spin; max resid(k); each band:
3847
1.97E-18 9.54E-18 1.33E-17 4.19E-18
3848
-0.0833 0.4167 0.0833 1 1.37038E-17 kpt; spin; max resid(k); each band:
3849
1.63E-18 8.15E-18 1.37E-17 1.66E-18
3850
-0.2500 0.5000 0.0000 1 1.27196E-17 kpt; spin; max resid(k); each band:
3851
1.80E-18 1.01E-17 1.27E-17 3.56E-18
3852
-0.1667 0.5000 0.0833 1 1.10833E-17 kpt; spin; max resid(k); each band:
3853
1.54E-18 9.62E-18 1.11E-17 1.57E-18
3854
-0.0833 0.5000 0.1667 1 1.19760E-17 kpt; spin; max resid(k); each band:
3855
1.51E-18 8.28E-18 1.01E-17 1.20E-17
3856
-0.3333 -0.4167 0.0000 1 8.57524E-18 kpt; spin; max resid(k); each band:
3857
1.86E-18 8.58E-18 2.20E-18 3.29E-18
3858
-0.2500 -0.4167 0.0833 1 1.38424E-17 kpt; spin; max resid(k); each band:
3859
1.48E-18 9.32E-18 1.38E-17 8.11E-18
3860
-0.1667 -0.4167 0.1667 1 9.98365E-18 kpt; spin; max resid(k); each band:
3861
9.42E-19 9.31E-18 9.69E-18 9.98E-18
3862
-0.0833 -0.4167 0.2500 1 9.58434E-18 kpt; spin; max resid(k); each band:
3863
1.17E-18 8.90E-18 8.09E-18 9.58E-18
3864
-0.4167 -0.3333 0.0000 1 1.37375E-17 kpt; spin; max resid(k); each band:
3865
2.25E-18 8.03E-18 1.37E-17 3.20E-18
3866
-0.3333 -0.3333 0.0833 1 1.07899E-17 kpt; spin; max resid(k); each band:
3867
1.95E-18 7.15E-18 1.08E-17 2.86E-18
3868
-0.2500 -0.3333 0.1667 1 1.24972E-17 kpt; spin; max resid(k); each band:
3869
1.37E-18 7.82E-18 1.25E-17 9.49E-18
3870
-0.1667 -0.3333 0.2500 1 9.86046E-18 kpt; spin; max resid(k); each band:
3871
9.86E-18 8.69E-18 9.30E-18 7.61E-18
3872
-0.0833 -0.3333 0.3333 1 9.87976E-18 kpt; spin; max resid(k); each band:
3873
9.88E-18 8.93E-18 7.78E-18 8.67E-18
3874
0.5000 -0.2500 0.0000 1 8.45340E-18 kpt; spin; max resid(k); each band:
3875
2.80E-18 8.38E-19 8.45E-18 3.70E-18
3876
outwf : prtvol=0 or 1, do not print more k-points.
3877
3878
3879
Seven components of 2nd-order total energy (hartree) are
3880
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
3881
kin0= 7.13934524E+02 eigvalue= -6.15357797E+01 local= -6.51556187E+02
3882
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
3883
dotwf= -4.48653869E+02 Hartree= 3.12196178E+01 xc= -1.66285922E+01
3884
7,8,9: eventually, occupation + non-local contributions
3885
edocc= 0.00000000E+00 enl0= 2.08893352E+02 enl1= 0.00000000E+00
3886
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
3887
erelax= -2.24326935E+02
3888
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
3889
2DEtotal= -0.2243269345E+03 Ha. Also 2DEtotal= -0.610424646894E+04 eV
3890
( non-var. 2DEtotal : -2.2432693460E+02 Ha)
3891
3892
The perturbation idir= 2 ipert= 4 is
3893
symmetric of a previously calculated perturbation.
3894
So, its SCF calculation is not needed.
3895
3896
3897
The perturbation idir= 3 ipert= 4 is
3898
symmetric of a previously calculated perturbation.
3899
So, its SCF calculation is not needed.
3900
3901
================================================================================
3902
3903
---- first-order wavefunction calculations are completed ----
3904
3905
3906
==> Compute Derivative Database <==
3907
3908
2nd-order matrix (non-cartesian coordinates, masses not included,
3909
asr not included )
3910
j1 j2 matrix element
3911
dir pert dir pert real part imaginary part
3912
3913
1 1 1 4 -5.6211297826 0.0000000000
3914
1 1 2 4 0.0000000000 0.0000000000
3915
1 1 3 4 0.0000000000 0.0000000000
3916
3917
2 1 1 4 0.0000000000 0.0000000000
3918
2 1 2 4 -5.6211297826 0.0000000000
3919
2 1 3 4 0.0000000000 0.0000000000
3920
3921
3 1 1 4 0.0000000000 0.0000000000
3922
3 1 2 4 0.0000000000 0.0000000000
3923
3 1 3 4 -5.6211297826 0.0000000000
3924
3925
1 2 1 4 -44.6797543283 0.0000000000
3926
1 2 2 4 0.0000000000 0.0000000000
3927
1 2 3 4 0.0000000000 0.0000000000
3928
3929
2 2 1 4 0.0000000001 0.0000000000
3930
2 2 2 4 -44.6797543284 0.0000000000
3931
2 2 3 4 -0.0000000001 0.0000000000
3932
3933
3 2 1 4 0.0000000001 0.0000000000
3934
3 2 2 4 -0.0000000001 0.0000000000
3935
3 2 3 4 -44.6797543284 0.0000000000
3936
3937
1 4 1 1 -5.6211297826 0.0000000000
3938
1 4 2 1 0.0000000000 0.0000000000
3939
1 4 3 1 0.0000000000 0.0000000000
3940
1 4 1 2 -44.6797543283 0.0000000000
3941
1 4 2 2 0.0000000001 0.0000000000
3942
1 4 3 2 0.0000000001 0.0000000000
3943
1 4 1 4 -224.3269345986 0.0000000000
3944
1 4 2 4 74.7756448649 0.0000000000
3945
1 4 3 4 74.7756448650 0.0000000000
3946
3947
2 4 1 1 0.0000000000 0.0000000000
3948
2 4 2 1 -5.6211297826 0.0000000000
3949
2 4 3 1 0.0000000000 0.0000000000
3950
2 4 1 2 0.0000000000 0.0000000000
3951
2 4 2 2 -44.6797543284 0.0000000000
3952
2 4 3 2 -0.0000000001 0.0000000000
3953
2 4 1 4 74.7756448649 0.0000000000
3954
2 4 2 4 -224.3269345986 0.0000000000
3955
2 4 3 4 74.7756448688 0.0000000000
3956
3957
3 4 1 1 0.0000000000 0.0000000000
3958
3 4 2 1 0.0000000000 0.0000000000
3959
3 4 3 1 -5.6211297826 0.0000000000
3960
3 4 1 2 0.0000000000 0.0000000000
3961
3 4 2 2 -0.0000000001 0.0000000000
3962
3 4 3 2 -44.6797543284 0.0000000000
3963
3 4 1 4 74.7756448650 0.0000000000
3964
3 4 2 4 74.7756448688 0.0000000000
3965
3 4 3 4 -224.3269345986 0.0000000000
3966
3967
3968
Dielectric tensor, in cartesian coordinates,
3969
j1 j2 matrix element
3970
dir pert dir pert real part imaginary part
3971
3972
1 4 1 4 9.9484608457 0.0000000000
3973
1 4 2 4 0.0000000000 0.0000000000
3974
1 4 3 4 0.0000000000 0.0000000000
3975
3976
2 4 1 4 0.0000000000 0.0000000000
3977
2 4 2 4 9.9484608460 0.0000000000
3978
2 4 3 4 0.0000000000 0.0000000000
3979
3980
3 4 1 4 0.0000000000 0.0000000000
3981
3 4 2 4 0.0000000000 0.0000000000
3982
3 4 3 4 9.9484608460 0.0000000000
3983
3984
Effective charges, in cartesian coordinates,
3985
(from electric field response)
3986
if specified in the inputs, asr has been imposed
3987
j1 j2 matrix element
3988
dir pert dir pert real part imaginary part
3989
3990
1 1 1 4 2.1053694093 0.0000000000
3991
2 1 1 4 0.0000000000 0.0000000000
3992
3 1 1 4 0.0000000000 0.0000000000
3993
1 2 1 4 -2.1110037575 0.0000000000
3994
2 2 1 4 0.0000000000 0.0000000000
3995
3 2 1 4 0.0000000000 0.0000000000
3996
3997
1 1 2 4 0.0000000000 0.0000000000
3998
2 1 2 4 2.1053694093 0.0000000000
3999
3 1 2 4 0.0000000000 0.0000000000
4000
1 2 2 4 0.0000000000 0.0000000000
4001
2 2 2 4 -2.1110037575 0.0000000000
4002
3 2 2 4 0.0000000000 0.0000000000
4003
4004
1 1 3 4 0.0000000000 0.0000000000
4005
2 1 3 4 0.0000000000 0.0000000000
4006
3 1 3 4 2.1053694093 0.0000000000
4007
1 2 3 4 0.0000000000 0.0000000000
4008
2 2 3 4 0.0000000000 0.0000000000
4009
3 2 3 4 -2.1110037575 0.0000000000
4010
4011
================================================================================
4012
== DATASET 21 ==================================================================
4013
4014
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
4015
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
4016
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
4017
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
4018
Unit cell volume ucvol= 3.0109659E+02 bohr^3
4019
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
4020
4021
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
4022
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
4023
--------------------------------------------------------------------------------
4024
4025
P newkpt: treating 5 bands with npw= 174 for ikpt= 1
4026
P newkpt: treating 5 bands with npw= 174 for ikpt= 2
4027
P newkpt: treating 5 bands with npw= 186 for ikpt= 3
4028
P newkpt: treating 5 bands with npw= 180 for ikpt= 4
4029
P newkpt: treating 5 bands with npw= 185 for ikpt= 5
4030
P newkpt: treating 5 bands with npw= 180 for ikpt= 6
4031
P newkpt: treating 5 bands with npw= 186 for ikpt= 7
4032
P newkpt: treating 5 bands with npw= 185 for ikpt= 8
4033
P newkpt: treating 5 bands with npw= 185 for ikpt= 9
4034
P newkpt: treating 5 bands with npw= 182 for ikpt= 10
4035
P newkpt: treating 5 bands with npw= 185 for ikpt= 11
4036
P newkpt: treating 5 bands with npw= 184 for ikpt= 12
4037
P newkpt: treating 5 bands with npw= 186 for ikpt= 13
4038
P newkpt: treating 5 bands with npw= 188 for ikpt= 14
4039
P newkpt: treating 5 bands with npw= 187 for ikpt= 15
4040
P newkpt: treating 5 bands with npw= 186 for ikpt= 16
4041
P newkpt: treating 5 bands with npw= 185 for ikpt= 17
4042
P newkpt: treating 5 bands with npw= 188 for ikpt= 18
4043
P newkpt: treating 5 bands with npw= 188 for ikpt= 19
4044
P newkpt: treating 5 bands with npw= 182 for ikpt= 20
4045
P newkpt: treating 5 bands with npw= 184 for ikpt= 21
4046
P newkpt: treating 5 bands with npw= 187 for ikpt= 22
4047
P newkpt: treating 5 bands with npw= 187 for ikpt= 23
4048
P newkpt: treating 5 bands with npw= 184 for ikpt= 24
4049
P newkpt: treating 5 bands with npw= 187 for ikpt= 25
4050
P newkpt: treating 5 bands with npw= 183 for ikpt= 26
4051
P newkpt: treating 5 bands with npw= 184 for ikpt= 27
4052
P newkpt: treating 5 bands with npw= 186 for ikpt= 28
4053
P newkpt: treating 5 bands with npw= 187 for ikpt= 29
4054
P newkpt: treating 5 bands with npw= 187 for ikpt= 30
4055
P newkpt: treating 5 bands with npw= 190 for ikpt= 31
4056
P newkpt: treating 5 bands with npw= 190 for ikpt= 32
4057
P newkpt: treating 5 bands with npw= 190 for ikpt= 33
4058
P newkpt: treating 5 bands with npw= 186 for ikpt= 34
4059
P newkpt: treating 5 bands with npw= 190 for ikpt= 35
4060
P newkpt: treating 5 bands with npw= 186 for ikpt= 36
4061
P newkpt: treating 5 bands with npw= 190 for ikpt= 37
4062
P newkpt: treating 5 bands with npw= 190 for ikpt= 38
4063
P newkpt: treating 5 bands with npw= 183 for ikpt= 39
4064
P newkpt: treating 5 bands with npw= 187 for ikpt= 40
4065
P newkpt: treating 5 bands with npw= 190 for ikpt= 41
4066
P newkpt: treating 5 bands with npw= 190 for ikpt= 42
4067
P newkpt: treating 5 bands with npw= 187 for ikpt= 43
4068
P newkpt: treating 5 bands with npw= 187 for ikpt= 44
4069
P newkpt: treating 5 bands with npw= 186 for ikpt= 45
4070
P newkpt: treating 5 bands with npw= 186 for ikpt= 46
4071
P newkpt: treating 5 bands with npw= 178 for ikpt= 47
4072
P newkpt: treating 5 bands with npw= 186 for ikpt= 48
4073
P newkpt: treating 5 bands with npw= 185 for ikpt= 49
4074
P newkpt: treating 5 bands with npw= 186 for ikpt= 50
4075
newkpt: prtvol=0 or 1, do not print more k-points.
4076
4077
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
4078
4079
================================================================================
4080
4081
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
4082
ETOT 1 -10.129480944975 -1.013E+01 1.758E-02 3.253E+00 7.038E-04 7.038E-04
4083
ETOT 2 -10.136655032201 -7.174E-03 8.005E-05 1.098E-01 2.846E-04 9.884E-04
4084
ETOT 3 -10.136851424498 -1.964E-04 2.122E-05 1.159E-02 1.343E-05 9.750E-04
4085
ETOT 4 -10.136868337492 -1.691E-05 8.228E-07 6.794E-04 6.462E-09 9.750E-04
4086
ETOT 5 -10.136866387173 1.950E-06 5.114E-08 2.670E-03 1.068E-06 9.760E-04
4087
ETOT 6 -10.136868695060 -2.308E-06 7.478E-08 5.768E-04 1.129E-06 9.749E-04
4088
ETOT 7 -10.136869192822 -4.978E-07 5.851E-08 1.597E-05 6.407E-07 9.743E-04
4089
ETOT 8 -10.136869208966 -1.614E-08 8.870E-10 1.597E-06 7.902E-08 9.743E-04
4090
ETOT 9 -10.136869210236 -1.270E-09 2.504E-10 2.109E-08 5.857E-11 9.743E-04
4091
ETOT 10 -10.136869210249 -1.234E-11 6.561E-12 3.820E-09 1.414E-09 9.743E-04
4092
ETOT 11 -10.136869210249 -3.713E-13 1.349E-12 2.545E-09 3.674E-10 9.743E-04
4093
ETOT 12 -10.136869210251 -1.988E-12 1.252E-13 3.309E-10 2.944E-10 9.743E-04
4094
ETOT 13 -10.136869210251 -2.043E-13 3.099E-14 7.768E-13 1.028E-10 9.743E-04
4095
ETOT 14 -10.136869210251 1.243E-14 1.117E-15 4.836E-14 2.294E-12 9.743E-04
4096
4097
At SCF step 14, etot is converged :
4098
for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-12
4099
4100
Cartesian components of stress tensor (hartree/bohr^3)
4101
sigma(1 1)= 1.43981947E-09 sigma(3 2)= -5.27012910E-06
4102
sigma(2 2)= -4.09291521E-08 sigma(3 1)= 0.00000000E+00
4103
sigma(3 3)= -4.09291521E-08 sigma(2 1)= 0.00000000E+00
4104
4105
================================================================================
4106
4107
----iterations are completed or convergence reached----
4108
4109
Mean square residual over all n,k,spin= 1.4639E-17; max= 1.1172E-15
4110
-0.0833 -0.1667 0.0000 1 1.11723E-15 kpt; spin; max resid(k); each band:
4111
1.26E-17 6.10E-18 4.33E-20 1.75E-18 1.12E-15
4112
-0.1667 -0.0833 0.0000 1 7.71404E-16 kpt; spin; max resid(k); each band:
4113
1.26E-17 6.09E-18 3.97E-20 1.82E-18 7.71E-16
4114
-0.0833 -0.3333 0.0000 1 1.22041E-17 kpt; spin; max resid(k); each band:
4115
8.43E-18 3.25E-18 1.66E-18 1.18E-18 1.22E-17
4116
-0.1667 -0.2500 0.0000 1 4.92090E-17 kpt; spin; max resid(k); each band:
4117
5.27E-18 4.64E-18 1.48E-18 4.76E-20 4.92E-17
4118
-0.0833 -0.2500 0.0833 1 1.67410E-16 kpt; spin; max resid(k); each band:
4119
7.49E-18 4.23E-18 2.37E-18 1.17E-18 1.67E-16
4120
-0.2500 -0.1667 0.0000 1 4.91285E-17 kpt; spin; max resid(k); each band:
4121
5.26E-18 4.62E-18 1.44E-18 1.34E-19 4.91E-17
4122
-0.3333 -0.0833 0.0000 1 1.23295E-17 kpt; spin; max resid(k); each band:
4123
8.39E-18 3.25E-18 3.02E-19 2.55E-18 1.23E-17
4124
-0.2500 -0.0833 0.0833 1 2.35396E-16 kpt; spin; max resid(k); each band:
4125
7.43E-18 4.24E-18 2.42E-18 1.16E-18 2.35E-16
4126
-0.1667 -0.0833 0.1667 1 2.08169E-16 kpt; spin; max resid(k); each band:
4127
7.46E-18 4.24E-18 2.38E-18 1.12E-18 2.08E-16
4128
-0.0833 0.5000 0.0000 1 8.21531E-18 kpt; spin; max resid(k); each band:
4129
6.32E-18 1.04E-18 2.50E-18 2.88E-20 8.22E-18
4130
-0.1667 -0.4167 0.0000 1 1.21893E-17 kpt; spin; max resid(k); each band:
4131
5.52E-18 2.64E-18 3.48E-18 1.72E-20 1.22E-17
4132
-0.0833 -0.4167 0.0833 1 1.66841E-17 kpt; spin; max resid(k); each band:
4133
6.11E-18 1.66E-18 3.39E-18 7.25E-19 1.67E-17
4134
-0.2500 -0.3333 0.0000 1 9.57355E-18 kpt; spin; max resid(k); each band:
4135
4.92E-18 4.10E-18 1.71E-18 2.86E-19 9.57E-18
4136
-0.1667 -0.3333 0.0833 1 3.01852E-17 kpt; spin; max resid(k); each band:
4137
5.03E-18 3.49E-18 2.58E-18 1.55E-18 3.02E-17
4138
-0.0833 -0.3333 0.1667 1 9.31917E-17 kpt; spin; max resid(k); each band:
4139
4.53E-18 2.54E-18 4.03E-18 2.01E-18 9.32E-17
4140
-0.3333 -0.2500 0.0000 1 9.73130E-18 kpt; spin; max resid(k); each band:
4141
4.91E-18 4.08E-18 1.74E-18 2.87E-19 9.73E-18
4142
-0.4167 -0.1667 0.0000 1 1.22733E-17 kpt; spin; max resid(k); each band:
4143
5.47E-18 2.62E-18 3.51E-18 1.94E-20 1.23E-17
4144
-0.3333 -0.1667 0.0833 1 3.07804E-17 kpt; spin; max resid(k); each band:
4145
5.01E-18 3.49E-18 2.60E-18 1.55E-18 3.08E-17
4146
-0.2500 -0.1667 0.1667 1 2.97769E-17 kpt; spin; max resid(k); each band:
4147
5.04E-18 3.51E-18 2.53E-18 1.55E-18 2.98E-17
4148
0.5000 -0.0833 0.0000 1 8.19911E-18 kpt; spin; max resid(k); each band:
4149
6.24E-18 1.00E-18 2.50E-18 3.27E-20 8.20E-18
4150
-0.4167 -0.0833 0.0833 1 1.71288E-17 kpt; spin; max resid(k); each band:
4151
6.00E-18 1.64E-18 3.46E-18 6.56E-19 1.71E-17
4152
-0.3333 -0.0833 0.1667 1 9.26442E-17 kpt; spin; max resid(k); each band:
4153
4.41E-18 2.53E-18 4.04E-18 1.87E-18 9.26E-17
4154
-0.2500 -0.0833 0.2500 1 1.00742E-16 kpt; spin; max resid(k); each band:
4155
4.46E-18 2.55E-18 3.99E-18 1.87E-18 1.01E-16
4156
-0.1667 -0.0833 0.3333 1 1.62259E-17 kpt; spin; max resid(k); each band:
4157
6.05E-18 1.66E-18 3.40E-18 6.78E-19 1.62E-17
4158
-0.0833 0.3333 0.0000 1 8.46774E-18 kpt; spin; max resid(k); each band:
4159
7.77E-18 2.55E-18 2.14E-18 2.70E-20 8.47E-18
4160
-0.1667 0.4167 0.0000 1 1.00822E-17 kpt; spin; max resid(k); each band:
4161
4.30E-18 1.20E-18 3.37E-18 1.90E-20 1.01E-17
4162
-0.0833 0.4167 0.0833 1 1.66424E-17 kpt; spin; max resid(k); each band:
4163
6.12E-18 1.68E-18 3.45E-18 7.14E-19 1.66E-17
4164
-0.2500 0.5000 0.0000 1 6.88221E-18 kpt; spin; max resid(k); each band:
4165
3.58E-18 1.80E-18 3.23E-18 3.09E-19 6.88E-18
4166
-0.1667 0.5000 0.0833 1 2.46046E-17 kpt; spin; max resid(k); each band:
4167
3.21E-18 1.17E-18 3.75E-18 1.62E-18 2.46E-17
4168
-0.0833 0.5000 0.1667 1 2.41765E-17 kpt; spin; max resid(k); each band:
4169
3.31E-18 1.19E-18 3.77E-18 1.72E-18 2.42E-17
4170
-0.3333 -0.4167 0.0000 1 7.95642E-18 kpt; spin; max resid(k); each band:
4171
4.26E-18 2.57E-18 1.84E-18 2.74E-19 7.96E-18
4172
-0.2500 -0.4167 0.0833 1 1.31285E-17 kpt; spin; max resid(k); each band:
4173
3.87E-18 2.33E-18 2.90E-18 2.09E-18 1.31E-17
4174
-0.1667 -0.4167 0.1667 1 2.67195E-16 kpt; spin; max resid(k); each band:
4175
2.17E-18 1.49E-18 4.99E-18 5.73E-18 2.67E-16
4176
-0.0833 -0.4167 0.2500 1 8.67843E-18 kpt; spin; max resid(k); each band:
4177
2.21E-18 8.02E-19 3.87E-18 2.16E-18 8.68E-18
4178
-0.4167 -0.3333 0.0000 1 8.01934E-18 kpt; spin; max resid(k); each band:
4179
4.24E-18 2.56E-18 1.86E-18 2.74E-19 8.02E-18
4180
0.5000 -0.2500 0.0000 1 6.89889E-18 kpt; spin; max resid(k); each band:
4181
3.54E-18 1.76E-18 3.26E-18 3.11E-19 6.90E-18
4182
-0.4167 -0.2500 0.0833 1 1.31962E-17 kpt; spin; max resid(k); each band:
4183
3.85E-18 2.32E-18 2.92E-18 2.08E-18 1.32E-17
4184
-0.3333 -0.2500 0.1667 1 1.30751E-17 kpt; spin; max resid(k); each band:
4185
3.87E-18 2.34E-18 2.86E-18 2.09E-18 1.31E-17
4186
0.4167 -0.1667 0.0000 1 1.00932E-17 kpt; spin; max resid(k); each band:
4187
4.24E-18 1.17E-18 3.36E-18 2.08E-20 1.01E-17
4188
0.5000 -0.1667 0.0833 1 2.47813E-17 kpt; spin; max resid(k); each band:
4189
3.16E-18 1.13E-18 3.78E-18 1.56E-18 2.48E-17
4190
-0.4167 -0.1667 0.1667 1 2.63818E-16 kpt; spin; max resid(k); each band:
4191
2.16E-18 1.49E-18 5.00E-18 5.56E-18 2.64E-16
4192
-0.3333 -0.1667 0.2500 1 2.55952E-16 kpt; spin; max resid(k); each band:
4193
2.21E-18 1.51E-18 4.89E-18 5.60E-18 2.56E-16
4194
-0.2500 -0.1667 0.3333 1 2.40315E-17 kpt; spin; max resid(k); each band:
4195
3.22E-18 1.17E-18 3.70E-18 1.59E-18 2.40E-17
4196
0.3333 -0.0833 0.0000 1 8.44168E-18 kpt; spin; max resid(k); each band:
4197
7.72E-18 2.55E-18 2.13E-18 2.89E-20 8.44E-18
4198
-0.4167 -0.0833 0.2500 1 8.49271E-18 kpt; spin; max resid(k); each band:
4199
2.08E-18 7.58E-19 3.87E-18 1.98E-18 8.49E-18
4200
-0.3333 -0.0833 0.3333 1 8.47970E-18 kpt; spin; max resid(k); each band:
4201
2.10E-18 7.84E-19 3.84E-18 1.99E-18 8.48E-18
4202
-0.0833 0.1667 0.0000 1 1.81204E-17 kpt; spin; max resid(k); each band:
4203
1.11E-17 4.74E-18 1.25E-18 2.16E-20 1.81E-17
4204
-0.1667 0.2500 0.0000 1 9.57865E-18 kpt; spin; max resid(k); each band:
4205
7.04E-18 3.47E-18 2.65E-18 1.79E-20 9.58E-18
4206
-0.0833 0.2500 0.0833 1 1.86430E-16 kpt; spin; max resid(k); each band:
4207
7.50E-18 4.22E-18 2.48E-18 1.16E-18 1.86E-16
4208
-0.2500 0.3333 0.0000 1 6.36889E-18 kpt; spin; max resid(k); each band:
4209
3.22E-18 1.63E-18 3.69E-18 1.45E-20 6.37E-18
4210
outwf : prtvol=0 or 1, do not print more k-points.
4211
4212
reduced coordinates (array xred) for 2 atoms
4213
-0.000939892224 0.000939892224 0.000939892224
4214
0.250000000001 0.249999999999 0.249999999999
4215
rms dE/dt= 4.2321E-03; max dE/dt= 5.1832E-03; dE/dt below (all hartree)
4216
1 0.000000000000 0.005183232867 0.005183232867
4217
2 0.000000000000 -0.005183233748 -0.005183233748
4218
4219
cartesian coordinates (angstrom) at end:
4220
1 0.00529177210800 0.00000000000000 0.00000000000000
4221
2 1.40754758211803 1.40754758212239 1.40754758212239
4222
4223
cartesian forces (hartree/bohr) at end:
4224
1 -0.00097433613597 0.00000000000000 0.00000000000000
4225
2 0.00097433613597 0.00000000000000 0.00000000000000
4226
frms,max,avg= 5.6253323E-04 9.7433614E-04 8.279E-11 0.000E+00 0.000E+00 h/b
4227
4228
cartesian forces (eV/Angstrom) at end:
4229
1 -0.05010237532354 0.00000000000000 0.00000000000000
4230
2 0.05010237532354 0.00000000000000 0.00000000000000
4231
frms,max,avg= 2.8926620E-02 5.0102375E-02 4.257E-09 0.000E+00 0.000E+00 e/A
4232
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
4233
= 5.630190328490 5.630190328490 5.630190328490 angstroms
4234
Fermi (or HOMO) energy (hartree) = 0.08208 Average Vxc (hartree)= -0.34400
4235
Eigenvalues (hartree) for nkpt= 126 k points:
4236
kpt# 1, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
4237
-0.34709 0.01790 0.06565 0.06914 0.20094
4238
kpt# 2, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
4239
-0.34708 0.01734 0.06561 0.06984 0.20110
4240
kpt# 3, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
4241
-0.32330 -0.07022 0.05038 0.05091 0.18449
4242
kpt# 4, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
4243
-0.33402 -0.02199 0.04359 0.04470 0.19100
4244
kpt# 5, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
4245
-0.32831 -0.04537 0.02617 0.05949 0.20897
4246
kpt# 6, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
4247
-0.33399 -0.02245 0.04413 0.04468 0.19101
4248
kpt# 7, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
4249
-0.32323 -0.07078 0.05049 0.05133 0.18475
4250
kpt# 8, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
4251
-0.32826 -0.04592 0.02636 0.05990 0.20921
4252
kpt# 9, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
4253
-0.32829 -0.04558 0.02595 0.06001 0.20879
4254
kpt# 10, nband= 5, wtk= 0.00926, kpt= -0.0833 0.5000 0.0000 (reduced coord)
4255
-0.30179 -0.12050 0.03535 0.04867 0.17420
4256
kpt# 11, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
4257
-0.30858 -0.09124 0.01546 0.03529 0.18670
4258
kpt# 12, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
4259
-0.30304 -0.10779 0.01139 0.04332 0.19722
4260
kpt# 13, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
4261
-0.31629 -0.05994 0.01957 0.02588 0.16738
4262
kpt# 14, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
4263
-0.31192 -0.07336 0.00391 0.03261 0.19363
4264
kpt# 15, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
4265
-0.30419 -0.08950 -0.01738 0.04066 0.21620
4266
kpt# 16, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
4267
-0.31626 -0.06028 0.01998 0.02585 0.16733
4268
kpt# 17, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
4269
-0.30849 -0.09183 0.01607 0.03521 0.18675
4270
kpt# 18, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
4271
-0.31186 -0.07388 0.00420 0.03285 0.19361
4272
kpt# 19, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
4273
-0.31189 -0.07355 0.00369 0.03307 0.19349
4274
kpt# 20, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
4275
-0.30165 -0.12108 0.03588 0.04853 0.17445
4276
kpt# 21, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
4277
-0.30292 -0.10838 0.01171 0.04347 0.19748
4278
kpt# 22, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
4279
-0.30410 -0.09005 -0.01721 0.04100 0.21662
4280
kpt# 23, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
4281
-0.30414 -0.08973 -0.01759 0.04113 0.21642
4282
kpt# 24, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
4283
-0.30302 -0.10784 0.01094 0.04389 0.19711
4284
kpt# 25, nband= 5, wtk= 0.00926, kpt= -0.0833 0.3333 0.0000 (reduced coord)
4285
-0.31418 -0.09351 0.03388 0.05977 0.18007
4286
kpt# 26, nband= 5, wtk= 0.00926, kpt= -0.1667 0.4167 0.0000 (reduced coord)
4287
-0.29720 -0.11496 -0.00264 0.04244 0.19010
4288
kpt# 27, nband= 5, wtk= 0.00926, kpt= -0.0833 0.4167 0.0833 (reduced coord)
4289
-0.30302 -0.10788 0.01131 0.04352 0.19715
4290
kpt# 28, nband= 5, wtk= 0.00926, kpt= -0.2500 0.5000 0.0000 (reduced coord)
4291
-0.29388 -0.10363 -0.01919 0.02362 0.17004
4292
kpt# 29, nband= 5, wtk= 0.00926, kpt= -0.1667 0.5000 0.0833 (reduced coord)
4293
-0.29287 -0.11084 -0.01783 0.02601 0.19726
4294
kpt# 30, nband= 5, wtk= 0.00926, kpt= -0.0833 0.5000 0.1667 (reduced coord)
4295
-0.29287 -0.11089 -0.01763 0.02587 0.19685
4296
kpt# 31, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
4297
-0.29726 -0.09269 0.00210 0.01233 0.14834
4298
kpt# 32, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
4299
-0.29488 -0.09588 -0.01459 0.01077 0.17491
4300
kpt# 33, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
4301
-0.29100 -0.10106 -0.03156 0.01108 0.22108
4302
kpt# 34, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
4303
-0.28702 -0.10525 -0.04280 0.01717 0.18883
4304
kpt# 35, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
4305
-0.29723 -0.09290 0.00234 0.01231 0.14829
4306
kpt# 36, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
4307
-0.29379 -0.10418 -0.01866 0.02357 0.17002
4308
kpt# 37, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.2500 0.0833 (reduced coord)
4309
-0.29483 -0.09628 -0.01427 0.01084 0.17485
4310
kpt# 38, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.2500 0.1667 (reduced coord)
4311
-0.29486 -0.09602 -0.01473 0.01109 0.17482
4312
kpt# 39, nband= 5, wtk= 0.00926, kpt= 0.4167 -0.1667 0.0000 (reduced coord)
4313
-0.29709 -0.11550 -0.00216 0.04234 0.19015
4314
kpt# 40, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.1667 0.0833 (reduced coord)
4315
-0.29277 -0.11140 -0.01737 0.02600 0.19727
4316
kpt# 41, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.1667 0.1667 (reduced coord)
4317
-0.29092 -0.10153 -0.03135 0.01129 0.22111
4318
kpt# 42, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.1667 0.2500 (reduced coord)
4319
-0.29095 -0.10124 -0.03181 0.01151 0.22105
4320
kpt# 43, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.3333 (reduced coord)
4321
-0.29286 -0.11086 -0.01812 0.02635 0.19716
4322
kpt# 44, nband= 5, wtk= 0.00926, kpt= 0.3333 -0.0833 0.0000 (reduced coord)
4323
-0.31410 -0.09399 0.03434 0.05964 0.18034
4324
kpt# 45, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.0833 0.2500 (reduced coord)
4325
-0.28693 -0.10567 -0.04274 0.01745 0.18921
4326
kpt# 46, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.3333 (reduced coord)
4327
-0.28697 -0.10536 -0.04310 0.01756 0.18920
4328
kpt# 47, nband= 5, wtk= 0.00926, kpt= -0.0833 0.1667 0.0000 (reduced coord)
4329
-0.34058 -0.01355 0.04936 0.07685 0.19647
4330
kpt# 48, nband= 5, wtk= 0.00926, kpt= -0.1667 0.2500 0.0000 (reduced coord)
4331
-0.31772 -0.07050 0.00281 0.06186 0.20868
4332
kpt# 49, nband= 5, wtk= 0.00926, kpt= -0.0833 0.2500 0.0833 (reduced coord)
4333
-0.32828 -0.04564 0.02609 0.05994 0.20883
4334
kpt# 50, nband= 5, wtk= 0.00926, kpt= -0.2500 0.3333 0.0000 (reduced coord)
4335
-0.29497 -0.10104 -0.03496 0.03872 0.18747
4336
prteigrs : prtvol=0 or 1, do not print more k-points.
4337
4338
4339
,Min el dens= 2.7751E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
4340
, next min= 3.0192E-03 el/bohr^3 at reduced coord. 0.6875 0.8125 0.7500
4341
,Max el dens= 9.2882E-02 el/bohr^3 at reduced coord. 0.5000 0.1875 0.1875
4342
, next max= 9.2882E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.1875
4343
4344
--------------------------------------------------------------------------------
4345
Components of total free energy (in Hartree) :
4346
4347
Kinetic energy = 2.94469452199559E+00
4348
Hartree energy = 8.04686803372945E-01
4349
XC energy =-4.34458546827204E+00
4350
Ewald energy =-8.45635919729111E+00
4351
PspCore energy = 7.28732306533539E-01
4352
Loc. psp. energy=-2.41953232312386E+00
4353
NL psp energy= 6.05494146533842E-01
4354
>>>>>>>>> Etotal=-1.01368692102511E+01
4355
4356
Other information on the energy :
4357
Total energy(eV)=-2.75838245706354E+02 ; Band energy (Ha)= -7.1631670790E-01
4358
--------------------------------------------------------------------------------
4359
4360
Cartesian components of stress tensor (hartree/bohr^3)
4361
sigma(1 1)= 1.43981947E-09 sigma(3 2)= -5.27012910E-06
4362
sigma(2 2)= -4.09291521E-08 sigma(3 1)= 0.00000000E+00
4363
sigma(3 3)= -4.09291521E-08 sigma(2 1)= 0.00000000E+00
4364
4365
-Cartesian components of stress tensor (GPa) [Pressure= 7.8866E-04 GPa]
4366
- sigma(1 1)= 4.23609458E-05 sigma(3 2)= -1.55052531E-01
4367
- sigma(2 2)= -1.20417707E-03 sigma(3 1)= 0.00000000E+00
4368
- sigma(3 3)= -1.20417707E-03 sigma(2 1)= 0.00000000E+00
4369
4370
================================================================================
4371
== DATASET 22 ==================================================================
4372
4373
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
4374
4375
mkfilename : getden/=0, take file _DEN from output of DATASET 21.
4376
4377
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
4378
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
4379
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
4380
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
4381
Unit cell volume ucvol= 3.0109659E+02 bohr^3
4382
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
4383
4384
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
4385
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
4386
--------------------------------------------------------------------------------
4387
4388
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS21_WFK
4389
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
4390
- newkpt: read input wf with ikpt,npw= 2 174, make ikpt,npw= 2 174
4391
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 3 174
4392
- newkpt: read input wf with ikpt,npw= 3 186, make ikpt,npw= 4 186
4393
- newkpt: read input wf with ikpt,npw= 4 180, make ikpt,npw= 5 180
4394
- newkpt: read input wf with ikpt,npw= 5 185, make ikpt,npw= 6 185
4395
- newkpt: read input wf with ikpt,npw= 6 180, make ikpt,npw= 7 180
4396
- newkpt: read input wf with ikpt,npw= 4 180, make ikpt,npw= 8 180
4397
- newkpt: read input wf with ikpt,npw= 5 185, make ikpt,npw= 9 185
4398
- newkpt: read input wf with ikpt,npw= 7 186, make ikpt,npw= 10 186
4399
- newkpt: read input wf with ikpt,npw= 8 185, make ikpt,npw= 11 185
4400
- newkpt: read input wf with ikpt,npw= 9 185, make ikpt,npw= 12 185
4401
- newkpt: read input wf with ikpt,npw= 3 186, make ikpt,npw= 13 186
4402
- newkpt: read input wf with ikpt,npw= 10 182, make ikpt,npw= 14 182
4403
- newkpt: read input wf with ikpt,npw= 11 185, make ikpt,npw= 15 185
4404
- newkpt: read input wf with ikpt,npw= 12 184, make ikpt,npw= 16 184
4405
- newkpt: read input wf with ikpt,npw= 13 186, make ikpt,npw= 17 186
4406
- newkpt: read input wf with ikpt,npw= 14 188, make ikpt,npw= 18 188
4407
- newkpt: read input wf with ikpt,npw= 15 187, make ikpt,npw= 19 187
4408
- newkpt: read input wf with ikpt,npw= 16 186, make ikpt,npw= 20 186
4409
- newkpt: read input wf with ikpt,npw= 13 186, make ikpt,npw= 21 186
4410
- newkpt: read input wf with ikpt,npw= 14 188, make ikpt,npw= 22 188
4411
- newkpt: read input wf with ikpt,npw= 15 187, make ikpt,npw= 23 187
4412
- newkpt: read input wf with ikpt,npw= 17 185, make ikpt,npw= 24 185
4413
- newkpt: read input wf with ikpt,npw= 18 188, make ikpt,npw= 25 188
4414
- newkpt: read input wf with ikpt,npw= 19 188, make ikpt,npw= 26 188
4415
- newkpt: read input wf with ikpt,npw= 11 185, make ikpt,npw= 27 185
4416
- newkpt: read input wf with ikpt,npw= 12 184, make ikpt,npw= 28 184
4417
- newkpt: read input wf with ikpt,npw= 20 182, make ikpt,npw= 29 182
4418
- newkpt: read input wf with ikpt,npw= 21 184, make ikpt,npw= 30 184
4419
- newkpt: read input wf with ikpt,npw= 22 187, make ikpt,npw= 31 187
4420
- newkpt: read input wf with ikpt,npw= 23 187, make ikpt,npw= 32 187
4421
- newkpt: read input wf with ikpt,npw= 24 184, make ikpt,npw= 33 184
4422
- newkpt: read input wf with ikpt,npw= 10 182, make ikpt,npw= 34 182
4423
- newkpt: read input wf with ikpt,npw= 25 187, make ikpt,npw= 35 187
4424
- newkpt: read input wf with ikpt,npw= 26 183, make ikpt,npw= 36 183
4425
- newkpt: read input wf with ikpt,npw= 27 184, make ikpt,npw= 37 184
4426
- newkpt: read input wf with ikpt,npw= 28 186, make ikpt,npw= 38 186
4427
- newkpt: read input wf with ikpt,npw= 29 187, make ikpt,npw= 39 187
4428
- newkpt: read input wf with ikpt,npw= 30 187, make ikpt,npw= 40 187
4429
- newkpt: read input wf with ikpt,npw= 31 190, make ikpt,npw= 41 190
4430
- newkpt: read input wf with ikpt,npw= 32 190, make ikpt,npw= 42 190
4431
- newkpt: read input wf with ikpt,npw= 33 190, make ikpt,npw= 43 190
4432
- newkpt: read input wf with ikpt,npw= 34 186, make ikpt,npw= 44 186
4433
- newkpt: read input wf with ikpt,npw= 35 190, make ikpt,npw= 45 190
4434
- newkpt: read input wf with ikpt,npw= 31 190, make ikpt,npw= 46 190
4435
- newkpt: read input wf with ikpt,npw= 32 190, make ikpt,npw= 47 190
4436
- newkpt: read input wf with ikpt,npw= 33 190, make ikpt,npw= 48 190
4437
- newkpt: read input wf with ikpt,npw= 34 186, make ikpt,npw= 49 186
4438
- newkpt: read input wf with ikpt,npw= 36 186, make ikpt,npw= 50 186
4439
- newkpt : prtvol=0 or 1, do not print more k-points.
4440
4441
4442
================================================================================
4443
Non-SCF case, kpt 1 ( -0.08333 -0.16667 0.00000), residuals and eigenvalues=
4444
7.46E-23 6.19E-23 2.09E-23 9.15E-24
4445
-3.4709E-01 1.7902E-02 6.5648E-02 6.9144E-02
4446
Non-SCF case, kpt 2 ( -0.16667 -0.08333 0.00000), residuals and eigenvalues=
4447
7.43E-23 6.06E-23 1.68E-23 9.44E-24
4448
-3.4708E-01 1.7342E-02 6.5611E-02 6.9838E-02
4449
Non-SCF case, kpt 3 ( -0.08333 -0.08333 0.08333), residuals and eigenvalues=
4450
7.46E-23 6.18E-23 2.09E-23 9.15E-24
4451
-3.4709E-01 1.7902E-02 6.5648E-02 6.9144E-02
4452
Non-SCF case, kpt 4 ( -0.08333 -0.33333 0.00000), residuals and eigenvalues=
4453
8.22E-23 7.94E-23 7.67E-23 6.49E-23
4454
-3.2330E-01 -7.0217E-02 5.0380E-02 5.0912E-02
4455
Non-SCF case, kpt 5 ( -0.16667 -0.25000 0.00000), residuals and eigenvalues=
4456
9.77E-23 2.69E-23 6.43E-23 1.09E-23
4457
-3.3402E-01 -2.1993E-02 4.3589E-02 4.4699E-02
4458
Non-SCF case, kpt 6 ( -0.08333 -0.25000 0.08333), residuals and eigenvalues=
4459
8.31E-23 4.15E-23 3.86E-23 5.73E-23
4460
-3.2831E-01 -4.5370E-02 2.6169E-02 5.9487E-02
4461
Non-SCF case, kpt 7 ( -0.25000 -0.16667 0.00000), residuals and eigenvalues=
4462
9.72E-23 2.67E-23 6.51E-23 2.10E-23
4463
-3.3399E-01 -2.2450E-02 4.4129E-02 4.4682E-02
4464
Non-SCF case, kpt 8 ( -0.16667 -0.16667 0.08333), residuals and eigenvalues=
4465
9.77E-23 2.68E-23 6.41E-23 1.08E-23
4466
-3.3402E-01 -2.1993E-02 4.3589E-02 4.4699E-02
4467
Non-SCF case, kpt 9 ( -0.08333 -0.16667 0.16667), residuals and eigenvalues=
4468
8.32E-23 4.15E-23 3.87E-23 5.65E-23
4469
-3.2831E-01 -4.5370E-02 2.6169E-02 5.9487E-02
4470
Non-SCF case, kpt 10 ( -0.33333 -0.08333 0.00000), residuals and eigenvalues=
4471
8.09E-23 7.84E-23 5.73E-23 8.96E-23
4472
-3.2323E-01 -7.0776E-02 5.0489E-02 5.1331E-02
4473
Non-SCF case, kpt 11 ( -0.25000 -0.08333 0.08333), residuals and eigenvalues=
4474
8.14E-23 4.15E-23 4.27E-23 5.20E-23
4475
-3.2826E-01 -4.5921E-02 2.6364E-02 5.9901E-02
4476
Non-SCF case, kpt 12 ( -0.16667 -0.08333 0.16667), residuals and eigenvalues=
4477
8.19E-23 4.18E-23 4.43E-23 5.28E-23
4478
-3.2829E-01 -4.5579E-02 2.5947E-02 6.0010E-02
4479
Non-SCF case, kpt 13 ( -0.08333 -0.08333 0.25000), residuals and eigenvalues=
4480
8.23E-23 7.96E-23 7.66E-23 6.47E-23
4481
-3.2330E-01 -7.0217E-02 5.0380E-02 5.0912E-02
4482
Non-SCF case, kpt 14 ( -0.08333 0.50000 0.00000), residuals and eigenvalues=
4483
6.53E-23 3.71E-24 4.91E-23 2.22E-23
4484
-3.0179E-01 -1.2050E-01 3.5352E-02 4.8670E-02
4485
Non-SCF case, kpt 15 ( -0.16667 -0.41667 0.00000), residuals and eigenvalues=
4486
8.58E-23 7.71E-23 4.50E-23 8.51E-23
4487
-3.0858E-01 -9.1237E-02 1.5456E-02 3.5295E-02
4488
Non-SCF case, kpt 16 ( -0.08333 -0.41667 0.08333), residuals and eigenvalues=
4489
7.98E-23 9.33E-23 5.09E-23 3.91E-23
4490
-3.0304E-01 -1.0779E-01 1.1395E-02 4.3324E-02
4491
Non-SCF case, kpt 17 ( -0.25000 -0.33333 0.00000), residuals and eigenvalues=
4492
7.87E-24 3.52E-23 4.65E-23 6.31E-23
4493
-3.1629E-01 -5.9945E-02 1.9568E-02 2.5877E-02
4494
Non-SCF case, kpt 18 ( -0.16667 -0.33333 0.08333), residuals and eigenvalues=
4495
8.49E-23 4.26E-23 1.91E-23 3.54E-23
4496
-3.1192E-01 -7.3362E-02 3.9065E-03 3.2605E-02
4497
Non-SCF case, kpt 19 ( -0.08333 -0.33333 0.16667), residuals and eigenvalues=
4498
8.03E-23 5.83E-23 1.36E-23 5.10E-23
4499
-3.0419E-01 -8.9499E-02 -1.7384E-02 4.0656E-02
4500
Non-SCF case, kpt 20 ( -0.33333 -0.25000 0.00000), residuals and eigenvalues=
4501
7.70E-24 3.51E-23 4.69E-23 6.47E-23
4502
-3.1626E-01 -6.0283E-02 1.9976E-02 2.5852E-02
4503
Non-SCF case, kpt 21 ( -0.25000 -0.25000 0.08333), residuals and eigenvalues=
4504
7.86E-24 3.52E-23 4.63E-23 6.29E-23
4505
-3.1629E-01 -5.9945E-02 1.9568E-02 2.5877E-02
4506
Non-SCF case, kpt 22 ( -0.16667 -0.25000 0.16667), residuals and eigenvalues=
4507
8.49E-23 4.26E-23 1.91E-23 3.58E-23
4508
-3.1192E-01 -7.3362E-02 3.9065E-03 3.2605E-02
4509
Non-SCF case, kpt 23 ( -0.08333 -0.25000 0.25000), residuals and eigenvalues=
4510
8.06E-23 5.83E-23 1.37E-23 5.10E-23
4511
-3.0419E-01 -8.9499E-02 -1.7384E-02 4.0656E-02
4512
Non-SCF case, kpt 24 ( -0.41667 -0.16667 0.00000), residuals and eigenvalues=
4513
8.42E-23 7.66E-23 4.49E-23 7.95E-23
4514
-3.0849E-01 -9.1829E-02 1.6072E-02 3.5213E-02
4515
Non-SCF case, kpt 25 ( -0.33333 -0.16667 0.08333), residuals and eigenvalues=
4516
8.24E-23 4.25E-23 1.94E-23 3.64E-23
4517
-3.1186E-01 -7.3882E-02 4.2016E-03 3.2849E-02
4518
Non-SCF case, kpt 26 ( -0.25000 -0.16667 0.16667), residuals and eigenvalues=
4519
8.31E-23 4.26E-23 1.95E-23 3.51E-23
4520
-3.1189E-01 -7.3553E-02 3.6864E-03 3.3072E-02
4521
Non-SCF case, kpt 27 ( -0.16667 -0.16667 0.25000), residuals and eigenvalues=
4522
8.58E-23 7.73E-23 4.48E-23 8.48E-23
4523
-3.0858E-01 -9.1237E-02 1.5456E-02 3.5295E-02
4524
Non-SCF case, kpt 28 ( -0.08333 -0.16667 0.33333), residuals and eigenvalues=
4525
7.98E-23 9.34E-23 5.10E-23 3.89E-23
4526
-3.0304E-01 -1.0779E-01 1.1395E-02 4.3324E-02
4527
Non-SCF case, kpt 29 ( 0.50000 -0.08333 0.00000), residuals and eigenvalues=
4528
6.43E-23 3.68E-24 4.97E-23 1.82E-23
4529
-3.0165E-01 -1.2108E-01 3.5880E-02 4.8525E-02
4530
Non-SCF case, kpt 30 ( -0.41667 -0.08333 0.08333), residuals and eigenvalues=
4531
7.70E-23 9.33E-23 5.08E-23 3.34E-23
4532
-3.0292E-01 -1.0838E-01 1.1712E-02 4.3473E-02
4533
Non-SCF case, kpt 31 ( -0.33333 -0.08333 0.16667), residuals and eigenvalues=
4534
7.46E-23 5.83E-23 1.49E-23 4.77E-23
4535
-3.0410E-01 -9.0050E-02 -1.7207E-02 4.0998E-02
4536
Non-SCF case, kpt 32 ( -0.25000 -0.08333 0.25000), residuals and eigenvalues=
4537
7.52E-23 5.85E-23 1.54E-23 4.62E-23
4538
-3.0414E-01 -8.9732E-02 -1.7592E-02 4.1135E-02
4539
Non-SCF case, kpt 33 ( -0.16667 -0.08333 0.33333), residuals and eigenvalues=
4540
7.78E-23 9.39E-23 5.12E-23 2.98E-23
4541
-3.0302E-01 -1.0784E-01 1.0940E-02 4.3885E-02
4542
Non-SCF case, kpt 34 ( -0.08333 -0.08333 0.41667), residuals and eigenvalues=
4543
6.55E-23 3.71E-24 4.92E-23 2.22E-23
4544
-3.0179E-01 -1.2050E-01 3.5352E-02 4.8670E-02
4545
Non-SCF case, kpt 35 ( -0.08333 0.33333 0.00000), residuals and eigenvalues=
4546
2.78E-23 8.73E-23 4.86E-23 1.85E-23
4547
-3.1418E-01 -9.3508E-02 3.3884E-02 5.9772E-02
4548
Non-SCF case, kpt 36 ( -0.16667 0.41667 0.00000), residuals and eigenvalues=
4549
6.94E-23 3.93E-24 3.71E-23 8.41E-23
4550
-2.9720E-01 -1.1496E-01 -2.6406E-03 4.2438E-02
4551
Non-SCF case, kpt 37 ( -0.08333 0.41667 0.08333), residuals and eigenvalues=
4552
7.75E-23 9.25E-23 5.33E-23 3.80E-23
4553
-3.0302E-01 -1.0788E-01 1.1307E-02 4.3524E-02
4554
Non-SCF case, kpt 38 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
4555
7.02E-23 7.47E-23 2.80E-23 4.59E-23
4556
-2.9388E-01 -1.0363E-01 -1.9187E-02 2.3622E-02
4557
Non-SCF case, kpt 39 ( -0.16667 0.50000 0.08333), residuals and eigenvalues=
4558
4.78E-23 8.47E-23 1.76E-23 5.95E-23
4559
-2.9287E-01 -1.1084E-01 -1.7830E-02 2.6013E-02
4560
Non-SCF case, kpt 40 ( -0.08333 0.50000 0.16667), residuals and eigenvalues=
4561
4.76E-23 8.36E-23 1.93E-23 6.30E-23
4562
-2.9287E-01 -1.1089E-01 -1.7625E-02 2.5869E-02
4563
Non-SCF case, kpt 41 ( -0.33333 -0.41667 0.00000), residuals and eigenvalues=
4564
1.53E-23 2.96E-23 6.61E-23 4.30E-23
4565
-2.9726E-01 -9.2689E-02 2.0984E-03 1.2327E-02
4566
Non-SCF case, kpt 42 ( -0.25000 -0.41667 0.08333), residuals and eigenvalues=
4567
8.49E-23 3.97E-23 2.13E-23 6.80E-23
4568
-2.9488E-01 -9.5878E-02 -1.4587E-02 1.0775E-02
4569
Non-SCF case, kpt 43 ( -0.16667 -0.41667 0.16667), residuals and eigenvalues=
4570
5.99E-23 4.49E-23 1.34E-23 3.81E-23
4571
-2.9100E-01 -1.0106E-01 -3.1564E-02 1.1078E-02
4572
Non-SCF case, kpt 44 ( -0.08333 -0.41667 0.25000), residuals and eigenvalues=
4573
3.76E-23 5.49E-23 1.60E-23 6.81E-23
4574
-2.8702E-01 -1.0525E-01 -4.2800E-02 1.7170E-02
4575
Non-SCF case, kpt 45 ( -0.41667 -0.33333 0.00000), residuals and eigenvalues=
4576
1.51E-23 2.99E-23 6.59E-23 4.40E-23
4577
-2.9723E-01 -9.2899E-02 2.3443E-03 1.2312E-02
4578
Non-SCF case, kpt 46 ( -0.33333 -0.33333 0.08333), residuals and eigenvalues=
4579
1.53E-23 2.97E-23 6.61E-23 4.28E-23
4580
-2.9726E-01 -9.2689E-02 2.0984E-03 1.2327E-02
4581
Non-SCF case, kpt 47 ( -0.25000 -0.33333 0.16667), residuals and eigenvalues=
4582
8.50E-23 3.97E-23 2.14E-23 6.81E-23
4583
-2.9488E-01 -9.5878E-02 -1.4587E-02 1.0775E-02
4584
Non-SCF case, kpt 48 ( -0.16667 -0.33333 0.25000), residuals and eigenvalues=
4585
5.99E-23 4.49E-23 1.35E-23 3.82E-23
4586
-2.9100E-01 -1.0106E-01 -3.1564E-02 1.1078E-02
4587
Non-SCF case, kpt 49 ( -0.08333 -0.33333 0.33333), residuals and eigenvalues=
4588
3.82E-23 5.49E-23 1.60E-23 6.81E-23
4589
-2.8702E-01 -1.0525E-01 -4.2800E-02 1.7170E-02
4590
Non-SCF case, kpt 50 ( 0.50000 -0.25000 0.00000), residuals and eigenvalues=
4591
6.91E-23 7.45E-23 2.81E-23 4.43E-23
4592
-2.9379E-01 -1.0418E-01 -1.8657E-02 2.3573E-02
4593
prteigrs : prtvol=0 or 1, do not print more k-points.
4594
4595
================================================================================
4596
4597
----iterations are completed or convergence reached----
4598
4599
Mean square residual over all n,k,spin= 4.7540E-23; max= 9.7744E-23
4600
-0.0833 -0.1667 0.0000 1 7.45634E-23 kpt; spin; max resid(k); each band:
4601
7.46E-23 6.19E-23 2.09E-23 9.15E-24
4602
-0.1667 -0.0833 0.0000 1 7.42649E-23 kpt; spin; max resid(k); each band:
4603
7.43E-23 6.06E-23 1.68E-23 9.44E-24
4604
-0.0833 -0.0833 0.0833 1 7.45830E-23 kpt; spin; max resid(k); each band:
4605
7.46E-23 6.18E-23 2.09E-23 9.15E-24
4606
-0.0833 -0.3333 0.0000 1 8.21582E-23 kpt; spin; max resid(k); each band:
4607
8.22E-23 7.94E-23 7.67E-23 6.49E-23
4608
-0.1667 -0.2500 0.0000 1 9.76844E-23 kpt; spin; max resid(k); each band:
4609
9.77E-23 2.69E-23 6.43E-23 1.09E-23
4610
-0.0833 -0.2500 0.0833 1 8.31405E-23 kpt; spin; max resid(k); each band:
4611
8.31E-23 4.15E-23 3.86E-23 5.73E-23
4612
-0.2500 -0.1667 0.0000 1 9.71540E-23 kpt; spin; max resid(k); each band:
4613
9.72E-23 2.67E-23 6.51E-23 2.10E-23
4614
-0.1667 -0.1667 0.0833 1 9.76990E-23 kpt; spin; max resid(k); each band:
4615
9.77E-23 2.68E-23 6.41E-23 1.08E-23
4616
-0.0833 -0.1667 0.1667 1 8.31558E-23 kpt; spin; max resid(k); each band:
4617
8.32E-23 4.15E-23 3.87E-23 5.65E-23
4618
-0.3333 -0.0833 0.0000 1 8.95946E-23 kpt; spin; max resid(k); each band:
4619
8.09E-23 7.84E-23 5.73E-23 8.96E-23
4620
-0.2500 -0.0833 0.0833 1 8.13657E-23 kpt; spin; max resid(k); each band:
4621
8.14E-23 4.15E-23 4.27E-23 5.20E-23
4622
-0.1667 -0.0833 0.1667 1 8.18859E-23 kpt; spin; max resid(k); each band:
4623
8.19E-23 4.18E-23 4.43E-23 5.28E-23
4624
-0.0833 -0.0833 0.2500 1 8.23002E-23 kpt; spin; max resid(k); each band:
4625
8.23E-23 7.96E-23 7.66E-23 6.47E-23
4626
-0.0833 0.5000 0.0000 1 6.53313E-23 kpt; spin; max resid(k); each band:
4627
6.53E-23 3.71E-24 4.91E-23 2.22E-23
4628
-0.1667 -0.4167 0.0000 1 8.58180E-23 kpt; spin; max resid(k); each band:
4629
8.58E-23 7.71E-23 4.50E-23 8.51E-23
4630
-0.0833 -0.4167 0.0833 1 9.32675E-23 kpt; spin; max resid(k); each band:
4631
7.98E-23 9.33E-23 5.09E-23 3.91E-23
4632
-0.2500 -0.3333 0.0000 1 6.31347E-23 kpt; spin; max resid(k); each band:
4633
7.87E-24 3.52E-23 4.65E-23 6.31E-23
4634
-0.1667 -0.3333 0.0833 1 8.48797E-23 kpt; spin; max resid(k); each band:
4635
8.49E-23 4.26E-23 1.91E-23 3.54E-23
4636
-0.0833 -0.3333 0.1667 1 8.03347E-23 kpt; spin; max resid(k); each band:
4637
8.03E-23 5.83E-23 1.36E-23 5.10E-23
4638
-0.3333 -0.2500 0.0000 1 6.46587E-23 kpt; spin; max resid(k); each band:
4639
7.70E-24 3.51E-23 4.69E-23 6.47E-23
4640
-0.2500 -0.2500 0.0833 1 6.29051E-23 kpt; spin; max resid(k); each band:
4641
7.86E-24 3.52E-23 4.63E-23 6.29E-23
4642
-0.1667 -0.2500 0.1667 1 8.49354E-23 kpt; spin; max resid(k); each band:
4643
8.49E-23 4.26E-23 1.91E-23 3.58E-23
4644
-0.0833 -0.2500 0.2500 1 8.06390E-23 kpt; spin; max resid(k); each band:
4645
8.06E-23 5.83E-23 1.37E-23 5.10E-23
4646
-0.4167 -0.1667 0.0000 1 8.42491E-23 kpt; spin; max resid(k); each band:
4647
8.42E-23 7.66E-23 4.49E-23 7.95E-23
4648
-0.3333 -0.1667 0.0833 1 8.24195E-23 kpt; spin; max resid(k); each band:
4649
8.24E-23 4.25E-23 1.94E-23 3.64E-23
4650
-0.2500 -0.1667 0.1667 1 8.31399E-23 kpt; spin; max resid(k); each band:
4651
8.31E-23 4.26E-23 1.95E-23 3.51E-23
4652
-0.1667 -0.1667 0.2500 1 8.58266E-23 kpt; spin; max resid(k); each band:
4653
8.58E-23 7.73E-23 4.48E-23 8.48E-23
4654
-0.0833 -0.1667 0.3333 1 9.33634E-23 kpt; spin; max resid(k); each band:
4655
7.98E-23 9.34E-23 5.10E-23 3.89E-23
4656
0.5000 -0.0833 0.0000 1 6.42753E-23 kpt; spin; max resid(k); each band:
4657
6.43E-23 3.68E-24 4.97E-23 1.82E-23
4658
-0.4167 -0.0833 0.0833 1 9.32620E-23 kpt; spin; max resid(k); each band:
4659
7.70E-23 9.33E-23 5.08E-23 3.34E-23
4660
-0.3333 -0.0833 0.1667 1 7.46331E-23 kpt; spin; max resid(k); each band:
4661
7.46E-23 5.83E-23 1.49E-23 4.77E-23
4662
-0.2500 -0.0833 0.2500 1 7.51881E-23 kpt; spin; max resid(k); each band:
4663
7.52E-23 5.85E-23 1.54E-23 4.62E-23
4664
-0.1667 -0.0833 0.3333 1 9.39484E-23 kpt; spin; max resid(k); each band:
4665
7.78E-23 9.39E-23 5.12E-23 2.98E-23
4666
-0.0833 -0.0833 0.4167 1 6.54649E-23 kpt; spin; max resid(k); each band:
4667
6.55E-23 3.71E-24 4.92E-23 2.22E-23
4668
-0.0833 0.3333 0.0000 1 8.72613E-23 kpt; spin; max resid(k); each band:
4669
2.78E-23 8.73E-23 4.86E-23 1.85E-23
4670
-0.1667 0.4167 0.0000 1 8.40561E-23 kpt; spin; max resid(k); each band:
4671
6.94E-23 3.93E-24 3.71E-23 8.41E-23
4672
-0.0833 0.4167 0.0833 1 9.25116E-23 kpt; spin; max resid(k); each band:
4673
7.75E-23 9.25E-23 5.33E-23 3.80E-23
4674
-0.2500 0.5000 0.0000 1 7.47228E-23 kpt; spin; max resid(k); each band:
4675
7.02E-23 7.47E-23 2.80E-23 4.59E-23
4676
-0.1667 0.5000 0.0833 1 8.47066E-23 kpt; spin; max resid(k); each band:
4677
4.78E-23 8.47E-23 1.76E-23 5.95E-23
4678
-0.0833 0.5000 0.1667 1 8.35642E-23 kpt; spin; max resid(k); each band:
4679
4.76E-23 8.36E-23 1.93E-23 6.30E-23
4680
-0.3333 -0.4167 0.0000 1 6.60972E-23 kpt; spin; max resid(k); each band:
4681
1.53E-23 2.96E-23 6.61E-23 4.30E-23
4682
-0.2500 -0.4167 0.0833 1 8.49141E-23 kpt; spin; max resid(k); each band:
4683
8.49E-23 3.97E-23 2.13E-23 6.80E-23
4684
-0.1667 -0.4167 0.1667 1 5.99038E-23 kpt; spin; max resid(k); each band:
4685
5.99E-23 4.49E-23 1.34E-23 3.81E-23
4686
-0.0833 -0.4167 0.2500 1 6.81222E-23 kpt; spin; max resid(k); each band:
4687
3.76E-23 5.49E-23 1.60E-23 6.81E-23
4688
-0.4167 -0.3333 0.0000 1 6.58953E-23 kpt; spin; max resid(k); each band:
4689
1.51E-23 2.99E-23 6.59E-23 4.40E-23
4690
-0.3333 -0.3333 0.0833 1 6.61474E-23 kpt; spin; max resid(k); each band:
4691
1.53E-23 2.97E-23 6.61E-23 4.28E-23
4692
-0.2500 -0.3333 0.1667 1 8.49969E-23 kpt; spin; max resid(k); each band:
4693
8.50E-23 3.97E-23 2.14E-23 6.81E-23
4694
-0.1667 -0.3333 0.2500 1 5.98820E-23 kpt; spin; max resid(k); each band:
4695
5.99E-23 4.49E-23 1.35E-23 3.82E-23
4696
-0.0833 -0.3333 0.3333 1 6.81492E-23 kpt; spin; max resid(k); each band:
4697
3.82E-23 5.49E-23 1.60E-23 6.81E-23
4698
0.5000 -0.2500 0.0000 1 7.44787E-23 kpt; spin; max resid(k); each band:
4699
6.91E-23 7.45E-23 2.81E-23 4.43E-23
4700
outwf : prtvol=0 or 1, do not print more k-points.
4701
4702
reduced coordinates (array xred) for 2 atoms
4703
-0.000939892224 0.000939892224 0.000939892224
4704
0.250000000001 0.249999999999 0.249999999999
4705
4706
cartesian coordinates (angstrom) at end:
4707
1 0.00529177210800 0.00000000000000 0.00000000000000
4708
2 1.40754758211803 1.40754758212239 1.40754758212239
4709
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
4710
= 5.630190328490 5.630190328490 5.630190328490 angstroms
4711
Eigenvalues (hartree) for nkpt= 432 k points:
4712
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
4713
-0.34709 0.01790 0.06565 0.06914
4714
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
4715
-0.34708 0.01734 0.06561 0.06984
4716
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
4717
-0.34709 0.01790 0.06565 0.06914
4718
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
4719
-0.32330 -0.07022 0.05038 0.05091
4720
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
4721
-0.33402 -0.02199 0.04359 0.04470
4722
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
4723
-0.32831 -0.04537 0.02617 0.05949
4724
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
4725
-0.33399 -0.02245 0.04413 0.04468
4726
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
4727
-0.33402 -0.02199 0.04359 0.04470
4728
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
4729
-0.32831 -0.04537 0.02617 0.05949
4730
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
4731
-0.32323 -0.07078 0.05049 0.05133
4732
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
4733
-0.32826 -0.04592 0.02636 0.05990
4734
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
4735
-0.32829 -0.04558 0.02595 0.06001
4736
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
4737
-0.32330 -0.07022 0.05038 0.05091
4738
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
4739
-0.30179 -0.12050 0.03535 0.04867
4740
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
4741
-0.30858 -0.09124 0.01546 0.03529
4742
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
4743
-0.30304 -0.10779 0.01139 0.04332
4744
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
4745
-0.31629 -0.05994 0.01957 0.02588
4746
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
4747
-0.31192 -0.07336 0.00391 0.03261
4748
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
4749
-0.30419 -0.08950 -0.01738 0.04066
4750
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
4751
-0.31626 -0.06028 0.01998 0.02585
4752
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
4753
-0.31629 -0.05994 0.01957 0.02588
4754
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
4755
-0.31192 -0.07336 0.00391 0.03261
4756
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
4757
-0.30419 -0.08950 -0.01738 0.04066
4758
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
4759
-0.30849 -0.09183 0.01607 0.03521
4760
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
4761
-0.31186 -0.07388 0.00420 0.03285
4762
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
4763
-0.31189 -0.07355 0.00369 0.03307
4764
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
4765
-0.30858 -0.09124 0.01546 0.03529
4766
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
4767
-0.30304 -0.10779 0.01139 0.04332
4768
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
4769
-0.30165 -0.12108 0.03588 0.04853
4770
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
4771
-0.30292 -0.10838 0.01171 0.04347
4772
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
4773
-0.30410 -0.09005 -0.01721 0.04100
4774
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
4775
-0.30414 -0.08973 -0.01759 0.04113
4776
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
4777
-0.30302 -0.10784 0.01094 0.04389
4778
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
4779
-0.30179 -0.12050 0.03535 0.04867
4780
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
4781
-0.31418 -0.09351 0.03388 0.05977
4782
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
4783
-0.29720 -0.11496 -0.00264 0.04244
4784
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
4785
-0.30302 -0.10788 0.01131 0.04352
4786
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
4787
-0.29388 -0.10363 -0.01919 0.02362
4788
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
4789
-0.29287 -0.11084 -0.01783 0.02601
4790
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
4791
-0.29287 -0.11089 -0.01763 0.02587
4792
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
4793
-0.29726 -0.09269 0.00210 0.01233
4794
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
4795
-0.29488 -0.09588 -0.01459 0.01077
4796
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
4797
-0.29100 -0.10106 -0.03156 0.01108
4798
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
4799
-0.28702 -0.10525 -0.04280 0.01717
4800
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
4801
-0.29723 -0.09290 0.00234 0.01231
4802
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
4803
-0.29726 -0.09269 0.00210 0.01233
4804
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
4805
-0.29488 -0.09588 -0.01459 0.01077
4806
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
4807
-0.29100 -0.10106 -0.03156 0.01108
4808
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
4809
-0.28702 -0.10525 -0.04280 0.01717
4810
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
4811
-0.29379 -0.10418 -0.01866 0.02357
4812
prteigrs : prtvol=0 or 1, do not print more k-points.
4813
4814
4815
,Min el dens= 2.7751E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
4816
, next min= 3.0192E-03 el/bohr^3 at reduced coord. 0.6875 0.8125 0.7500
4817
,Max el dens= 9.2882E-02 el/bohr^3 at reduced coord. 0.5000 0.1875 0.1875
4818
, next max= 9.2882E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.1875
4819
4820
================================================================================
4821
== DATASET 23 ==================================================================
4822
4823
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
4824
4825
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
4826
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
4827
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
4828
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
4829
Unit cell volume ucvol= 3.0109659E+02 bohr^3
4830
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
4831
4832
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
4833
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
4834
--------------------------------------------------------------------------------
4835
4836
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS22_WFK
4837
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
4838
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
4839
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
4840
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
4841
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
4842
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
4843
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
4844
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
4845
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
4846
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
4847
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
4848
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
4849
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
4850
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
4851
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
4852
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
4853
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
4854
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
4855
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
4856
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
4857
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
4858
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
4859
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
4860
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
4861
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
4862
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
4863
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
4864
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
4865
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
4866
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
4867
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
4868
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
4869
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
4870
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
4871
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
4872
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
4873
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
4874
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
4875
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
4876
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
4877
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
4878
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
4879
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
4880
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
4881
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
4882
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
4883
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
4884
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
4885
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
4886
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
4887
newkpt: prtvol=0 or 1, do not print more k-points.
4888
4889
4890
==> initialize data related to q vector <==
4891
4892
The list of irreducible perturbations for this q vector is:
4893
1) idir= 1 ipert= 3
4894
2) idir= 2 ipert= 3
4895
3) idir= 3 ipert= 3
4896
4897
================================================================================
4898
4899
--------------------------------------------------------------------------------
4900
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
4901
Perturbation : derivative vs k along direction 1
4902
4903
loper3 : COMMENT -
4904
In a d/dk calculation, iscf is set to -3 automatically.
4905
The set of symmetries contains only one element for this perturbation.
4906
symkpt : not enough symmetry to change the number of k points.
4907
4908
--------------------------------------------------------------------------------
4909
4910
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS22_WFK
4911
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
4912
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
4913
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
4914
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
4915
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
4916
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
4917
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
4918
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
4919
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
4920
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
4921
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
4922
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
4923
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
4924
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
4925
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
4926
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
4927
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
4928
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
4929
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
4930
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
4931
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
4932
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
4933
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
4934
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
4935
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
4936
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
4937
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
4938
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
4939
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
4940
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
4941
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
4942
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
4943
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
4944
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
4945
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
4946
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
4947
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
4948
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
4949
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
4950
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
4951
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
4952
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
4953
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
4954
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
4955
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
4956
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
4957
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
4958
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
4959
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
4960
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
4961
newkpt: prtvol=0 or 1, do not print more k-points.
4962
4963
--------------------------------------------------------------------------------
4964
4965
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS22_WFK
4966
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
4967
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
4968
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
4969
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
4970
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
4971
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
4972
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
4973
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
4974
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
4975
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
4976
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
4977
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
4978
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
4979
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
4980
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
4981
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
4982
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
4983
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
4984
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
4985
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
4986
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
4987
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
4988
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
4989
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
4990
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
4991
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
4992
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
4993
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
4994
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
4995
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
4996
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
4997
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
4998
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
4999
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
5000
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
5001
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
5002
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
5003
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
5004
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
5005
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
5006
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
5007
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
5008
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
5009
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
5010
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
5011
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
5012
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
5013
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
5014
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
5015
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
5016
newkpt: prtvol=0 or 1, do not print more k-points.
5017
5018
Initialisation of the first-order wave-functions :
5019
ireadwf= 0
5020
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
5021
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
5022
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
5023
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
5024
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
5025
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
5026
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
5027
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
5028
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
5029
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
5030
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
5031
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
5032
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
5033
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
5034
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
5035
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
5036
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
5037
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
5038
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
5039
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
5040
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
5041
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
5042
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
5043
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
5044
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
5045
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
5046
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
5047
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
5048
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
5049
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
5050
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
5051
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
5052
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
5053
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
5054
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
5055
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
5056
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
5057
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
5058
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
5059
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
5060
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
5061
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
5062
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
5063
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
5064
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
5065
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
5066
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
5067
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
5068
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
5069
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
5070
newkpt: prtvol=0 or 1, do not print more k-points.
5071
5072
5073
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
5074
-ETOT 1 -8.8298753531879 -8.830E+00 5.339E-01 0.000E+00
5075
ETOT 2 -8.8327425912284 -2.867E-03 2.732E-04 0.000E+00
5076
ETOT 3 -8.8327440789786 -1.488E-06 1.901E-07 0.000E+00
5077
ETOT 4 -8.8327440819850 -3.006E-09 5.644E-10 0.000E+00
5078
ETOT 5 -8.8327440819951 -1.006E-11 2.521E-12 0.000E+00
5079
ETOT 6 -8.8327440819951 -9.059E-14 1.082E-14 0.000E+00
5080
ETOT 7 -8.8327440819951 3.375E-14 5.065E-17 0.000E+00
5081
ETOT 8 -8.8327440819951 -1.066E-14 2.228E-19 0.000E+00
5082
ETOT 9 -8.8327440819951 1.776E-15 1.054E-21 0.000E+00
5083
ETOT 10 -8.8327440819951 -1.776E-15 9.971E-23 0.000E+00
5084
5085
At SCF step 10 max residual= 9.97E-23 < tolwfr= 1.00E-22 =>converged.
5086
================================================================================
5087
5088
----iterations are completed or convergence reached----
5089
5090
Mean square residual over all n,k,spin= 3.7860E-23; max= 9.9712E-23
5091
-0.0833 -0.1667 0.0000 1 6.00139E-23 kpt; spin; max resid(k); each band:
5092
4.68E-23 4.95E-23 1.57E-23 6.00E-23
5093
-0.1667 -0.0833 0.0000 1 2.53614E-23 kpt; spin; max resid(k); each band:
5094
1.45E-23 1.33E-23 2.54E-23 9.72E-24
5095
-0.0833 -0.0833 0.0833 1 6.76587E-23 kpt; spin; max resid(k); each band:
5096
1.94E-23 4.17E-23 6.77E-23 3.93E-23
5097
-0.0833 -0.3333 0.0000 1 7.83062E-23 kpt; spin; max resid(k); each band:
5098
3.88E-23 7.83E-23 1.28E-23 1.51E-23
5099
-0.1667 -0.2500 0.0000 1 4.27174E-23 kpt; spin; max resid(k); each band:
5100
2.35E-23 1.40E-23 1.33E-23 4.27E-23
5101
-0.0833 -0.2500 0.0833 1 4.18293E-23 kpt; spin; max resid(k); each band:
5102
4.01E-23 8.23E-24 4.18E-23 3.50E-23
5103
-0.2500 -0.1667 0.0000 1 8.44944E-23 kpt; spin; max resid(k); each band:
5104
6.23E-23 1.09E-23 8.45E-23 6.42E-23
5105
-0.1667 -0.1667 0.0833 1 9.86615E-23 kpt; spin; max resid(k); each band:
5106
4.94E-23 9.87E-23 6.75E-23 9.46E-23
5107
-0.0833 -0.1667 0.1667 1 5.41955E-23 kpt; spin; max resid(k); each band:
5108
3.73E-23 6.95E-24 5.42E-23 2.47E-23
5109
-0.3333 -0.0833 0.0000 1 9.71470E-23 kpt; spin; max resid(k); each band:
5110
2.44E-23 4.36E-23 5.51E-24 9.71E-23
5111
-0.2500 -0.0833 0.0833 1 4.10587E-23 kpt; spin; max resid(k); each band:
5112
4.11E-23 3.75E-24 9.42E-24 1.05E-23
5113
-0.1667 -0.0833 0.1667 1 8.98676E-23 kpt; spin; max resid(k); each band:
5114
4.42E-23 2.23E-23 8.99E-23 4.39E-23
5115
-0.0833 -0.0833 0.2500 1 4.42135E-23 kpt; spin; max resid(k); each band:
5116
1.54E-23 6.80E-25 4.42E-23 1.92E-23
5117
-0.0833 0.5000 0.0000 1 3.90456E-23 kpt; spin; max resid(k); each band:
5118
3.12E-23 3.24E-23 2.88E-23 3.90E-23
5119
-0.1667 -0.4167 0.0000 1 8.30693E-23 kpt; spin; max resid(k); each band:
5120
4.76E-23 8.31E-23 4.55E-23 2.52E-23
5121
-0.0833 -0.4167 0.0833 1 8.56754E-23 kpt; spin; max resid(k); each band:
5122
8.57E-23 2.32E-23 3.26E-23 1.18E-23
5123
-0.2500 -0.3333 0.0000 1 3.17651E-23 kpt; spin; max resid(k); each band:
5124
2.48E-23 2.24E-23 1.47E-23 3.18E-23
5125
-0.1667 -0.3333 0.0833 1 7.77983E-23 kpt; spin; max resid(k); each band:
5126
7.78E-23 1.46E-24 1.27E-23 4.46E-23
5127
-0.0833 -0.3333 0.1667 1 7.41451E-23 kpt; spin; max resid(k); each band:
5128
2.27E-23 2.11E-23 1.78E-23 7.41E-23
5129
-0.3333 -0.2500 0.0000 1 4.39867E-23 kpt; spin; max resid(k); each band:
5130
4.40E-23 2.65E-23 1.68E-23 2.86E-23
5131
-0.2500 -0.2500 0.0833 1 9.13038E-23 kpt; spin; max resid(k); each band:
5132
9.13E-23 1.62E-23 4.80E-23 6.33E-23
5133
-0.1667 -0.2500 0.1667 1 8.83135E-23 kpt; spin; max resid(k); each band:
5134
8.83E-23 4.04E-24 3.30E-23 4.19E-23
5135
-0.0833 -0.2500 0.2500 1 6.10882E-23 kpt; spin; max resid(k); each band:
5136
2.77E-23 1.37E-23 6.11E-23 3.95E-23
5137
-0.4167 -0.1667 0.0000 1 4.05391E-23 kpt; spin; max resid(k); each band:
5138
4.05E-23 5.79E-25 5.67E-24 4.88E-24
5139
-0.3333 -0.1667 0.0833 1 5.58211E-23 kpt; spin; max resid(k); each band:
5140
5.58E-23 1.77E-24 2.94E-23 5.62E-24
5141
-0.2500 -0.1667 0.1667 1 3.58170E-23 kpt; spin; max resid(k); each band:
5142
3.58E-23 6.70E-24 1.63E-23 1.57E-23
5143
-0.1667 -0.1667 0.2500 1 8.08774E-23 kpt; spin; max resid(k); each band:
5144
8.09E-23 5.60E-25 5.38E-23 3.28E-24
5145
-0.0833 -0.1667 0.3333 1 3.31838E-23 kpt; spin; max resid(k); each band:
5146
1.50E-23 2.62E-23 3.32E-23 5.35E-24
5147
0.5000 -0.0833 0.0000 1 7.11991E-23 kpt; spin; max resid(k); each band:
5148
1.36E-23 1.77E-23 1.81E-23 7.12E-23
5149
-0.4167 -0.0833 0.0833 1 5.53572E-23 kpt; spin; max resid(k); each band:
5150
1.37E-23 3.36E-23 5.54E-23 2.17E-24
5151
-0.3333 -0.0833 0.1667 1 7.51719E-23 kpt; spin; max resid(k); each band:
5152
4.92E-23 1.69E-23 2.99E-23 7.52E-23
5153
-0.2500 -0.0833 0.2500 1 8.52584E-23 kpt; spin; max resid(k); each band:
5154
5.36E-23 4.58E-23 8.53E-23 4.21E-24
5155
-0.1667 -0.0833 0.3333 1 3.24185E-23 kpt; spin; max resid(k); each band:
5156
2.87E-23 2.40E-23 3.24E-23 9.05E-24
5157
-0.0833 -0.0833 0.4167 1 5.71504E-23 kpt; spin; max resid(k); each band:
5158
3.65E-23 3.20E-23 5.72E-23 1.81E-23
5159
-0.0833 0.3333 0.0000 1 7.96740E-23 kpt; spin; max resid(k); each band:
5160
4.80E-23 2.15E-23 7.28E-24 7.97E-23
5161
-0.1667 0.4167 0.0000 1 9.55305E-23 kpt; spin; max resid(k); each band:
5162
2.37E-23 9.55E-23 3.03E-23 6.98E-23
5163
-0.0833 0.4167 0.0833 1 3.38685E-23 kpt; spin; max resid(k); each band:
5164
2.90E-23 2.46E-23 3.39E-23 8.45E-24
5165
-0.2500 0.5000 0.0000 1 9.33821E-23 kpt; spin; max resid(k); each band:
5166
5.33E-23 4.23E-23 9.34E-23 3.35E-23
5167
-0.1667 0.5000 0.0833 1 1.26942E-23 kpt; spin; max resid(k); each band:
5168
1.27E-23 1.00E-24 1.99E-24 3.43E-24
5169
-0.0833 0.5000 0.1667 1 9.71659E-23 kpt; spin; max resid(k); each band:
5170
1.78E-23 3.47E-23 9.72E-23 6.49E-23
5171
-0.3333 -0.4167 0.0000 1 5.25047E-23 kpt; spin; max resid(k); each band:
5172
5.25E-23 2.87E-23 1.91E-24 3.77E-23
5173
-0.2500 -0.4167 0.0833 1 6.96827E-23 kpt; spin; max resid(k); each band:
5174
4.39E-23 4.51E-23 1.26E-23 6.97E-23
5175
-0.1667 -0.4167 0.1667 1 7.01436E-23 kpt; spin; max resid(k); each band:
5176
1.54E-23 1.09E-23 7.01E-23 1.64E-23
5177
-0.0833 -0.4167 0.2500 1 6.76989E-23 kpt; spin; max resid(k); each band:
5178
4.46E-23 6.77E-23 4.40E-23 9.15E-24
5179
-0.4167 -0.3333 0.0000 1 3.79512E-23 kpt; spin; max resid(k); each band:
5180
2.54E-23 3.80E-23 1.44E-24 4.62E-24
5181
-0.3333 -0.3333 0.0833 1 6.08480E-23 kpt; spin; max resid(k); each band:
5182
6.08E-23 2.56E-23 1.60E-23 1.82E-23
5183
-0.2500 -0.3333 0.1667 1 4.09173E-23 kpt; spin; max resid(k); each band:
5184
1.73E-23 4.09E-23 1.51E-23 2.46E-24
5185
-0.1667 -0.3333 0.2500 1 7.02592E-23 kpt; spin; max resid(k); each band:
5186
7.03E-23 5.01E-23 1.78E-23 8.64E-24
5187
-0.0833 -0.3333 0.3333 1 7.99337E-23 kpt; spin; max resid(k); each band:
5188
2.94E-23 5.84E-23 7.99E-23 7.88E-24
5189
0.5000 -0.2500 0.0000 1 8.10580E-23 kpt; spin; max resid(k); each band:
5190
7.00E-23 4.05E-23 8.11E-23 6.32E-23
5191
outwf : prtvol=0 or 1, do not print more k-points.
5192
5193
loper3 : ek2= 1.6740062958E+01
5194
f-sum rule ratio= 1.0654394637E+00 (note : ecutsm/=0)
5195
Expectation of eigenvalue derivatives (hartree) for nkpt= 432 k points:
5196
(in case of degenerate eigenvalues, averaged derivative)
5197
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
5198
-0.02070 -0.06271 0.12821 0.19357
5199
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
5200
-0.09986 0.54192 0.11440 0.07642
5201
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
5202
-0.06024 0.24210 0.13516 0.11779
5203
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
5204
0.00687 -0.16355 0.19946 0.18435
5205
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
5206
-0.05988 0.03524 0.16395 0.14623
5207
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
5208
-0.02269 -0.08922 0.12665 0.19658
5209
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
5210
-0.13022 0.43954 0.14336 0.10472
5211
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
5212
-0.09502 0.23851 0.19237 0.08504
5213
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
5214
-0.05374 0.13900 -0.11569 0.25291
5215
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
5216
-0.16847 0.46274 0.06234 0.11212
5217
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
5218
-0.15421 0.45347 0.15413 0.10759
5219
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
5220
-0.12307 0.22725 0.39442 0.05019
5221
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
5222
-0.08067 0.15020 0.35360 -0.07647
5223
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
5224
-0.02445 -0.07526 0.35529 0.11202
5225
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
5226
-0.03567 -0.13127 0.28688 0.16080
5227
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
5228
-0.02249 -0.12802 0.28072 0.18111
5229
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
5230
-0.08715 0.11752 0.03507 0.12969
5231
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
5232
-0.05681 -0.02219 0.06761 0.21379
5233
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
5234
-0.02763 -0.08210 0.10645 0.20952
5235
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
5236
-0.14285 0.31815 0.21670 0.06853
5237
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
5238
-0.11498 0.21824 0.13047 0.09360
5239
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
5240
-0.07745 0.12991 -0.06756 0.20839
5241
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
5242
-0.03545 0.09452 -0.13997 0.19244
5243
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
5244
-0.15034 0.33339 0.15804 0.00673
5245
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
5246
-0.15327 0.32976 0.17840 0.10113
5247
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
5248
-0.13256 0.17870 0.31385 0.10437
5249
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
5250
-0.09291 0.10154 0.22703 0.07766
5251
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
5252
-0.03988 0.08333 -0.09571 0.13542
5253
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
5254
-0.04316 0.08801 0.05628 -0.03041
5255
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
5256
-0.11255 0.23429 0.03618 0.06338
5257
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
5258
-0.14163 0.26949 0.10388 0.13202
5259
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
5260
-0.13375 0.09399 0.34909 0.14902
5261
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
5262
-0.09501 0.02341 0.41288 0.10747
5263
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
5264
-0.03380 0.00651 0.21249 0.03321
5265
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
5266
-0.09628 0.09369 0.43109 0.05641
5267
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
5268
-0.08383 -0.05333 0.41101 0.15185
5269
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
5270
-0.09493 0.02328 0.41510 0.10546
5271
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
5272
-0.06473 -0.06059 0.17271 0.15118
5273
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
5274
-0.06577 -0.09261 0.28420 0.18894
5275
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
5276
-0.07359 -0.04222 0.26372 0.19675
5277
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
5278
-0.09133 0.15057 -0.09635 0.09801
5279
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
5280
-0.06966 0.05745 -0.05409 0.16249
5281
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
5282
-0.04904 -0.03145 0.02943 0.24204
5283
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
5284
-0.03602 -0.04585 0.07397 0.22762
5285
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
5286
-0.12265 0.19097 0.25573 0.02702
5287
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
5288
-0.10701 0.17101 0.08124 0.06035
5289
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
5290
-0.07799 0.11514 0.03128 0.00175
5291
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
5292
-0.03974 0.06203 -0.08743 0.14238
5293
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
5294
0.00106 0.02616 -0.12208 0.17671
5295
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
5296
-0.09233 0.15655 0.19372 -0.04170
5297
prteigrs : prtvol=0 or 1, do not print more k-points.
5298
5299
5300
Eight components of 2nd-order total energy (hartree) are
5301
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
5302
kin0= 2.31818936E+01 eigvalue= -1.22648635E+00 local= -1.80283358E+01
5303
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
5304
kin1= -1.78355237E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
5305
7,8,9: eventually, occupation + non-local contributions
5306
edocc= 0.00000000E+00 enl0= 4.90567268E+00 enl1= 1.70035536E-01
5307
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
5308
erelax= -8.83274408E+00
5309
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
5310
2DEtotal= -0.8832744082E+01 Ha. Also 2DEtotal= -0.240351195405E+03 eV
5311
( non-var. 2DEtotal : -8.8327440820E+00 Ha)
5312
5313
--------------------------------------------------------------------------------
5314
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
5315
Perturbation : derivative vs k along direction 2
5316
The set of symmetries contains only one element for this perturbation.
5317
symkpt : not enough symmetry to change the number of k points.
5318
5319
--------------------------------------------------------------------------------
5320
5321
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS22_WFK
5322
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
5323
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
5324
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
5325
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
5326
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
5327
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
5328
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
5329
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
5330
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
5331
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
5332
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
5333
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
5334
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
5335
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
5336
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
5337
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
5338
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
5339
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
5340
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
5341
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
5342
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
5343
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
5344
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
5345
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
5346
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
5347
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
5348
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
5349
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
5350
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
5351
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
5352
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
5353
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
5354
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
5355
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
5356
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
5357
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
5358
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
5359
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
5360
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
5361
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
5362
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
5363
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
5364
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
5365
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
5366
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
5367
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
5368
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
5369
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
5370
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
5371
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
5372
newkpt: prtvol=0 or 1, do not print more k-points.
5373
5374
--------------------------------------------------------------------------------
5375
5376
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS22_WFK
5377
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
5378
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
5379
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
5380
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
5381
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
5382
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
5383
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
5384
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
5385
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
5386
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
5387
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
5388
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
5389
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
5390
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
5391
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
5392
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
5393
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
5394
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
5395
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
5396
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
5397
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
5398
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
5399
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
5400
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
5401
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
5402
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
5403
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
5404
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
5405
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
5406
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
5407
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
5408
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
5409
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
5410
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
5411
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
5412
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
5413
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
5414
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
5415
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
5416
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
5417
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
5418
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
5419
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
5420
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
5421
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
5422
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
5423
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
5424
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
5425
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
5426
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
5427
newkpt: prtvol=0 or 1, do not print more k-points.
5428
5429
Initialisation of the first-order wave-functions :
5430
ireadwf= 0
5431
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
5432
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
5433
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
5434
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
5435
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
5436
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
5437
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
5438
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
5439
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
5440
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
5441
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
5442
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
5443
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
5444
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
5445
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
5446
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
5447
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
5448
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
5449
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
5450
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
5451
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
5452
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
5453
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
5454
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
5455
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
5456
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
5457
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
5458
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
5459
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
5460
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
5461
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
5462
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
5463
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
5464
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
5465
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
5466
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
5467
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
5468
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
5469
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
5470
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
5471
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
5472
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
5473
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
5474
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
5475
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
5476
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
5477
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
5478
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
5479
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
5480
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
5481
newkpt: prtvol=0 or 1, do not print more k-points.
5482
5483
5484
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
5485
-ETOT 1 -8.8290457105529 -8.829E+00 5.226E-01 0.000E+00
5486
ETOT 2 -8.8319151039983 -2.869E-03 2.759E-04 0.000E+00
5487
ETOT 3 -8.8319166156552 -1.512E-06 1.890E-07 0.000E+00
5488
ETOT 4 -8.8319166187550 -3.100E-09 5.334E-10 0.000E+00
5489
ETOT 5 -8.8319166187654 -1.039E-11 2.349E-12 0.000E+00
5490
ETOT 6 -8.8319166187655 -1.226E-13 9.928E-15 0.000E+00
5491
ETOT 7 -8.8319166187656 -1.421E-14 4.582E-17 0.000E+00
5492
ETOT 8 -8.8319166187656 8.882E-15 1.982E-19 0.000E+00
5493
ETOT 9 -8.8319166187656 0.000E+00 9.251E-22 0.000E+00
5494
ETOT 10 -8.8319166187656 0.000E+00 9.952E-23 0.000E+00
5495
5496
At SCF step 10 max residual= 9.95E-23 < tolwfr= 1.00E-22 =>converged.
5497
================================================================================
5498
5499
----iterations are completed or convergence reached----
5500
5501
Mean square residual over all n,k,spin= 3.7593E-23; max= 9.9516E-23
5502
-0.0833 -0.1667 0.0000 1 3.34016E-23 kpt; spin; max resid(k); each band:
5503
1.11E-23 1.51E-23 3.34E-23 8.54E-24
5504
-0.1667 -0.0833 0.0000 1 6.62575E-23 kpt; spin; max resid(k); each band:
5505
6.02E-23 4.40E-23 1.33E-23 6.63E-23
5506
-0.0833 -0.0833 0.0833 1 6.86866E-23 kpt; spin; max resid(k); each band:
5507
1.71E-23 5.17E-23 6.87E-23 5.09E-23
5508
-0.0833 -0.3333 0.0000 1 6.32474E-23 kpt; spin; max resid(k); each band:
5509
2.42E-23 4.84E-23 6.32E-23 4.20E-23
5510
-0.1667 -0.2500 0.0000 1 7.95227E-23 kpt; spin; max resid(k); each band:
5511
1.24E-23 1.11E-23 7.95E-23 7.72E-23
5512
-0.0833 -0.2500 0.0833 1 4.06213E-23 kpt; spin; max resid(k); each band:
5513
4.06E-23 4.01E-24 2.95E-23 9.87E-24
5514
-0.2500 -0.1667 0.0000 1 9.11024E-23 kpt; spin; max resid(k); each band:
5515
2.31E-23 1.37E-23 4.61E-23 9.11E-23
5516
-0.1667 -0.1667 0.0833 1 9.02568E-23 kpt; spin; max resid(k); each band:
5517
4.88E-23 9.03E-23 4.45E-23 4.67E-24
5518
-0.0833 -0.1667 0.1667 1 9.36616E-23 kpt; spin; max resid(k); each band:
5519
4.82E-23 1.14E-23 9.37E-23 3.91E-23
5520
-0.3333 -0.0833 0.0000 1 7.94974E-23 kpt; spin; max resid(k); each band:
5521
6.15E-23 7.95E-23 4.93E-23 1.08E-23
5522
-0.2500 -0.0833 0.0833 1 4.31472E-23 kpt; spin; max resid(k); each band:
5523
4.03E-23 7.70E-24 4.31E-23 3.57E-23
5524
-0.1667 -0.0833 0.1667 1 5.26840E-23 kpt; spin; max resid(k); each band:
5525
3.79E-23 6.77E-24 5.27E-23 2.61E-23
5526
-0.0833 -0.0833 0.2500 1 4.05513E-23 kpt; spin; max resid(k); each band:
5527
1.54E-23 6.70E-25 1.20E-23 4.06E-23
5528
-0.0833 0.5000 0.0000 1 8.10861E-23 kpt; spin; max resid(k); each band:
5529
1.34E-23 1.79E-23 1.62E-23 8.11E-23
5530
-0.1667 -0.4167 0.0000 1 3.79125E-23 kpt; spin; max resid(k); each band:
5531
3.79E-23 5.71E-25 7.29E-24 4.77E-24
5532
-0.0833 -0.4167 0.0833 1 9.91673E-23 kpt; spin; max resid(k); each band:
5533
9.92E-23 3.42E-23 5.72E-23 2.20E-24
5534
-0.2500 -0.3333 0.0000 1 9.46878E-23 kpt; spin; max resid(k); each band:
5535
4.43E-23 2.67E-23 1.57E-23 9.47E-23
5536
-0.1667 -0.3333 0.0833 1 5.65407E-23 kpt; spin; max resid(k); each band:
5537
5.65E-23 1.90E-24 2.91E-23 5.29E-24
5538
-0.0833 -0.3333 0.1667 1 7.13633E-23 kpt; spin; max resid(k); each band:
5539
4.85E-23 1.60E-23 3.04E-23 7.14E-23
5540
-0.3333 -0.2500 0.0000 1 7.37649E-23 kpt; spin; max resid(k); each band:
5541
2.38E-23 2.24E-23 1.55E-23 7.38E-23
5542
-0.2500 -0.2500 0.0833 1 9.66322E-23 kpt; spin; max resid(k); each band:
5543
9.66E-23 1.65E-23 8.43E-23 6.31E-23
5544
-0.1667 -0.2500 0.1667 1 3.58825E-23 kpt; spin; max resid(k); each band:
5545
3.59E-23 6.97E-24 1.68E-23 1.46E-23
5546
-0.0833 -0.2500 0.2500 1 8.42523E-23 kpt; spin; max resid(k); each band:
5547
5.36E-23 4.33E-23 8.43E-23 3.93E-24
5548
-0.4167 -0.1667 0.0000 1 9.95103E-23 kpt; spin; max resid(k); each band:
5549
4.50E-23 9.95E-23 4.88E-23 2.57E-23
5550
-0.3333 -0.1667 0.0833 1 7.68450E-23 kpt; spin; max resid(k); each band:
5551
7.68E-23 1.47E-24 1.31E-23 4.84E-23
5552
-0.2500 -0.1667 0.1667 1 9.13182E-23 kpt; spin; max resid(k); each band:
5553
9.13E-23 3.27E-24 3.25E-23 4.39E-23
5554
-0.1667 -0.1667 0.2500 1 8.00271E-23 kpt; spin; max resid(k); each band:
5555
8.00E-23 5.82E-25 6.30E-23 3.30E-24
5556
-0.0833 -0.1667 0.3333 1 3.64231E-23 kpt; spin; max resid(k); each band:
5557
2.86E-23 2.52E-23 3.64E-23 8.22E-24
5558
0.5000 -0.0833 0.0000 1 3.45947E-23 kpt; spin; max resid(k); each band:
5559
3.16E-23 3.46E-23 3.04E-23 3.12E-23
5560
-0.4167 -0.0833 0.0833 1 8.39553E-23 kpt; spin; max resid(k); each band:
5561
8.40E-23 2.39E-23 2.93E-23 1.13E-23
5562
-0.3333 -0.0833 0.1667 1 7.30848E-23 kpt; spin; max resid(k); each band:
5563
2.22E-23 2.05E-23 1.71E-23 7.31E-23
5564
-0.2500 -0.0833 0.2500 1 5.96605E-23 kpt; spin; max resid(k); each band:
5565
2.69E-23 1.33E-23 5.97E-23 4.03E-23
5566
-0.1667 -0.0833 0.3333 1 9.77495E-23 kpt; spin; max resid(k); each band:
5567
9.77E-23 2.27E-23 3.27E-23 5.47E-24
5568
-0.0833 -0.0833 0.4167 1 4.17336E-23 kpt; spin; max resid(k); each band:
5569
3.67E-23 3.00E-23 4.17E-23 1.62E-23
5570
-0.0833 0.3333 0.0000 1 8.90284E-23 kpt; spin; max resid(k); each band:
5571
8.90E-23 2.83E-23 3.27E-23 7.22E-24
5572
-0.1667 0.4167 0.0000 1 4.97277E-23 kpt; spin; max resid(k); each band:
5573
4.97E-23 4.28E-23 2.18E-23 9.46E-24
5574
-0.0833 0.4167 0.0833 1 9.69734E-23 kpt; spin; max resid(k); each band:
5575
9.70E-23 3.43E-23 5.51E-23 2.38E-24
5576
-0.2500 0.5000 0.0000 1 8.33608E-23 kpt; spin; max resid(k); each band:
5577
6.76E-23 3.98E-23 8.34E-23 6.67E-23
5578
-0.1667 0.5000 0.0833 1 7.12870E-23 kpt; spin; max resid(k); each band:
5579
4.90E-23 2.28E-23 7.13E-23 5.08E-23
5580
-0.0833 0.5000 0.1667 1 6.94784E-23 kpt; spin; max resid(k); each band:
5581
5.04E-23 2.24E-23 6.95E-23 5.43E-23
5582
-0.3333 -0.4167 0.0000 1 9.03655E-23 kpt; spin; max resid(k); each band:
5583
2.41E-23 4.18E-23 1.37E-24 9.04E-23
5584
-0.2500 -0.4167 0.0833 1 8.31909E-23 kpt; spin; max resid(k); each band:
5585
7.60E-23 8.32E-23 2.39E-23 1.46E-23
5586
-0.1667 -0.4167 0.1667 1 5.55793E-23 kpt; spin; max resid(k); each band:
5587
5.56E-23 1.63E-23 1.70E-23 7.72E-24
5588
-0.0833 -0.4167 0.2500 1 5.36868E-23 kpt; spin; max resid(k); each band:
5589
5.37E-23 1.90E-23 1.10E-23 1.72E-23
5590
-0.4167 -0.3333 0.0000 1 4.66745E-23 kpt; spin; max resid(k); each band:
5591
4.67E-23 2.94E-23 1.96E-24 3.58E-23
5592
-0.3333 -0.3333 0.0833 1 6.54969E-23 kpt; spin; max resid(k); each band:
5593
6.55E-23 1.37E-23 2.29E-23 1.82E-23
5594
-0.2500 -0.3333 0.1667 1 7.14784E-23 kpt; spin; max resid(k); each band:
5595
1.90E-23 7.15E-23 4.60E-23 6.24E-23
5596
-0.1667 -0.3333 0.2500 1 6.19053E-23 kpt; spin; max resid(k); each band:
5597
2.32E-23 6.19E-23 1.56E-23 3.46E-24
5598
-0.0833 -0.3333 0.3333 1 8.48497E-23 kpt; spin; max resid(k); each band:
5599
4.17E-23 8.48E-23 4.51E-23 2.32E-23
5600
0.5000 -0.2500 0.0000 1 9.69136E-23 kpt; spin; max resid(k); each band:
5601
5.34E-23 4.24E-23 9.69E-23 3.35E-23
5602
outwf : prtvol=0 or 1, do not print more k-points.
5603
5604
loper3 : ek2= 1.6740062958E+01
5605
f-sum rule ratio= 1.0653552407E+00 (note : ecutsm/=0)
5606
Expectation of eigenvalue derivatives (hartree) for nkpt= 432 k points:
5607
(in case of degenerate eigenvalues, averaged derivative)
5608
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
5609
-0.09965 0.54113 0.11390 0.07786
5610
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
5611
-0.02058 -0.06461 0.12775 0.19654
5612
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
5613
-0.06010 0.23633 0.10695 0.15365
5614
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
5615
-0.16800 0.46271 0.09186 0.08148
5616
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
5617
-0.12991 0.43698 0.14821 0.10253
5618
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
5619
-0.15383 0.45278 0.15519 0.10631
5620
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
5621
-0.05967 0.03133 0.16704 0.14741
5622
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
5623
-0.09477 0.23370 0.11979 0.16372
5624
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
5625
-0.12278 0.22456 0.39753 0.04998
5626
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
5627
0.00704 -0.16301 0.15039 0.23212
5628
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
5629
-0.02250 -0.08995 0.12660 0.19698
5630
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
5631
-0.05354 0.13617 -0.11240 0.25313
5632
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
5633
-0.08046 0.14896 -0.06228 0.34230
5634
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
5635
-0.04305 0.08814 0.05577 -0.03050
5636
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
5637
-0.14989 0.33328 0.15731 0.00654
5638
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
5639
-0.11218 0.23431 0.03695 0.06171
5640
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
5641
-0.14247 0.31534 0.21964 0.06828
5642
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
5643
-0.15285 0.32846 0.18096 0.09898
5644
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
5645
-0.14124 0.26881 0.10488 0.13066
5646
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
5647
-0.08684 0.11322 0.03990 0.12932
5648
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
5649
-0.11464 0.21462 0.12424 0.10437
5650
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
5651
-0.13221 0.17636 0.31613 0.10437
5652
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
5653
-0.13341 0.09219 0.35130 0.14775
5654
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
5655
-0.03536 -0.13126 0.28663 0.16024
5656
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
5657
-0.05651 -0.02429 0.06904 0.21398
5658
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
5659
-0.07716 0.12725 -0.06567 0.20952
5660
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
5661
-0.09265 0.10046 0.21716 0.08969
5662
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
5663
-0.09480 0.02295 0.41338 0.10740
5664
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
5665
-0.02428 -0.07511 0.35519 0.11146
5666
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
5667
-0.02221 -0.12780 0.27839 0.18260
5668
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
5669
-0.02735 -0.08300 0.10681 0.20950
5670
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
5671
-0.03517 0.09228 -0.13711 0.19146
5672
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
5673
-0.03967 0.08261 -0.09590 0.13665
5674
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
5675
-0.03370 0.00637 0.19857 0.04831
5676
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
5677
0.15790 -0.37270 -0.04015 -0.09623
5678
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
5679
0.04329 -0.08508 0.04890 -0.08846
5680
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
5681
0.11203 -0.23334 -0.03616 -0.06388
5682
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
5683
-0.09217 0.15657 0.19314 -0.04173
5684
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
5685
-0.03585 0.06305 0.07767 -0.03177
5686
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
5687
0.03548 -0.06136 -0.07768 0.02992
5688
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
5689
-0.12233 0.18917 0.25741 0.02690
5690
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
5691
-0.11806 0.17097 0.24245 0.03722
5692
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
5693
-0.08977 0.12329 0.09678 0.09259
5694
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
5695
-0.04177 0.06491 -0.05174 0.10584
5696
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
5697
-0.09095 0.14719 -0.09270 0.09777
5698
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
5699
-0.10665 0.16873 0.07982 0.06456
5700
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
5701
-0.10973 0.11328 0.15708 0.19797
5702
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
5703
-0.09907 0.02981 0.21364 0.19226
5704
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
5705
-0.07885 -0.00710 0.14432 0.15675
5706
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
5707
-0.06429 -0.06214 0.17397 0.15074
5708
prteigrs : prtvol=0 or 1, do not print more k-points.
5709
5710
5711
Eight components of 2nd-order total energy (hartree) are
5712
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
5713
kin0= 2.31838446E+01 eigvalue= -1.23571949E+00 local= -1.80042312E+01
5714
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
5715
kin1= -1.78341138E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
5716
7,8,9: eventually, occupation + non-local contributions
5717
edocc= 0.00000000E+00 enl0= 4.88802273E+00 enl1= 1.70280565E-01
5718
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
5719
erelax= -8.83191662E+00
5720
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
5721
2DEtotal= -0.8831916619E+01 Ha. Also 2DEtotal= -0.240328678985E+03 eV
5722
( non-var. 2DEtotal : -8.8319166188E+00 Ha)
5723
5724
--------------------------------------------------------------------------------
5725
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
5726
Perturbation : derivative vs k along direction 3
5727
The set of symmetries contains only one element for this perturbation.
5728
symkpt : not enough symmetry to change the number of k points.
5729
5730
--------------------------------------------------------------------------------
5731
5732
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS22_WFK
5733
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
5734
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
5735
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
5736
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
5737
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
5738
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
5739
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
5740
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
5741
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
5742
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
5743
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
5744
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
5745
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
5746
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
5747
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
5748
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
5749
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
5750
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
5751
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
5752
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
5753
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
5754
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
5755
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
5756
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
5757
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
5758
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
5759
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
5760
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
5761
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
5762
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
5763
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
5764
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
5765
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
5766
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
5767
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
5768
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
5769
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
5770
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
5771
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
5772
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
5773
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
5774
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
5775
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
5776
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
5777
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
5778
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
5779
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
5780
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
5781
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
5782
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
5783
newkpt: prtvol=0 or 1, do not print more k-points.
5784
5785
--------------------------------------------------------------------------------
5786
5787
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS22_WFK
5788
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
5789
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
5790
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
5791
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
5792
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
5793
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
5794
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
5795
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
5796
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
5797
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
5798
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
5799
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
5800
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
5801
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
5802
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
5803
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
5804
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
5805
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
5806
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
5807
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
5808
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
5809
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
5810
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
5811
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
5812
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
5813
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
5814
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
5815
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
5816
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
5817
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
5818
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
5819
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
5820
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
5821
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
5822
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
5823
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
5824
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
5825
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
5826
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
5827
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
5828
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
5829
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
5830
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
5831
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
5832
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
5833
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
5834
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
5835
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
5836
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
5837
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
5838
newkpt: prtvol=0 or 1, do not print more k-points.
5839
5840
Initialisation of the first-order wave-functions :
5841
ireadwf= 0
5842
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
5843
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
5844
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
5845
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
5846
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
5847
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
5848
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
5849
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
5850
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
5851
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
5852
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
5853
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
5854
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
5855
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
5856
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
5857
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
5858
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
5859
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
5860
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
5861
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
5862
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
5863
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
5864
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
5865
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
5866
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
5867
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
5868
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
5869
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
5870
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
5871
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
5872
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
5873
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
5874
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
5875
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
5876
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
5877
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
5878
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
5879
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
5880
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
5881
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
5882
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
5883
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
5884
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
5885
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
5886
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
5887
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
5888
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
5889
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
5890
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
5891
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
5892
newkpt: prtvol=0 or 1, do not print more k-points.
5893
5894
5895
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
5896
-ETOT 1 -8.8290457104251 -8.829E+00 5.226E-01 0.000E+00
5897
ETOT 2 -8.8319151038709 -2.869E-03 2.759E-04 0.000E+00
5898
ETOT 3 -8.8319166155279 -1.512E-06 1.890E-07 0.000E+00
5899
ETOT 4 -8.8319166186276 -3.100E-09 5.334E-10 0.000E+00
5900
ETOT 5 -8.8319166186381 -1.049E-11 2.349E-12 0.000E+00
5901
ETOT 6 -8.8319166186380 5.862E-14 9.928E-15 0.000E+00
5902
ETOT 7 -8.8319166186381 -3.908E-14 4.582E-17 0.000E+00
5903
ETOT 8 -8.8319166186381 3.020E-14 1.982E-19 0.000E+00
5904
ETOT 9 -8.8319166186381 -3.553E-15 9.250E-22 0.000E+00
5905
ETOT 10 -8.8319166186381 -7.105E-15 9.952E-23 0.000E+00
5906
5907
At SCF step 10 max residual= 9.95E-23 < tolwfr= 1.00E-22 =>converged.
5908
================================================================================
5909
5910
----iterations are completed or convergence reached----
5911
5912
Mean square residual over all n,k,spin= 3.7594E-23; max= 9.9520E-23
5913
-0.0833 -0.1667 0.0000 1 6.86779E-23 kpt; spin; max resid(k); each band:
5914
1.71E-23 5.17E-23 6.87E-23 5.09E-23
5915
-0.1667 -0.0833 0.0000 1 6.66499E-23 kpt; spin; max resid(k); each band:
5916
1.72E-23 5.06E-23 6.66E-23 5.64E-23
5917
-0.0833 -0.0833 0.0833 1 3.34016E-23 kpt; spin; max resid(k); each band:
5918
1.11E-23 1.51E-23 3.34E-23 8.53E-24
5919
-0.0833 -0.3333 0.0000 1 4.05519E-23 kpt; spin; max resid(k); each band:
5920
1.54E-23 6.70E-25 1.20E-23 4.06E-23
5921
-0.1667 -0.2500 0.0000 1 9.02574E-23 kpt; spin; max resid(k); each band:
5922
4.88E-23 9.03E-23 4.45E-23 4.67E-24
5923
-0.0833 -0.2500 0.0833 1 9.36587E-23 kpt; spin; max resid(k); each band:
5924
4.82E-23 1.14E-23 9.37E-23 3.91E-23
5925
-0.2500 -0.1667 0.0000 1 8.62553E-23 kpt; spin; max resid(k); each band:
5926
4.94E-23 8.63E-23 4.42E-23 4.79E-24
5927
-0.1667 -0.1667 0.0833 1 7.95188E-23 kpt; spin; max resid(k); each band:
5928
1.24E-23 1.11E-23 7.95E-23 7.72E-23
5929
-0.0833 -0.1667 0.1667 1 4.06222E-23 kpt; spin; max resid(k); each band:
5930
4.06E-23 4.01E-24 2.95E-23 9.87E-24
5931
-0.3333 -0.0833 0.0000 1 8.67231E-23 kpt; spin; max resid(k); each band:
5932
1.56E-23 6.74E-25 8.67E-23 5.08E-24
5933
-0.2500 -0.0833 0.0833 1 9.28266E-23 kpt; spin; max resid(k); each band:
5934
4.89E-23 1.29E-23 9.28E-23 3.90E-23
5935
-0.1667 -0.0833 0.1667 1 4.10680E-23 kpt; spin; max resid(k); each band:
5936
4.11E-23 3.79E-24 9.14E-24 1.04E-23
5937
-0.0833 -0.0833 0.2500 1 6.32478E-23 kpt; spin; max resid(k); each band:
5938
2.42E-23 4.84E-23 6.32E-23 4.20E-23
5939
-0.0833 0.5000 0.0000 1 4.17315E-23 kpt; spin; max resid(k); each band:
5940
3.67E-23 3.00E-23 4.17E-23 1.62E-23
5941
-0.1667 -0.4167 0.0000 1 8.00265E-23 kpt; spin; max resid(k); each band:
5942
8.00E-23 5.82E-25 6.30E-23 3.29E-24
5943
-0.0833 -0.4167 0.0833 1 3.64249E-23 kpt; spin; max resid(k); each band:
5944
2.86E-23 2.52E-23 3.64E-23 8.22E-24
5945
-0.2500 -0.3333 0.0000 1 9.66320E-23 kpt; spin; max resid(k); each band:
5946
9.66E-23 1.65E-23 8.43E-23 6.31E-23
5947
-0.1667 -0.3333 0.0833 1 3.58826E-23 kpt; spin; max resid(k); each band:
5948
3.59E-23 6.97E-24 1.68E-23 1.46E-23
5949
-0.0833 -0.3333 0.1667 1 8.42522E-23 kpt; spin; max resid(k); each band:
5950
5.36E-23 4.33E-23 8.43E-23 3.93E-24
5951
-0.3333 -0.2500 0.0000 1 9.57056E-23 kpt; spin; max resid(k); each band:
5952
9.57E-23 1.63E-23 4.82E-24 6.22E-23
5953
-0.2500 -0.2500 0.0833 1 9.46881E-23 kpt; spin; max resid(k); each band:
5954
4.43E-23 2.67E-23 1.57E-23 9.47E-23
5955
-0.1667 -0.2500 0.1667 1 5.65413E-23 kpt; spin; max resid(k); each band:
5956
5.65E-23 1.90E-24 2.91E-23 5.29E-24
5957
-0.0833 -0.2500 0.2500 1 7.13638E-23 kpt; spin; max resid(k); each band:
5958
4.85E-23 1.60E-23 3.04E-23 7.14E-23
5959
-0.4167 -0.1667 0.0000 1 7.97627E-23 kpt; spin; max resid(k); each band:
5960
7.98E-23 5.93E-25 6.94E-23 3.22E-24
5961
-0.3333 -0.1667 0.0833 1 3.51022E-23 kpt; spin; max resid(k); each band:
5962
3.51E-23 7.28E-24 1.69E-23 1.50E-23
5963
-0.2500 -0.1667 0.1667 1 5.61230E-23 kpt; spin; max resid(k); each band:
5964
5.61E-23 1.87E-24 2.90E-23 5.62E-24
5965
-0.1667 -0.1667 0.2500 1 3.78977E-23 kpt; spin; max resid(k); each band:
5966
3.79E-23 5.71E-25 7.29E-24 4.77E-24
5967
-0.0833 -0.1667 0.3333 1 9.91716E-23 kpt; spin; max resid(k); each band:
5968
9.92E-23 3.42E-23 5.72E-23 2.20E-24
5969
0.5000 -0.0833 0.0000 1 4.22033E-23 kpt; spin; max resid(k); each band:
5970
3.68E-23 3.02E-23 4.22E-23 1.44E-23
5971
-0.4167 -0.0833 0.0833 1 3.57758E-23 kpt; spin; max resid(k); each band:
5972
2.81E-23 2.64E-23 3.58E-23 7.84E-24
5973
-0.3333 -0.0833 0.1667 1 8.46106E-23 kpt; spin; max resid(k); each band:
5974
5.38E-23 6.44E-24 8.46E-23 3.89E-24
5975
-0.2500 -0.0833 0.2500 1 6.99231E-23 kpt; spin; max resid(k); each band:
5976
4.80E-23 1.69E-23 3.02E-23 6.99E-23
5977
-0.1667 -0.0833 0.3333 1 9.84268E-23 kpt; spin; max resid(k); each band:
5978
9.84E-23 3.40E-23 5.52E-23 2.48E-24
5979
-0.0833 -0.0833 0.4167 1 8.10860E-23 kpt; spin; max resid(k); each band:
5980
1.34E-23 1.79E-23 1.62E-23 8.11E-23
5981
-0.0833 0.3333 0.0000 1 7.61494E-23 kpt; spin; max resid(k); each band:
5982
5.57E-23 2.56E-23 1.01E-23 7.61E-23
5983
-0.1667 0.4167 0.0000 1 9.25183E-23 kpt; spin; max resid(k); each band:
5984
8.12E-23 7.34E-23 4.50E-23 9.25E-23
5985
-0.0833 0.4167 0.0833 1 8.38702E-23 kpt; spin; max resid(k); each band:
5986
8.39E-23 2.33E-23 2.72E-23 1.23E-23
5987
-0.2500 0.5000 0.0000 1 4.14407E-23 kpt; spin; max resid(k); each band:
5988
2.62E-23 2.89E-23 2.09E-23 4.14E-23
5989
-0.1667 0.5000 0.0833 1 9.04584E-23 kpt; spin; max resid(k); each band:
5990
1.76E-23 3.48E-23 9.05E-23 6.56E-23
5991
-0.0833 0.5000 0.1667 1 2.67144E-23 kpt; spin; max resid(k); each band:
5992
1.22E-23 2.67E-23 2.24E-24 3.50E-24
5993
-0.3333 -0.4167 0.0000 1 6.54978E-23 kpt; spin; max resid(k); each band:
5994
6.55E-23 1.37E-23 2.29E-23 1.82E-23
5995
-0.2500 -0.4167 0.0833 1 7.14780E-23 kpt; spin; max resid(k); each band:
5996
1.90E-23 7.15E-23 4.60E-23 6.24E-23
5997
-0.1667 -0.4167 0.1667 1 6.19060E-23 kpt; spin; max resid(k); each band:
5998
2.32E-23 6.19E-23 1.56E-23 3.46E-24
5999
-0.0833 -0.4167 0.2500 1 8.48616E-23 kpt; spin; max resid(k); each band:
6000
4.17E-23 8.49E-23 4.51E-23 2.32E-23
6001
-0.4167 -0.3333 0.0000 1 6.42158E-23 kpt; spin; max resid(k); each band:
6002
6.42E-23 1.31E-23 2.66E-23 1.80E-23
6003
-0.3333 -0.3333 0.0833 1 9.03628E-23 kpt; spin; max resid(k); each band:
6004
2.41E-23 4.18E-23 1.37E-24 9.04E-23
6005
-0.2500 -0.3333 0.1667 1 8.31930E-23 kpt; spin; max resid(k); each band:
6006
7.60E-23 8.32E-23 2.39E-23 1.46E-23
6007
-0.1667 -0.3333 0.2500 1 5.55798E-23 kpt; spin; max resid(k); each band:
6008
5.56E-23 1.63E-23 1.70E-23 7.72E-24
6009
-0.0833 -0.3333 0.3333 1 5.36883E-23 kpt; spin; max resid(k); each band:
6010
5.37E-23 1.90E-23 1.10E-23 1.72E-23
6011
0.5000 -0.2500 0.0000 1 4.12498E-23 kpt; spin; max resid(k); each band:
6012
2.59E-23 2.94E-23 2.15E-23 4.12E-23
6013
outwf : prtvol=0 or 1, do not print more k-points.
6014
6015
loper3 : ek2= 1.6740062958E+01
6016
f-sum rule ratio= 1.0653552407E+00 (note : ecutsm/=0)
6017
Expectation of eigenvalue derivatives (hartree) for nkpt= 432 k points:
6018
(in case of degenerate eigenvalues, averaged derivative)
6019
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
6020
0.06010 -0.23633 -0.10695 -0.15365
6021
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
6022
0.06015 -0.23580 -0.11002 -0.15133
6023
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
6024
0.09965 -0.54113 -0.11390 -0.07786
6025
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
6026
0.08046 -0.14896 0.06228 -0.34230
6027
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
6028
0.09477 -0.23370 -0.11979 -0.16372
6029
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
6030
0.12278 -0.22456 -0.39753 -0.04998
6031
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
6032
0.09482 -0.23305 -0.08191 -0.20238
6033
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
6034
0.12991 -0.43698 -0.14821 -0.10253
6035
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
6036
0.15383 -0.45278 -0.15519 -0.10631
6037
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
6038
0.08060 -0.14924 0.02306 -0.30299
6039
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
6040
0.12287 -0.22390 -0.39856 -0.04955
6041
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
6042
0.15386 -0.45104 -0.15758 -0.10576
6043
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
6044
0.16800 -0.46271 -0.09186 -0.08148
6045
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
6046
0.03370 -0.00637 -0.19857 -0.04831
6047
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
6048
0.09265 -0.10046 -0.21716 -0.08969
6049
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
6050
0.09480 -0.02295 -0.41338 -0.10740
6051
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
6052
0.11464 -0.21462 -0.12424 -0.10437
6053
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
6054
0.13221 -0.17636 -0.31613 -0.10437
6055
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
6056
0.13341 -0.09219 -0.35130 -0.14775
6057
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
6058
0.11468 -0.21389 -0.12490 -0.10458
6059
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
6060
0.14247 -0.31534 -0.21964 -0.06828
6061
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
6062
0.15285 -0.32846 -0.18096 -0.09898
6063
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
6064
0.14124 -0.26881 -0.10488 -0.13066
6065
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
6066
0.09272 -0.10052 -0.21725 -0.08964
6067
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
6068
0.13224 -0.17525 -0.31943 -0.10224
6069
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
6070
0.15285 -0.32693 -0.18306 -0.09854
6071
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
6072
0.14989 -0.33328 -0.15731 -0.00654
6073
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
6074
0.11218 -0.23431 -0.03695 -0.06171
6075
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
6076
0.03367 -0.00638 -0.19846 -0.04839
6077
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
6078
0.09479 -0.02301 -0.41467 -0.10588
6079
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
6080
0.13339 -0.09123 -0.35277 -0.14730
6081
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
6082
0.14116 -0.26661 -0.10752 -0.13043
6083
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
6084
0.11210 -0.23371 -0.03744 -0.06203
6085
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
6086
0.04305 -0.08814 -0.05577 0.03050
6087
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
6088
-0.03077 0.13917 -0.19338 0.01799
6089
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
6090
0.02024 0.06911 -0.22793 -0.03397
6091
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
6092
0.02259 0.12710 -0.27707 -0.18392
6093
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
6094
0.07832 -0.04757 -0.18146 -0.05690
6095
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
6096
0.07360 0.04189 -0.26108 -0.19901
6097
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
6098
0.06579 0.09186 -0.28229 -0.18987
6099
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
6100
0.10665 -0.16873 -0.07982 -0.06456
6101
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
6102
0.10973 -0.11328 -0.15708 -0.19797
6103
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
6104
0.09907 -0.02981 -0.21364 -0.19226
6105
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
6106
0.07885 0.00710 -0.14432 -0.15675
6107
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
6108
0.10662 -0.16794 -0.08077 -0.06453
6109
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
6110
0.12233 -0.18917 -0.25741 -0.02690
6111
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
6112
0.11806 -0.17097 -0.24245 -0.03722
6113
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
6114
0.08977 -0.12329 -0.09678 -0.09259
6115
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
6116
0.04177 -0.06491 0.05174 -0.10584
6117
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
6118
0.07819 -0.04679 -0.18236 -0.05671
6119
prteigrs : prtvol=0 or 1, do not print more k-points.
6120
6121
6122
Eight components of 2nd-order total energy (hartree) are
6123
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
6124
kin0= 2.31838446E+01 eigvalue= -1.23571949E+00 local= -1.80042312E+01
6125
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
6126
kin1= -1.78341138E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
6127
7,8,9: eventually, occupation + non-local contributions
6128
edocc= 0.00000000E+00 enl0= 4.88802273E+00 enl1= 1.70280565E-01
6129
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
6130
erelax= -8.83191662E+00
6131
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
6132
2DEtotal= -0.8831916619E+01 Ha. Also 2DEtotal= -0.240328678982E+03 eV
6133
( non-var. 2DEtotal : -8.8319166186E+00 Ha)
6134
================================================================================
6135
6136
---- first-order wavefunction calculations are completed ----
6137
6138
6139
Total localisation tensor (bohr^2) in cartesian coordinates
6140
WARNING : still subject to testing - especially symmetries.
6141
direction matrix element
6142
alpha beta real part imaginary part
6143
1 1 3.7288421533 0.0000000000
6144
1 2 1.8644210766 0.0000000000
6145
1 3 1.8644210767 0.0000000000
6146
2 1 1.8644210766 0.0000000000
6147
2 2 3.7283075736 0.0000000000
6148
2 3 1.8638864969 0.0000000000
6149
3 1 1.8644210767 0.0000000000
6150
3 2 1.8638864969 0.0000000000
6151
3 3 3.7283075736 0.0000000000
6152
6153
WARNING : Localization tensor in reciprocal space incomplete,
6154
transformation to cartesian coordinates may be wrong.
6155
6156
respfn : d/dk was computed, but no 2DTE, so no DDB output.
6157
6158
================================================================================
6159
== DATASET 24 ==================================================================
6160
6161
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
6162
6163
mkfilename : getddk/=0, take file _1WF from output of DATASET 23.
6164
6165
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
6166
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
6167
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
6168
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
6169
Unit cell volume ucvol= 3.0109659E+02 bohr^3
6170
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
6171
6172
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
6173
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
6174
--------------------------------------------------------------------------------
6175
6176
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS22_WFK
6177
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
6178
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
6179
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
6180
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
6181
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
6182
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
6183
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
6184
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
6185
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
6186
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
6187
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
6188
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
6189
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
6190
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
6191
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
6192
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
6193
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
6194
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
6195
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
6196
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
6197
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
6198
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
6199
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
6200
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
6201
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
6202
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
6203
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
6204
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
6205
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
6206
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
6207
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
6208
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
6209
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
6210
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
6211
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
6212
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
6213
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
6214
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
6215
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
6216
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
6217
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
6218
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
6219
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
6220
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
6221
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
6222
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
6223
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
6224
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
6225
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
6226
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
6227
newkpt: prtvol=0 or 1, do not print more k-points.
6228
6229
6230
==> initialize data related to q vector <==
6231
6232
The list of irreducible perturbations for this q vector is:
6233
1) idir= 1 ipert= 4
6234
2) idir= 2 ipert= 4
6235
6236
================================================================================
6237
6238
--------------------------------------------------------------------------------
6239
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
6240
Perturbation : homogeneous electric field along direction 1
6241
The set of symmetries contains only one element for this perturbation.
6242
symkpt : not enough symmetry to change the number of k points.
6243
6244
--------------------------------------------------------------------------------
6245
6246
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS22_WFK
6247
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
6248
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
6249
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
6250
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
6251
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
6252
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
6253
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
6254
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
6255
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
6256
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
6257
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
6258
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
6259
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
6260
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
6261
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
6262
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
6263
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
6264
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
6265
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
6266
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
6267
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
6268
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
6269
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
6270
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
6271
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
6272
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
6273
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
6274
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
6275
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
6276
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
6277
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
6278
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
6279
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
6280
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
6281
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
6282
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
6283
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
6284
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
6285
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
6286
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
6287
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
6288
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
6289
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
6290
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
6291
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
6292
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
6293
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
6294
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
6295
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
6296
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
6297
newkpt: prtvol=0 or 1, do not print more k-points.
6298
6299
--------------------------------------------------------------------------------
6300
6301
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS22_WFK
6302
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
6303
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
6304
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
6305
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
6306
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
6307
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
6308
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
6309
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
6310
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
6311
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
6312
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
6313
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
6314
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
6315
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
6316
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
6317
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
6318
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
6319
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
6320
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
6321
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
6322
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
6323
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
6324
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
6325
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
6326
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
6327
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
6328
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
6329
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
6330
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
6331
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
6332
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
6333
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
6334
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
6335
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
6336
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
6337
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
6338
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
6339
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
6340
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
6341
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
6342
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
6343
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
6344
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
6345
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
6346
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
6347
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
6348
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
6349
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
6350
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
6351
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
6352
newkpt: prtvol=0 or 1, do not print more k-points.
6353
6354
Initialisation of the first-order wave-functions :
6355
ireadwf= 0
6356
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
6357
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
6358
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
6359
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
6360
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
6361
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
6362
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
6363
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
6364
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
6365
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
6366
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
6367
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
6368
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
6369
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
6370
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
6371
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
6372
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
6373
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
6374
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
6375
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
6376
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
6377
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
6378
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
6379
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
6380
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
6381
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
6382
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
6383
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
6384
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
6385
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
6386
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
6387
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
6388
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
6389
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
6390
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
6391
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
6392
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
6393
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
6394
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
6395
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
6396
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
6397
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
6398
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
6399
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
6400
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
6401
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
6402
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
6403
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
6404
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
6405
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
6406
newkpt: prtvol=0 or 1, do not print more k-points.
6407
6408
-loper3 : read the ddk wavefunctions from file: alaso_fdiff_DS23_1WF7
6409
6410
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
6411
-ETOT 1 -210.29004726447 -2.103E+02 2.941E+00 3.441E+03
6412
ETOT 2 -223.98603764108 -1.370E+01 1.128E-02 2.301E+01
6413
ETOT 3 -224.10379570701 -1.178E-01 1.875E-04 1.881E+00
6414
ETOT 4 -224.10885206507 -5.056E-03 3.493E-06 5.616E-02
6415
ETOT 5 -224.10895187127 -9.981E-05 1.038E-07 1.274E-03
6416
ETOT 6 -224.10895420146 -2.330E-06 1.633E-09 1.504E-04
6417
ETOT 7 -224.10895425369 -5.223E-08 5.092E-11 9.607E-05
6418
ETOT 8 -224.10895446131 -2.076E-07 1.589E-10 9.439E-06
6419
ETOT 9 -224.10895448289 -2.159E-08 2.075E-11 2.988E-08
6420
ETOT 10 -224.10895448295 -5.792E-11 4.372E-14 1.446E-09
6421
ETOT 11 -224.10895448296 -3.695E-12 2.036E-15 3.580E-10
6422
ETOT 12 -224.10895448296 -8.811E-13 8.891E-16 1.194E-11
6423
ETOT 13 -224.10895448296 2.274E-13 2.578E-17 1.540E-13
6424
6425
At SCF step 13, etot is converged :
6426
for the second time, diff in etot= 2.274E-13 < toldfe= 1.000E-12
6427
-open ddk wf file :alaso_fdiff_DS23_1WF7
6428
-open ddk wf file :alaso_fdiff_DS23_1WF8
6429
-open ddk wf file :alaso_fdiff_DS23_1WF9
6430
================================================================================
6431
6432
----iterations are completed or convergence reached----
6433
6434
Mean square residual over all n,k,spin= 7.7192E-18; max= 2.5782E-17
6435
-0.0833 -0.1667 0.0000 1 1.36592E-17 kpt; spin; max resid(k); each band:
6436
1.37E-17 9.41E-18 5.57E-18 7.95E-18
6437
-0.1667 -0.0833 0.0000 1 5.37562E-18 kpt; spin; max resid(k); each band:
6438
2.57E-18 3.17E-18 5.38E-18 4.51E-18
6439
-0.0833 -0.0833 0.0833 1 5.18326E-18 kpt; spin; max resid(k); each band:
6440
1.79E-18 2.05E-18 5.18E-18 3.00E-18
6441
-0.0833 -0.3333 0.0000 1 1.31387E-17 kpt; spin; max resid(k); each band:
6442
1.31E-17 9.59E-18 3.61E-18 3.31E-18
6443
-0.1667 -0.2500 0.0000 1 9.14160E-18 kpt; spin; max resid(k); each band:
6444
1.71E-18 9.14E-18 4.04E-18 4.78E-18
6445
-0.0833 -0.2500 0.0833 1 1.66258E-17 kpt; spin; max resid(k); each band:
6446
1.29E-17 8.57E-18 1.66E-17 2.75E-18
6447
-0.2500 -0.1667 0.0000 1 5.21059E-18 kpt; spin; max resid(k); each band:
6448
2.09E-18 1.17E-18 1.53E-18 5.21E-18
6449
-0.1667 -0.1667 0.0833 1 1.00928E-17 kpt; spin; max resid(k); each band:
6450
1.67E-18 1.01E-17 1.67E-18 2.13E-18
6451
-0.0833 -0.1667 0.1667 1 1.47746E-17 kpt; spin; max resid(k); each band:
6452
1.10E-17 7.93E-18 1.48E-17 1.64E-18
6453
-0.3333 -0.0833 0.0000 1 6.76760E-18 kpt; spin; max resid(k); each band:
6454
2.82E-18 1.63E-18 6.77E-18 3.40E-18
6455
-0.2500 -0.0833 0.0833 1 2.28779E-18 kpt; spin; max resid(k); each band:
6456
2.29E-18 1.26E-18 1.59E-18 1.27E-18
6457
-0.1667 -0.0833 0.1667 1 9.64274E-18 kpt; spin; max resid(k); each band:
6458
1.67E-18 9.64E-18 1.72E-18 1.51E-18
6459
-0.0833 -0.0833 0.2500 1 1.34536E-17 kpt; spin; max resid(k); each band:
6460
1.16E-17 8.53E-18 1.68E-18 1.35E-17
6461
-0.0833 0.5000 0.0000 1 1.40725E-17 kpt; spin; max resid(k); each band:
6462
1.41E-17 1.10E-17 2.77E-18 4.70E-18
6463
-0.1667 -0.4167 0.0000 1 1.08110E-17 kpt; spin; max resid(k); each band:
6464
1.79E-18 1.08E-17 2.21E-18 4.20E-18
6465
-0.0833 -0.4167 0.0833 1 1.58386E-17 kpt; spin; max resid(k); each band:
6466
1.30E-17 1.02E-17 1.58E-17 1.82E-18
6467
-0.2500 -0.3333 0.0000 1 9.47734E-18 kpt; spin; max resid(k); each band:
6468
1.82E-18 9.48E-18 3.39E-18 3.78E-18
6469
-0.1667 -0.3333 0.0833 1 1.65963E-17 kpt; spin; max resid(k); each band:
6470
1.55E-18 9.69E-18 1.66E-17 1.15E-17
6471
-0.0833 -0.3333 0.1667 1 1.33649E-17 kpt; spin; max resid(k); each band:
6472
1.08E-17 9.72E-18 1.17E-17 1.34E-17
6473
-0.3333 -0.2500 0.0000 1 1.61799E-17 kpt; spin; max resid(k); each band:
6474
2.18E-18 1.04E-17 1.62E-17 3.66E-18
6475
-0.2500 -0.2500 0.0833 1 1.02356E-17 kpt; spin; max resid(k); each band:
6476
1.84E-18 8.51E-18 1.02E-17 2.86E-18
6477
-0.1667 -0.2500 0.1667 1 1.41994E-17 kpt; spin; max resid(k); each band:
6478
1.48E-18 7.87E-18 1.42E-17 1.71E-18
6479
-0.0833 -0.2500 0.2500 1 1.17869E-17 kpt; spin; max resid(k); each band:
6480
9.85E-18 8.91E-18 1.07E-17 1.18E-17
6481
-0.4167 -0.1667 0.0000 1 1.22813E-17 kpt; spin; max resid(k); each band:
6482
3.15E-18 1.14E-18 1.23E-17 4.23E-18
6483
-0.3333 -0.1667 0.0833 1 1.36322E-17 kpt; spin; max resid(k); each band:
6484
2.51E-18 1.16E-17 9.91E-18 1.36E-17
6485
-0.2500 -0.1667 0.1667 1 1.67845E-17 kpt; spin; max resid(k); each band:
6486
2.09E-18 8.37E-18 1.15E-17 1.68E-17
6487
-0.1667 -0.1667 0.2500 1 1.50485E-17 kpt; spin; max resid(k); each band:
6488
1.74E-18 8.16E-18 1.30E-17 1.50E-17
6489
-0.0833 -0.1667 0.3333 1 1.22497E-17 kpt; spin; max resid(k); each band:
6490
1.04E-17 9.47E-18 1.22E-17 1.20E-17
6491
0.5000 -0.0833 0.0000 1 4.76342E-18 kpt; spin; max resid(k); each band:
6492
3.28E-18 1.16E-18 4.35E-18 4.76E-18
6493
-0.4167 -0.0833 0.0833 1 1.28605E-17 kpt; spin; max resid(k); each band:
6494
3.11E-18 1.12E-18 1.29E-17 9.44E-18
6495
-0.3333 -0.0833 0.1667 1 1.23959E-17 kpt; spin; max resid(k); each band:
6496
2.75E-18 1.24E-17 1.04E-17 1.61E-18
6497
-0.2500 -0.0833 0.2500 1 1.21692E-17 kpt; spin; max resid(k); each band:
6498
2.36E-18 9.18E-18 1.22E-17 1.86E-18
6499
-0.1667 -0.0833 0.3333 1 1.44820E-17 kpt; spin; max resid(k); each band:
6500
1.82E-18 9.20E-18 1.45E-17 1.78E-18
6501
-0.0833 -0.0833 0.4167 1 1.08999E-17 kpt; spin; max resid(k); each band:
6502
1.09E-17 1.02E-17 1.35E-18 1.89E-18
6503
-0.0833 0.3333 0.0000 1 9.18963E-18 kpt; spin; max resid(k); each band:
6504
1.65E-18 9.19E-18 1.87E-18 5.74E-18
6505
-0.1667 0.4167 0.0000 1 1.46722E-17 kpt; spin; max resid(k); each band:
6506
2.21E-18 1.07E-17 1.47E-17 5.03E-18
6507
-0.0833 0.4167 0.0833 1 1.46897E-17 kpt; spin; max resid(k); each band:
6508
1.81E-18 9.25E-18 1.47E-17 1.74E-18
6509
-0.2500 0.5000 0.0000 1 1.45511E-17 kpt; spin; max resid(k); each band:
6510
1.99E-18 1.11E-17 1.46E-17 4.02E-18
6511
-0.1667 0.5000 0.0833 1 1.28333E-17 kpt; spin; max resid(k); each band:
6512
1.72E-18 1.06E-17 1.25E-17 1.28E-17
6513
-0.0833 0.5000 0.1667 1 1.46226E-17 kpt; spin; max resid(k); each band:
6514
1.70E-18 9.24E-18 1.09E-17 1.46E-17
6515
-0.3333 -0.4167 0.0000 1 2.10951E-17 kpt; spin; max resid(k); each band:
6516
2.01E-18 9.66E-18 2.11E-17 3.45E-18
6517
-0.2500 -0.4167 0.0833 1 1.51798E-17 kpt; spin; max resid(k); each band:
6518
1.62E-18 1.03E-17 1.52E-17 9.00E-18
6519
-0.1667 -0.4167 0.1667 1 1.14742E-17 kpt; spin; max resid(k); each band:
6520
1.08E-18 1.02E-17 1.07E-17 1.15E-17
6521
-0.0833 -0.4167 0.2500 1 1.13683E-17 kpt; spin; max resid(k); each band:
6522
1.34E-18 9.67E-18 8.81E-18 1.14E-17
6523
-0.4167 -0.3333 0.0000 1 1.57173E-17 kpt; spin; max resid(k); each band:
6524
2.45E-18 9.55E-18 1.57E-17 3.29E-18
6525
-0.3333 -0.3333 0.0833 1 1.07210E-17 kpt; spin; max resid(k); each band:
6526
2.07E-18 8.36E-18 1.07E-17 3.60E-18
6527
-0.2500 -0.3333 0.1667 1 1.27440E-17 kpt; spin; max resid(k); each band:
6528
1.46E-18 8.37E-18 1.27E-17 1.15E-17
6529
-0.1667 -0.3333 0.2500 1 1.11040E-17 kpt; spin; max resid(k); each band:
6530
1.11E-17 8.86E-18 9.95E-18 9.36E-18
6531
-0.0833 -0.3333 0.3333 1 1.13923E-17 kpt; spin; max resid(k); each band:
6532
1.14E-17 9.00E-18 8.44E-18 1.04E-17
6533
0.5000 -0.2500 0.0000 1 1.12085E-17 kpt; spin; max resid(k); each band:
6534
3.13E-18 9.80E-19 1.12E-17 3.96E-18
6535
outwf : prtvol=0 or 1, do not print more k-points.
6536
6537
6538
Seven components of 2nd-order total energy (hartree) are
6539
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
6540
kin0= 7.12164929E+02 eigvalue= -6.10637741E+01 local= -6.49976483E+02
6541
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
6542
dotwf= -4.48217909E+02 Hartree= 3.11992208E+01 xc= -1.66017519E+01
6543
7,8,9: eventually, occupation + non-local contributions
6544
edocc= 0.00000000E+00 enl0= 2.08386814E+02 enl1= 0.00000000E+00
6545
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
6546
erelax= -2.24108954E+02
6547
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
6548
2DEtotal= -0.2241089545E+03 Ha. Also 2DEtotal= -0.609831493033E+04 eV
6549
( non-var. 2DEtotal : -2.2410895452E+02 Ha)
6550
6551
--------------------------------------------------------------------------------
6552
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
6553
Perturbation : homogeneous electric field along direction 2
6554
The set of symmetries contains only one element for this perturbation.
6555
symkpt : not enough symmetry to change the number of k points.
6556
6557
--------------------------------------------------------------------------------
6558
6559
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS22_WFK
6560
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
6561
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
6562
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
6563
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
6564
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
6565
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
6566
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
6567
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
6568
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
6569
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
6570
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
6571
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
6572
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
6573
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
6574
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
6575
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
6576
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
6577
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
6578
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
6579
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
6580
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
6581
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
6582
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
6583
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
6584
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
6585
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
6586
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
6587
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
6588
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
6589
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
6590
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
6591
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
6592
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
6593
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
6594
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
6595
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
6596
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
6597
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
6598
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
6599
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
6600
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
6601
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
6602
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
6603
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
6604
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
6605
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
6606
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
6607
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
6608
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
6609
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
6610
newkpt: prtvol=0 or 1, do not print more k-points.
6611
6612
--------------------------------------------------------------------------------
6613
6614
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS22_WFK
6615
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
6616
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
6617
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
6618
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
6619
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
6620
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
6621
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
6622
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
6623
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
6624
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
6625
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
6626
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
6627
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
6628
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
6629
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
6630
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
6631
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
6632
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
6633
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
6634
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
6635
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
6636
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
6637
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
6638
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
6639
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
6640
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
6641
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
6642
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
6643
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
6644
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
6645
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
6646
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
6647
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
6648
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
6649
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
6650
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
6651
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
6652
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
6653
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
6654
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
6655
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
6656
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
6657
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
6658
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
6659
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
6660
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
6661
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
6662
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
6663
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
6664
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
6665
newkpt: prtvol=0 or 1, do not print more k-points.
6666
6667
Initialisation of the first-order wave-functions :
6668
ireadwf= 0
6669
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
6670
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
6671
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
6672
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
6673
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
6674
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
6675
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
6676
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
6677
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
6678
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
6679
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
6680
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
6681
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
6682
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
6683
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
6684
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
6685
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
6686
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
6687
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
6688
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
6689
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
6690
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
6691
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
6692
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
6693
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
6694
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
6695
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
6696
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
6697
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
6698
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
6699
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
6700
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
6701
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
6702
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
6703
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
6704
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
6705
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
6706
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
6707
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
6708
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
6709
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
6710
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
6711
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
6712
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
6713
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
6714
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
6715
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
6716
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
6717
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
6718
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
6719
newkpt: prtvol=0 or 1, do not print more k-points.
6720
6721
-loper3 : read the ddk wavefunctions from file: alaso_fdiff_DS23_1WF8
6722
6723
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
6724
-ETOT 1 -210.79824840815 -2.108E+02 3.001E+00 3.427E+03
6725
ETOT 2 -224.32973024725 -1.353E+01 1.275E-02 4.307E+01
6726
ETOT 3 -224.54660179783 -2.169E-01 3.630E-04 2.870E+00
6727
ETOT 4 -224.55667974759 -1.008E-02 6.713E-06 5.011E-02
6728
ETOT 5 -224.55677678461 -9.704E-05 1.007E-07 1.160E-03
6729
ETOT 6 -224.55677931428 -2.530E-06 2.104E-09 1.142E-04
6730
ETOT 7 -224.55677956192 -2.476E-07 1.962E-10 1.126E-05
6731
ETOT 8 -224.55677958621 -2.429E-08 1.982E-11 1.124E-06
6732
ETOT 9 -224.55677958861 -2.401E-09 1.830E-12 1.131E-07
6733
ETOT 10 -224.55677958885 -2.381E-10 1.869E-13 1.144E-08
6734
ETOT 11 -224.55677958888 -2.427E-11 1.762E-14 1.163E-09
6735
ETOT 12 -224.55677958888 -3.752E-12 1.822E-15 1.186E-10
6736
ETOT 13 -224.55677958888 -9.095E-13 1.760E-16 1.212E-11
6737
ETOT 14 -224.55677958888 -1.705E-13 1.814E-17 1.243E-12
6738
6739
At SCF step 14, etot is converged :
6740
for the second time, diff in etot= 1.705E-13 < toldfe= 1.000E-12
6741
-open ddk wf file :alaso_fdiff_DS23_1WF7
6742
-open ddk wf file :alaso_fdiff_DS23_1WF8
6743
-open ddk wf file :alaso_fdiff_DS23_1WF9
6744
================================================================================
6745
6746
----iterations are completed or convergence reached----
6747
6748
Mean square residual over all n,k,spin= 6.1967E-18; max= 1.8139E-17
6749
-0.0833 -0.1667 0.0000 1 3.31899E-18 kpt; spin; max resid(k); each band:
6750
2.47E-18 1.20E-18 1.58E-18 3.32E-18
6751
-0.1667 -0.0833 0.0000 1 4.06127E-18 kpt; spin; max resid(k); each band:
6752
2.63E-18 1.56E-18 1.39E-18 4.06E-18
6753
-0.0833 -0.0833 0.0833 1 2.65661E-18 kpt; spin; max resid(k); each band:
6754
2.54E-18 1.57E-18 2.38E-18 2.66E-18
6755
-0.0833 -0.3333 0.0000 1 7.50097E-18 kpt; spin; max resid(k); each band:
6756
1.09E-18 7.50E-18 2.75E-18 2.40E-18
6757
-0.1667 -0.2500 0.0000 1 8.47109E-18 kpt; spin; max resid(k); each band:
6758
1.60E-18 8.47E-18 2.99E-18 7.28E-18
6759
-0.0833 -0.2500 0.0833 1 6.27332E-18 kpt; spin; max resid(k); each band:
6760
1.23E-18 6.27E-18 1.79E-18 2.20E-18
6761
-0.2500 -0.1667 0.0000 1 7.50449E-18 kpt; spin; max resid(k); each band:
6762
1.99E-18 9.83E-19 1.42E-18 7.50E-18
6763
-0.1667 -0.1667 0.0833 1 1.05541E-17 kpt; spin; max resid(k); each band:
6764
1.83E-18 1.06E-17 1.57E-18 1.31E-18
6765
-0.0833 -0.1667 0.1667 1 9.36646E-18 kpt; spin; max resid(k); each band:
6766
1.52E-18 9.37E-18 1.56E-18 1.35E-18
6767
-0.3333 -0.0833 0.0000 1 1.22935E-17 kpt; spin; max resid(k); each band:
6768
2.05E-18 1.23E-17 7.57E-18 2.19E-18
6769
-0.2500 -0.0833 0.0833 1 1.14974E-17 kpt; spin; max resid(k); each band:
6770
1.94E-18 1.15E-17 1.23E-18 1.71E-18
6771
-0.1667 -0.0833 0.1667 1 1.29339E-17 kpt; spin; max resid(k); each band:
6772
1.29E-17 9.94E-18 1.57E-18 1.80E-18
6773
-0.0833 -0.0833 0.2500 1 1.05267E-17 kpt; spin; max resid(k); each band:
6774
1.78E-18 1.05E-17 1.57E-18 1.96E-18
6775
-0.0833 0.5000 0.0000 1 7.86930E-18 kpt; spin; max resid(k); each band:
6776
7.87E-18 8.25E-19 3.17E-18 7.53E-18
6777
-0.1667 -0.4167 0.0000 1 8.91302E-18 kpt; spin; max resid(k); each band:
6778
8.91E-18 7.85E-19 2.07E-18 4.99E-18
6779
-0.0833 -0.4167 0.0833 1 8.93719E-18 kpt; spin; max resid(k); each band:
6780
8.21E-18 8.41E-19 1.63E-18 8.94E-18
6781
-0.2500 -0.3333 0.0000 1 8.95313E-18 kpt; spin; max resid(k); each band:
6782
1.35E-18 8.95E-18 3.10E-18 4.07E-18
6783
-0.1667 -0.3333 0.0833 1 1.57280E-17 kpt; spin; max resid(k); each band:
6784
9.41E-18 7.97E-18 1.57E-17 1.80E-18
6785
-0.0833 -0.3333 0.1667 1 1.25571E-17 kpt; spin; max resid(k); each band:
6786
8.94E-18 1.01E-17 1.26E-17 9.48E-18
6787
-0.3333 -0.2500 0.0000 1 1.25248E-17 kpt; spin; max resid(k); each band:
6788
1.56E-18 1.25E-17 1.22E-18 4.38E-18
6789
-0.2500 -0.2500 0.0833 1 1.02969E-17 kpt; spin; max resid(k); each band:
6790
1.49E-18 1.03E-17 6.13E-18 1.68E-18
6791
-0.1667 -0.2500 0.1667 1 1.08641E-17 kpt; spin; max resid(k); each band:
6792
1.09E-17 9.25E-18 9.61E-18 1.40E-18
6793
-0.0833 -0.2500 0.2500 1 1.06312E-17 kpt; spin; max resid(k); each band:
6794
9.63E-18 1.06E-17 9.45E-18 9.17E-18
6795
-0.4167 -0.1667 0.0000 1 1.41432E-17 kpt; spin; max resid(k); each band:
6796
7.93E-18 1.41E-17 1.16E-18 5.37E-18
6797
-0.3333 -0.1667 0.0833 1 1.26323E-17 kpt; spin; max resid(k); each band:
6798
8.88E-18 1.26E-17 9.79E-18 8.40E-18
6799
-0.2500 -0.1667 0.1667 1 1.11052E-17 kpt; spin; max resid(k); each band:
6800
1.11E-17 1.03E-17 1.03E-17 1.03E-17
6801
-0.1667 -0.1667 0.2500 1 9.53100E-18 kpt; spin; max resid(k); each band:
6802
1.44E-18 9.53E-18 1.24E-18 9.08E-18
6803
-0.0833 -0.1667 0.3333 1 1.05636E-17 kpt; spin; max resid(k); each band:
6804
1.06E-17 1.04E-17 1.31E-18 7.37E-18
6805
0.5000 -0.0833 0.0000 1 1.17923E-17 kpt; spin; max resid(k); each band:
6806
1.08E-17 1.18E-17 2.17E-18 5.12E-18
6807
-0.4167 -0.0833 0.0833 1 1.27129E-17 kpt; spin; max resid(k); each band:
6808
9.28E-18 1.27E-17 9.32E-18 1.24E-18
6809
-0.3333 -0.0833 0.1667 1 1.20929E-17 kpt; spin; max resid(k); each band:
6810
8.86E-18 1.21E-17 7.56E-18 1.27E-18
6811
-0.2500 -0.0833 0.2500 1 1.12003E-17 kpt; spin; max resid(k); each band:
6812
9.36E-18 1.12E-17 8.66E-18 1.24E-18
6813
-0.1667 -0.0833 0.3333 1 1.05098E-17 kpt; spin; max resid(k); each band:
6814
1.04E-17 1.05E-17 8.81E-18 1.27E-18
6815
-0.0833 -0.0833 0.4167 1 1.14145E-17 kpt; spin; max resid(k); each band:
6816
1.14E-17 9.92E-18 1.81E-18 1.28E-18
6817
-0.0833 0.3333 0.0000 1 1.00543E-17 kpt; spin; max resid(k); each band:
6818
1.01E-17 9.13E-18 2.45E-18 1.26E-18
6819
-0.1667 0.4167 0.0000 1 1.63806E-17 kpt; spin; max resid(k); each band:
6820
7.93E-18 9.69E-19 1.64E-17 6.01E-18
6821
-0.0833 0.4167 0.0833 1 8.20355E-18 kpt; spin; max resid(k); each band:
6822
8.20E-18 8.42E-19 1.63E-18 1.36E-18
6823
-0.2500 0.5000 0.0000 1 1.78650E-17 kpt; spin; max resid(k); each band:
6824
7.65E-18 1.03E-18 1.79E-17 3.70E-18
6825
-0.1667 0.5000 0.0833 1 1.47490E-17 kpt; spin; max resid(k); each band:
6826
6.79E-18 1.01E-18 1.47E-17 6.13E-18
6827
-0.0833 0.5000 0.1667 1 1.48332E-17 kpt; spin; max resid(k); each band:
6828
6.79E-18 1.01E-18 1.48E-17 6.18E-18
6829
-0.3333 -0.4167 0.0000 1 3.09729E-18 kpt; spin; max resid(k); each band:
6830
1.20E-18 9.91E-19 2.89E-18 3.10E-18
6831
-0.2500 -0.4167 0.0833 1 1.52884E-17 kpt; spin; max resid(k); each band:
6832
7.58E-18 9.26E-19 1.53E-17 7.05E-18
6833
-0.1667 -0.4167 0.1667 1 1.01180E-17 kpt; spin; max resid(k); each band:
6834
5.97E-18 9.19E-19 1.01E-17 8.07E-18
6835
-0.0833 -0.4167 0.2500 1 1.05390E-17 kpt; spin; max resid(k); each band:
6836
5.98E-18 1.08E-18 1.05E-17 5.56E-18
6837
-0.4167 -0.3333 0.0000 1 3.38108E-18 kpt; spin; max resid(k); each band:
6838
1.36E-18 1.23E-18 1.67E-18 3.38E-18
6839
-0.3333 -0.3333 0.0833 1 4.58680E-18 kpt; spin; max resid(k); each band:
6840
1.23E-18 9.79E-19 4.59E-18 2.35E-18
6841
-0.2500 -0.3333 0.1667 1 1.11406E-17 kpt; spin; max resid(k); each band:
6842
8.74E-18 1.11E-17 6.73E-18 1.66E-18
6843
-0.1667 -0.3333 0.2500 1 1.25772E-17 kpt; spin; max resid(k); each band:
6844
6.52E-18 1.26E-17 7.33E-18 1.05E-17
6845
-0.0833 -0.3333 0.3333 1 6.79303E-18 kpt; spin; max resid(k); each band:
6846
6.15E-18 1.27E-18 6.79E-18 6.17E-18
6847
0.5000 -0.2500 0.0000 1 8.07872E-18 kpt; spin; max resid(k); each band:
6848
6.23E-18 1.53E-18 8.08E-18 4.25E-18
6849
outwf : prtvol=0 or 1, do not print more k-points.
6850
6851
6852
Seven components of 2nd-order total energy (hartree) are
6853
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
6854
kin0= 7.15786433E+02 eigvalue= -6.20227244E+01 local= -6.53218421E+02
6855
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
6856
dotwf= -4.49113559E+02 Hartree= 3.12412951E+01 xc= -1.66561562E+01
6857
7,8,9: eventually, occupation + non-local contributions
6858
edocc= 0.00000000E+00 enl0= 2.09426353E+02 enl1= 0.00000000E+00
6859
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
6860
erelax= -2.24556780E+02
6861
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
6862
2DEtotal= -0.2245567796E+03 Ha. Also 2DEtotal= -0.611050087147E+04 eV
6863
( non-var. 2DEtotal : -2.2455677967E+02 Ha)
6864
6865
The perturbation idir= 3 ipert= 4 is
6866
symmetric of a previously calculated perturbation.
6867
So, its SCF calculation is not needed.
6868
6869
================================================================================
6870
6871
---- first-order wavefunction calculations are completed ----
6872
6873
6874
==> Compute Derivative Database <==
6875
6876
2nd-order matrix (non-cartesian coordinates, masses not included,
6877
asr not included )
6878
j1 j2 matrix element
6879
dir pert dir pert real part imaginary part
6880
6881
1 1 1 4 -5.6148041998 0.0000000000
6882
1 1 2 4 0.0000000000 0.0000000000
6883
1 1 3 4 0.0000000000 0.0000000000
6884
6885
2 1 1 4 0.0028968904 0.0000000000
6886
2 1 2 4 -5.6237413560 0.0000000000
6887
2 1 3 4 0.0031433971 0.0000000000
6888
6889
3 1 1 4 0.0028968904 0.0000000000
6890
3 1 2 4 0.0031433971 0.0000000000
6891
3 1 3 4 -5.6237413560 0.0000000000
6892
6893
1 2 1 4 -44.6858087928 0.0000000000
6894
1 2 2 4 0.0000000000 0.0000000000
6895
1 2 3 4 0.0000000000 0.0000000000
6896
6897
2 2 1 4 -0.0027603106 0.0000000000
6898
2 2 2 4 -44.6772822719 0.0000000000
6899
2 2 3 4 -0.0030059289 0.0000000000
6900
6901
3 2 1 4 -0.0027603106 0.0000000000
6902
3 2 2 4 -0.0030059290 0.0000000000
6903
3 2 3 4 -44.6772822719 0.0000000000
6904
6905
1 4 1 1 -5.6148041998 0.0000000000
6906
1 4 2 1 0.0028968904 0.0000000000
6907
1 4 3 1 0.0028968904 0.0000000000
6908
1 4 1 2 -44.6858087928 0.0000000000
6909
1 4 2 2 -0.0027603106 0.0000000000
6910
1 4 3 2 -0.0027603106 0.0000000000
6911
1 4 1 4 -224.1089545242 0.0000000000
6912
1 4 2 4 74.7787142346 0.0000000000
6913
1 4 3 4 74.7787142200 0.0000000000
6914
6915
2 4 1 1 0.0000000000 0.0000000000
6916
2 4 2 1 -5.6237413560 0.0000000000
6917
2 4 3 1 0.0031433971 0.0000000000
6918
2 4 1 2 0.0000000000 0.0000000000
6919
2 4 2 2 -44.6772822719 0.0000000000
6920
2 4 3 2 -0.0030059290 0.0000000000
6921
2 4 1 4 74.7787142200 0.0000000000
6922
2 4 2 4 -224.5567796742 0.0000000000
6923
2 4 3 4 74.9993512051 0.0000000000
6924
6925
3 4 1 1 0.0000000000 0.0000000000
6926
3 4 2 1 0.0031433971 0.0000000000
6927
3 4 3 1 -5.6237413560 0.0000000000
6928
3 4 1 2 0.0000000000 0.0000000000
6929
3 4 2 2 -0.0030059289 0.0000000000
6930
3 4 3 2 -44.6772822719 0.0000000000
6931
3 4 1 4 74.7787142200 0.0000000000
6932
3 4 2 4 74.9993512051 0.0000000000
6933
3 4 3 4 -224.5567796742 0.0000000000
6934
6935
6936
Dielectric tensor, in cartesian coordinates,
6937
j1 j2 matrix element
6938
dir pert dir pert real part imaginary part
6939
6940
1 4 1 4 9.9488281596 0.0000000000
6941
1 4 2 4 0.0000000009 0.0000000000
6942
1 4 3 4 0.0000000009 0.0000000000
6943
6944
2 4 1 4 0.0000000004 0.0000000000
6945
2 4 2 4 9.9486321634 0.0000000000
6946
2 4 3 4 -0.0133978975 0.0000000000
6947
6948
3 4 1 4 0.0000000004 0.0000000000
6949
3 4 2 4 -0.0133978970 0.0000000000
6950
3 4 3 4 9.9486321630 0.0000000000
6951
6952
Effective charges, in cartesian coordinates,
6953
(from electric field response)
6954
if specified in the inputs, asr has been imposed
6955
j1 j2 matrix element
6956
dir pert dir pert real part imaginary part
6957
6958
1 1 1 4 2.1054540517 0.0000000000
6959
2 1 1 4 0.0000000000 0.0000000000
6960
3 1 1 4 0.0000000000 0.0000000000
6961
1 2 1 4 -2.1110887259 0.0000000000
6962
2 2 1 4 0.0000000000 0.0000000000
6963
3 2 1 4 0.0000000000 0.0000000000
6964
6965
1 1 2 4 0.0000000017 0.0000000000
6966
2 1 2 4 2.1054148172 0.0000000000
6967
3 1 2 4 0.0009613399 0.0000000000
6968
1 2 2 4 -0.0000000023 0.0000000000
6969
2 2 2 4 -2.1110496322 0.0000000000
6970
3 2 2 4 -0.0009177232 0.0000000000
6971
6972
1 1 3 4 0.0000000017 0.0000000000
6973
2 1 3 4 0.0009613399 0.0000000000
6974
3 1 3 4 2.1054148172 0.0000000000
6975
1 2 3 4 -0.0000000023 0.0000000000
6976
2 2 3 4 -0.0009177232 0.0000000000
6977
3 2 3 4 -2.1110496322 0.0000000000
6978
6979
================================================================================
6980
== DATASET 31 ==================================================================
6981
6982
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
6983
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
6984
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
6985
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
6986
Unit cell volume ucvol= 3.0109659E+02 bohr^3
6987
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
6988
6989
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
6990
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
6991
--------------------------------------------------------------------------------
6992
6993
P newkpt: treating 5 bands with npw= 174 for ikpt= 1
6994
P newkpt: treating 5 bands with npw= 174 for ikpt= 2
6995
P newkpt: treating 5 bands with npw= 186 for ikpt= 3
6996
P newkpt: treating 5 bands with npw= 180 for ikpt= 4
6997
P newkpt: treating 5 bands with npw= 185 for ikpt= 5
6998
P newkpt: treating 5 bands with npw= 180 for ikpt= 6
6999
P newkpt: treating 5 bands with npw= 186 for ikpt= 7
7000
P newkpt: treating 5 bands with npw= 185 for ikpt= 8
7001
P newkpt: treating 5 bands with npw= 185 for ikpt= 9
7002
P newkpt: treating 5 bands with npw= 182 for ikpt= 10
7003
P newkpt: treating 5 bands with npw= 185 for ikpt= 11
7004
P newkpt: treating 5 bands with npw= 184 for ikpt= 12
7005
P newkpt: treating 5 bands with npw= 186 for ikpt= 13
7006
P newkpt: treating 5 bands with npw= 188 for ikpt= 14
7007
P newkpt: treating 5 bands with npw= 187 for ikpt= 15
7008
P newkpt: treating 5 bands with npw= 186 for ikpt= 16
7009
P newkpt: treating 5 bands with npw= 185 for ikpt= 17
7010
P newkpt: treating 5 bands with npw= 188 for ikpt= 18
7011
P newkpt: treating 5 bands with npw= 188 for ikpt= 19
7012
P newkpt: treating 5 bands with npw= 182 for ikpt= 20
7013
P newkpt: treating 5 bands with npw= 184 for ikpt= 21
7014
P newkpt: treating 5 bands with npw= 187 for ikpt= 22
7015
P newkpt: treating 5 bands with npw= 187 for ikpt= 23
7016
P newkpt: treating 5 bands with npw= 184 for ikpt= 24
7017
P newkpt: treating 5 bands with npw= 187 for ikpt= 25
7018
P newkpt: treating 5 bands with npw= 183 for ikpt= 26
7019
P newkpt: treating 5 bands with npw= 184 for ikpt= 27
7020
P newkpt: treating 5 bands with npw= 186 for ikpt= 28
7021
P newkpt: treating 5 bands with npw= 187 for ikpt= 29
7022
P newkpt: treating 5 bands with npw= 187 for ikpt= 30
7023
P newkpt: treating 5 bands with npw= 190 for ikpt= 31
7024
P newkpt: treating 5 bands with npw= 190 for ikpt= 32
7025
P newkpt: treating 5 bands with npw= 190 for ikpt= 33
7026
P newkpt: treating 5 bands with npw= 186 for ikpt= 34
7027
P newkpt: treating 5 bands with npw= 190 for ikpt= 35
7028
P newkpt: treating 5 bands with npw= 186 for ikpt= 36
7029
P newkpt: treating 5 bands with npw= 190 for ikpt= 37
7030
P newkpt: treating 5 bands with npw= 190 for ikpt= 38
7031
P newkpt: treating 5 bands with npw= 183 for ikpt= 39
7032
P newkpt: treating 5 bands with npw= 187 for ikpt= 40
7033
P newkpt: treating 5 bands with npw= 190 for ikpt= 41
7034
P newkpt: treating 5 bands with npw= 190 for ikpt= 42
7035
P newkpt: treating 5 bands with npw= 187 for ikpt= 43
7036
P newkpt: treating 5 bands with npw= 187 for ikpt= 44
7037
P newkpt: treating 5 bands with npw= 186 for ikpt= 45
7038
P newkpt: treating 5 bands with npw= 186 for ikpt= 46
7039
P newkpt: treating 5 bands with npw= 178 for ikpt= 47
7040
P newkpt: treating 5 bands with npw= 186 for ikpt= 48
7041
P newkpt: treating 5 bands with npw= 185 for ikpt= 49
7042
P newkpt: treating 5 bands with npw= 186 for ikpt= 50
7043
newkpt: prtvol=0 or 1, do not print more k-points.
7044
7045
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
7046
7047
================================================================================
7048
7049
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
7050
ETOT 1 -10.129479259170 -1.013E+01 1.950E-02 3.253E+00 9.228E-04 9.228E-04
7051
ETOT 2 -10.136655179247 -7.176E-03 2.324E-04 1.098E-01 3.773E-05 9.606E-04
7052
ETOT 3 -10.136851433956 -1.963E-04 2.010E-05 1.158E-02 1.184E-05 9.724E-04
7053
ETOT 4 -10.136868337746 -1.690E-05 8.009E-07 6.793E-04 2.233E-06 9.746E-04
7054
ETOT 5 -10.136866389230 1.949E-06 5.607E-08 2.668E-03 1.769E-06 9.729E-04
7055
ETOT 6 -10.136868695667 -2.306E-06 7.952E-08 5.761E-04 1.130E-06 9.740E-04
7056
ETOT 7 -10.136869192837 -4.972E-07 5.993E-08 1.595E-05 8.713E-07 9.749E-04
7057
ETOT 8 -10.136869208968 -1.613E-08 8.531E-10 1.595E-06 4.631E-07 9.744E-04
7058
ETOT 9 -10.136869210236 -1.268E-09 2.828E-10 2.107E-08 7.245E-08 9.743E-04
7059
ETOT 10 -10.136869210249 -1.228E-11 6.515E-12 3.816E-09 3.971E-09 9.743E-04
7060
ETOT 11 -10.136869210249 -3.944E-13 1.475E-12 2.541E-09 1.173E-09 9.743E-04
7061
ETOT 12 -10.136869210251 -1.943E-12 1.168E-13 3.302E-10 2.443E-10 9.743E-04
7062
ETOT 13 -10.136869210251 -2.256E-13 3.078E-14 7.764E-13 1.102E-10 9.743E-04
7063
ETOT 14 -10.136869210251 -8.882E-15 1.235E-15 4.831E-14 9.820E-11 9.743E-04
7064
7065
At SCF step 14, etot is converged :
7066
for the second time, diff in etot= 8.882E-15 < toldfe= 1.000E-12
7067
7068
Cartesian components of stress tensor (hartree/bohr^3)
7069
sigma(1 1)= 1.43984413E-09 sigma(3 2)= 5.27012926E-06
7070
sigma(2 2)= -4.09291505E-08 sigma(3 1)= 0.00000000E+00
7071
sigma(3 3)= -4.09291505E-08 sigma(2 1)= 0.00000000E+00
7072
7073
================================================================================
7074
7075
----iterations are completed or convergence reached----
7076
7077
Mean square residual over all n,k,spin= 1.4934E-17; max= 1.2347E-15
7078
-0.0833 -0.1667 0.0000 1 1.23474E-15 kpt; spin; max resid(k); each band:
7079
1.26E-17 6.15E-18 4.28E-20 1.76E-18 1.23E-15
7080
-0.1667 -0.0833 0.0000 1 6.60417E-16 kpt; spin; max resid(k); each band:
7081
1.27E-17 6.07E-18 4.65E-20 1.82E-18 6.60E-16
7082
-0.0833 -0.3333 0.0000 1 1.22553E-17 kpt; spin; max resid(k); each band:
7083
8.37E-18 3.31E-18 3.05E-19 2.49E-18 1.23E-17
7084
-0.1667 -0.2500 0.0000 1 4.94306E-17 kpt; spin; max resid(k); each band:
7085
5.29E-18 4.68E-18 1.37E-18 1.32E-19 4.94E-17
7086
-0.0833 -0.2500 0.0833 1 1.75246E-16 kpt; spin; max resid(k); each band:
7087
7.45E-18 4.27E-18 2.28E-18 1.16E-18 1.75E-16
7088
-0.2500 -0.1667 0.0000 1 4.87472E-17 kpt; spin; max resid(k); each band:
7089
5.29E-18 4.62E-18 1.56E-18 5.08E-20 4.87E-17
7090
-0.3333 -0.0833 0.0000 1 1.23130E-17 kpt; spin; max resid(k); each band:
7091
8.52E-18 3.22E-18 1.71E-18 1.20E-18 1.23E-17
7092
-0.2500 -0.0833 0.0833 1 1.80969E-16 kpt; spin; max resid(k); each band:
7093
7.51E-18 4.20E-18 2.44E-18 1.12E-18 1.81E-16
7094
-0.1667 -0.0833 0.1667 1 2.76512E-16 kpt; spin; max resid(k); each band:
7095
7.45E-18 4.31E-18 2.37E-18 1.16E-18 2.77E-16
7096
-0.0833 0.5000 0.0000 1 8.13803E-18 kpt; spin; max resid(k); each band:
7097
6.18E-18 1.02E-18 2.44E-18 3.64E-20 8.14E-18
7098
-0.1667 -0.4167 0.0000 1 1.21700E-17 kpt; spin; max resid(k); each band:
7099
5.47E-18 2.65E-18 3.43E-18 2.29E-20 1.22E-17
7100
-0.0833 -0.4167 0.0833 1 1.65157E-17 kpt; spin; max resid(k); each band:
7101
5.98E-18 1.64E-18 3.26E-18 7.32E-19 1.65E-17
7102
-0.2500 -0.3333 0.0000 1 9.60284E-18 kpt; spin; max resid(k); each band:
7103
4.93E-18 4.12E-18 1.67E-18 2.91E-19 9.60E-18
7104
-0.1667 -0.3333 0.0833 1 3.03111E-17 kpt; spin; max resid(k); each band:
7105
5.01E-18 3.50E-18 2.47E-18 1.57E-18 3.03E-17
7106
-0.0833 -0.3333 0.1667 1 1.16704E-16 kpt; spin; max resid(k); each band:
7107
4.45E-18 2.50E-18 3.99E-18 1.97E-18 1.17E-16
7108
-0.3333 -0.2500 0.0000 1 9.71322E-18 kpt; spin; max resid(k); each band:
7109
4.95E-18 4.09E-18 1.79E-18 2.91E-19 9.71E-18
7110
-0.4167 -0.1667 0.0000 1 1.22960E-17 kpt; spin; max resid(k); each band:
7111
5.57E-18 2.62E-18 3.57E-18 1.89E-20 1.23E-17
7112
-0.3333 -0.1667 0.0833 1 2.99291E-17 kpt; spin; max resid(k); each band:
7113
5.07E-18 3.49E-18 2.60E-18 1.54E-18 2.99E-17
7114
-0.2500 -0.1667 0.1667 1 3.05906E-17 kpt; spin; max resid(k); each band:
7115
5.03E-18 3.53E-18 2.54E-18 1.56E-18 3.06E-17
7116
0.5000 -0.0833 0.0000 1 8.31842E-18 kpt; spin; max resid(k); each band:
7117
6.45E-18 1.03E-18 2.57E-18 3.01E-20 8.32E-18
7118
-0.4167 -0.0833 0.0833 1 1.62406E-17 kpt; spin; max resid(k); each band:
7119
6.14E-18 1.65E-18 3.49E-18 6.53E-19 1.62E-17
7120
-0.3333 -0.0833 0.1667 1 8.54488E-17 kpt; spin; max resid(k); each band:
7121
4.51E-18 2.55E-18 4.04E-18 1.86E-18 8.54E-17
7122
-0.2500 -0.0833 0.2500 1 1.11558E-16 kpt; spin; max resid(k); each band:
7123
4.40E-18 2.56E-18 3.99E-18 1.88E-18 1.12E-16
7124
-0.1667 -0.0833 0.3333 1 1.71444E-17 kpt; spin; max resid(k); each band:
7125
5.96E-18 1.66E-18 3.38E-18 6.84E-19 1.71E-17
7126
-0.0833 0.3333 0.0000 1 8.36470E-18 kpt; spin; max resid(k); each band:
7127
7.68E-18 2.59E-18 2.08E-18 3.24E-20 8.36E-18
7128
-0.1667 0.4167 0.0000 1 1.00749E-17 kpt; spin; max resid(k); each band:
7129
4.20E-18 1.18E-18 3.30E-18 2.40E-20 1.01E-17
7130
-0.0833 0.4167 0.0833 1 1.62299E-17 kpt; spin; max resid(k); each band:
7131
5.99E-18 1.69E-18 3.31E-18 6.95E-19 1.62E-17
7132
-0.2500 0.5000 0.0000 1 6.85281E-18 kpt; spin; max resid(k); each band:
7133
3.53E-18 1.77E-18 3.19E-18 3.14E-19 6.85E-18
7134
-0.1667 0.5000 0.0833 1 2.35209E-17 kpt; spin; max resid(k); each band:
7135
3.14E-18 1.13E-18 3.63E-18 1.64E-18 2.35E-17
7136
-0.0833 0.5000 0.1667 1 2.45289E-17 kpt; spin; max resid(k); each band:
7137
3.18E-18 1.14E-18 3.72E-18 1.68E-18 2.45E-17
7138
-0.3333 -0.4167 0.0000 1 7.91631E-18 kpt; spin; max resid(k); each band:
7139
4.25E-18 2.58E-18 1.81E-18 2.78E-19 7.92E-18
7140
-0.2500 -0.4167 0.0833 1 1.30730E-17 kpt; spin; max resid(k); each band:
7141
3.82E-18 2.30E-18 2.81E-18 2.13E-18 1.31E-17
7142
-0.1667 -0.4167 0.1667 1 2.52347E-16 kpt; spin; max resid(k); each band:
7143
2.13E-18 1.43E-18 4.80E-18 5.72E-18 2.52E-16
7144
-0.0833 -0.4167 0.2500 1 8.59104E-18 kpt; spin; max resid(k); each band:
7145
2.07E-18 7.24E-19 3.87E-18 2.09E-18 8.59E-18
7146
-0.4167 -0.3333 0.0000 1 8.07604E-18 kpt; spin; max resid(k); each band:
7147
4.29E-18 2.58E-18 1.90E-18 2.79E-19 8.08E-18
7148
0.5000 -0.2500 0.0000 1 6.93304E-18 kpt; spin; max resid(k); each band:
7149
3.63E-18 1.80E-18 3.30E-18 3.14E-19 6.93E-18
7150
-0.4167 -0.2500 0.0833 1 1.31104E-17 kpt; spin; max resid(k); each band:
7151
3.90E-18 2.33E-18 2.93E-18 2.07E-18 1.31E-17
7152
-0.3333 -0.2500 0.1667 1 1.31774E-17 kpt; spin; max resid(k); each band:
7153
3.86E-18 2.34E-18 2.86E-18 2.11E-18 1.32E-17
7154
0.4167 -0.1667 0.0000 1 1.01081E-17 kpt; spin; max resid(k); each band:
7155
4.38E-18 1.20E-18 3.44E-18 2.06E-20 1.01E-17
7156
0.5000 -0.1667 0.0833 1 2.40552E-17 kpt; spin; max resid(k); each band:
7157
3.28E-18 1.17E-18 3.79E-18 1.57E-18 2.41E-17
7158
-0.4167 -0.1667 0.1667 1 2.58799E-16 kpt; spin; max resid(k); each band:
7159
2.25E-18 1.52E-18 4.98E-18 5.59E-18 2.59E-16
7160
-0.3333 -0.1667 0.2500 1 2.59028E-16 kpt; spin; max resid(k); each band:
7161
2.15E-18 1.49E-18 4.92E-18 5.60E-18 2.59E-16
7162
-0.2500 -0.1667 0.3333 1 2.47183E-17 kpt; spin; max resid(k); each band:
7163
3.13E-18 1.13E-18 3.70E-18 1.59E-18 2.47E-17
7164
0.3333 -0.0833 0.0000 1 8.58714E-18 kpt; spin; max resid(k); each band:
7165
7.88E-18 2.52E-18 2.20E-18 2.85E-20 8.59E-18
7166
-0.4167 -0.0833 0.2500 1 8.49995E-18 kpt; spin; max resid(k); each band:
7167
2.13E-18 7.87E-19 3.89E-18 1.99E-18 8.50E-18
7168
-0.3333 -0.0833 0.3333 1 8.49093E-18 kpt; spin; max resid(k); each band:
7169
2.07E-18 7.64E-19 3.83E-18 1.99E-18 8.49E-18
7170
-0.0833 0.1667 0.0000 1 1.83693E-17 kpt; spin; max resid(k); each band:
7171
1.10E-17 4.80E-18 1.21E-18 2.46E-20 1.84E-17
7172
-0.1667 0.2500 0.0000 1 9.57297E-18 kpt; spin; max resid(k); each band:
7173
7.01E-18 3.52E-18 2.58E-18 2.15E-20 9.57E-18
7174
-0.0833 0.2500 0.0833 1 2.01779E-16 kpt; spin; max resid(k); each band:
7175
7.39E-18 4.24E-18 2.41E-18 1.11E-18 2.02E-16
7176
-0.2500 0.3333 0.0000 1 6.33789E-18 kpt; spin; max resid(k); each band:
7177
3.19E-18 1.63E-18 3.65E-18 1.80E-20 6.34E-18
7178
outwf : prtvol=0 or 1, do not print more k-points.
7179
7180
reduced coordinates (array xred) for 2 atoms
7181
0.000939892224 -0.000939892224 -0.000939892224
7182
0.250000000001 0.249999999999 0.249999999999
7183
rms dE/dt= 4.2321E-03; max dE/dt= 5.1832E-03; dE/dt below (all hartree)
7184
1 0.000000000000 -0.005183232858 -0.005183232858
7185
2 0.000000000000 0.005183233746 0.005183233746
7186
7187
cartesian coordinates (angstrom) at end:
7188
1 -0.00529177210800 0.00000000000000 0.00000000000000
7189
2 1.40754758211803 1.40754758212239 1.40754758212239
7190
7191
cartesian forces (hartree/bohr) at end:
7192
1 0.00097433613482 0.00000000000000 0.00000000000000
7193
2 -0.00097433613482 0.00000000000000 0.00000000000000
7194
frms,max,avg= 5.6253323E-04 9.7433613E-04 -8.346E-11 0.000E+00 0.000E+00 h/b
7195
7196
cartesian forces (eV/Angstrom) at end:
7197
1 0.05010237526413 0.00000000000000 0.00000000000000
7198
2 -0.05010237526413 0.00000000000000 0.00000000000000
7199
frms,max,avg= 2.8926620E-02 5.0102375E-02 -4.292E-09 0.000E+00 0.000E+00 e/A
7200
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
7201
= 5.630190328490 5.630190328490 5.630190328490 angstroms
7202
Fermi (or HOMO) energy (hartree) = 0.08208 Average Vxc (hartree)= -0.34400
7203
Eigenvalues (hartree) for nkpt= 126 k points:
7204
kpt# 1, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
7205
-0.34708 0.01734 0.06561 0.06984 0.20110
7206
kpt# 2, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
7207
-0.34709 0.01790 0.06565 0.06914 0.20094
7208
kpt# 3, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
7209
-0.32323 -0.07078 0.05049 0.05133 0.18475
7210
kpt# 4, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
7211
-0.33399 -0.02245 0.04413 0.04468 0.19101
7212
kpt# 5, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
7213
-0.32824 -0.04613 0.02615 0.06042 0.20902
7214
kpt# 6, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
7215
-0.33402 -0.02199 0.04359 0.04470 0.19100
7216
kpt# 7, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
7217
-0.32330 -0.07022 0.05038 0.05091 0.18449
7218
kpt# 8, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
7219
-0.32829 -0.04558 0.02595 0.06001 0.20879
7220
kpt# 9, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
7221
-0.32826 -0.04592 0.02636 0.05990 0.20921
7222
kpt# 10, nband= 5, wtk= 0.00926, kpt= -0.0833 0.5000 0.0000 (reduced coord)
7223
-0.30165 -0.12108 0.03588 0.04853 0.17445
7224
kpt# 11, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
7225
-0.30849 -0.09183 0.01607 0.03521 0.18675
7226
kpt# 12, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
7227
-0.30290 -0.10842 0.01126 0.04403 0.19736
7228
kpt# 13, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
7229
-0.31626 -0.06028 0.01998 0.02585 0.16733
7230
kpt# 14, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
7231
-0.31183 -0.07407 0.00398 0.03331 0.19348
7232
kpt# 15, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
7233
-0.30406 -0.09028 -0.01741 0.04147 0.21684
7234
kpt# 16, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
7235
-0.31629 -0.05994 0.01957 0.02588 0.16738
7236
kpt# 17, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
7237
-0.30858 -0.09124 0.01546 0.03529 0.18670
7238
kpt# 18, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
7239
-0.31189 -0.07355 0.00369 0.03307 0.19349
7240
kpt# 19, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
7241
-0.31186 -0.07388 0.00420 0.03285 0.19361
7242
kpt# 20, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
7243
-0.30179 -0.12050 0.03535 0.04867 0.17420
7244
kpt# 21, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
7245
-0.30302 -0.10784 0.01094 0.04389 0.19711
7246
kpt# 22, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
7247
-0.30414 -0.08973 -0.01759 0.04113 0.21642
7248
kpt# 23, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
7249
-0.30410 -0.09005 -0.01721 0.04100 0.21662
7250
kpt# 24, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
7251
-0.30292 -0.10838 0.01171 0.04347 0.19748
7252
kpt# 25, nband= 5, wtk= 0.00926, kpt= -0.0833 0.3333 0.0000 (reduced coord)
7253
-0.31410 -0.09399 0.03434 0.05964 0.18034
7254
kpt# 26, nband= 5, wtk= 0.00926, kpt= -0.1667 0.4167 0.0000 (reduced coord)
7255
-0.29709 -0.11550 -0.00216 0.04234 0.19015
7256
kpt# 27, nband= 5, wtk= 0.00926, kpt= -0.0833 0.4167 0.0833 (reduced coord)
7257
-0.30292 -0.10834 0.01134 0.04383 0.19743
7258
kpt# 28, nband= 5, wtk= 0.00926, kpt= -0.2500 0.5000 0.0000 (reduced coord)
7259
-0.29379 -0.10418 -0.01866 0.02357 0.17002
7260
kpt# 29, nband= 5, wtk= 0.00926, kpt= -0.1667 0.5000 0.0833 (reduced coord)
7261
-0.29276 -0.11142 -0.01766 0.02634 0.19716
7262
kpt# 30, nband= 5, wtk= 0.00926, kpt= -0.0833 0.5000 0.1667 (reduced coord)
7263
-0.29276 -0.11137 -0.01786 0.02648 0.19758
7264
kpt# 31, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
7265
-0.29723 -0.09290 0.00234 0.01231 0.14829
7266
kpt# 32, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
7267
-0.29480 -0.09642 -0.01441 0.01116 0.17477
7268
kpt# 33, nband= 5, wtk= 0.00926, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
7269
-0.29088 -0.10171 -0.03160 0.01172 0.22109
7270
kpt# 34, nband= 5, wtk= 0.00926, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
7271
-0.28689 -0.10578 -0.04304 0.01784 0.18959
7272
kpt# 35, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
7273
-0.29726 -0.09269 0.00210 0.01233 0.14834
7274
kpt# 36, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
7275
-0.29388 -0.10363 -0.01919 0.02362 0.17004
7276
kpt# 37, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.2500 0.0833 (reduced coord)
7277
-0.29486 -0.09602 -0.01473 0.01109 0.17482
7278
kpt# 38, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.2500 0.1667 (reduced coord)
7279
-0.29483 -0.09628 -0.01427 0.01084 0.17485
7280
kpt# 39, nband= 5, wtk= 0.00926, kpt= 0.4167 -0.1667 0.0000 (reduced coord)
7281
-0.29720 -0.11496 -0.00264 0.04244 0.19010
7282
kpt# 40, nband= 5, wtk= 0.00926, kpt= 0.5000 -0.1667 0.0833 (reduced coord)
7283
-0.29286 -0.11086 -0.01812 0.02635 0.19716
7284
kpt# 41, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.1667 0.1667 (reduced coord)
7285
-0.29095 -0.10124 -0.03181 0.01151 0.22105
7286
kpt# 42, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.1667 0.2500 (reduced coord)
7287
-0.29092 -0.10153 -0.03135 0.01129 0.22111
7288
kpt# 43, nband= 5, wtk= 0.00926, kpt= -0.2500 -0.1667 0.3333 (reduced coord)
7289
-0.29277 -0.11140 -0.01737 0.02600 0.19727
7290
kpt# 44, nband= 5, wtk= 0.00926, kpt= 0.3333 -0.0833 0.0000 (reduced coord)
7291
-0.31418 -0.09351 0.03388 0.05977 0.18007
7292
kpt# 45, nband= 5, wtk= 0.00926, kpt= -0.4167 -0.0833 0.2500 (reduced coord)
7293
-0.28697 -0.10536 -0.04310 0.01756 0.18920
7294
kpt# 46, nband= 5, wtk= 0.00926, kpt= -0.3333 -0.0833 0.3333 (reduced coord)
7295
-0.28693 -0.10567 -0.04274 0.01745 0.18921
7296
kpt# 47, nband= 5, wtk= 0.00926, kpt= -0.0833 0.1667 0.0000 (reduced coord)
7297
-0.34057 -0.01387 0.04971 0.07680 0.19672
7298
kpt# 48, nband= 5, wtk= 0.00926, kpt= -0.1667 0.2500 0.0000 (reduced coord)
7299
-0.31769 -0.07078 0.00308 0.06181 0.20878
7300
kpt# 49, nband= 5, wtk= 0.00926, kpt= -0.0833 0.2500 0.0833 (reduced coord)
7301
-0.32827 -0.04586 0.02622 0.05997 0.20917
7302
kpt# 50, nband= 5, wtk= 0.00926, kpt= -0.2500 0.3333 0.0000 (reduced coord)
7303
-0.29493 -0.10136 -0.03467 0.03869 0.18747
7304
prteigrs : prtvol=0 or 1, do not print more k-points.
7305
7306
7307
,Min el dens= 2.7751E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
7308
, next min= 3.0192E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
7309
,Max el dens= 9.2882E-02 el/bohr^3 at reduced coord. 0.1875 0.1250 0.5000
7310
, next max= 9.2882E-02 el/bohr^3 at reduced coord. 0.1875 0.5000 0.1250
7311
7312
--------------------------------------------------------------------------------
7313
Components of total free energy (in Hartree) :
7314
7315
Kinetic energy = 2.94469452199247E+00
7316
Hartree energy = 8.04686803365490E-01
7317
XC energy =-4.34458546826975E+00
7318
Ewald energy =-8.45635919729114E+00
7319
PspCore energy = 7.28732306533539E-01
7320
Loc. psp. energy=-2.41953232312307E+00
7321
NL psp energy= 6.05494146541364E-01
7322
>>>>>>>>> Etotal=-1.01368692102511E+01
7323
7324
Other information on the energy :
7325
Total energy(eV)=-2.75838245706354E+02 ; Band energy (Ha)= -7.1631670789E-01
7326
--------------------------------------------------------------------------------
7327
7328
Cartesian components of stress tensor (hartree/bohr^3)
7329
sigma(1 1)= 1.43984413E-09 sigma(3 2)= 5.27012926E-06
7330
sigma(2 2)= -4.09291505E-08 sigma(3 1)= 0.00000000E+00
7331
sigma(3 3)= -4.09291505E-08 sigma(2 1)= 0.00000000E+00
7332
7333
-Cartesian components of stress tensor (GPa) [Pressure= 7.8866E-04 GPa]
7334
- sigma(1 1)= 4.23616712E-05 sigma(3 2)= 1.55052536E-01
7335
- sigma(2 2)= -1.20417702E-03 sigma(3 1)= 0.00000000E+00
7336
- sigma(3 3)= -1.20417702E-03 sigma(2 1)= 0.00000000E+00
7337
7338
================================================================================
7339
== DATASET 32 ==================================================================
7340
7341
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
7342
7343
mkfilename : getden/=0, take file _DEN from output of DATASET 31.
7344
7345
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
7346
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
7347
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
7348
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
7349
Unit cell volume ucvol= 3.0109659E+02 bohr^3
7350
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
7351
7352
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
7353
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
7354
--------------------------------------------------------------------------------
7355
7356
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS31_WFK
7357
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
7358
- newkpt: read input wf with ikpt,npw= 2 174, make ikpt,npw= 2 174
7359
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 3 174
7360
- newkpt: read input wf with ikpt,npw= 3 186, make ikpt,npw= 4 186
7361
- newkpt: read input wf with ikpt,npw= 4 180, make ikpt,npw= 5 180
7362
- newkpt: read input wf with ikpt,npw= 5 185, make ikpt,npw= 6 185
7363
- newkpt: read input wf with ikpt,npw= 6 180, make ikpt,npw= 7 180
7364
- newkpt: read input wf with ikpt,npw= 4 180, make ikpt,npw= 8 180
7365
- newkpt: read input wf with ikpt,npw= 5 185, make ikpt,npw= 9 185
7366
- newkpt: read input wf with ikpt,npw= 7 186, make ikpt,npw= 10 186
7367
- newkpt: read input wf with ikpt,npw= 8 185, make ikpt,npw= 11 185
7368
- newkpt: read input wf with ikpt,npw= 9 185, make ikpt,npw= 12 185
7369
- newkpt: read input wf with ikpt,npw= 3 186, make ikpt,npw= 13 186
7370
- newkpt: read input wf with ikpt,npw= 10 182, make ikpt,npw= 14 182
7371
- newkpt: read input wf with ikpt,npw= 11 185, make ikpt,npw= 15 185
7372
- newkpt: read input wf with ikpt,npw= 12 184, make ikpt,npw= 16 184
7373
- newkpt: read input wf with ikpt,npw= 13 186, make ikpt,npw= 17 186
7374
- newkpt: read input wf with ikpt,npw= 14 188, make ikpt,npw= 18 188
7375
- newkpt: read input wf with ikpt,npw= 15 187, make ikpt,npw= 19 187
7376
- newkpt: read input wf with ikpt,npw= 16 186, make ikpt,npw= 20 186
7377
- newkpt: read input wf with ikpt,npw= 13 186, make ikpt,npw= 21 186
7378
- newkpt: read input wf with ikpt,npw= 14 188, make ikpt,npw= 22 188
7379
- newkpt: read input wf with ikpt,npw= 15 187, make ikpt,npw= 23 187
7380
- newkpt: read input wf with ikpt,npw= 17 185, make ikpt,npw= 24 185
7381
- newkpt: read input wf with ikpt,npw= 18 188, make ikpt,npw= 25 188
7382
- newkpt: read input wf with ikpt,npw= 19 188, make ikpt,npw= 26 188
7383
- newkpt: read input wf with ikpt,npw= 11 185, make ikpt,npw= 27 185
7384
- newkpt: read input wf with ikpt,npw= 12 184, make ikpt,npw= 28 184
7385
- newkpt: read input wf with ikpt,npw= 20 182, make ikpt,npw= 29 182
7386
- newkpt: read input wf with ikpt,npw= 21 184, make ikpt,npw= 30 184
7387
- newkpt: read input wf with ikpt,npw= 22 187, make ikpt,npw= 31 187
7388
- newkpt: read input wf with ikpt,npw= 23 187, make ikpt,npw= 32 187
7389
- newkpt: read input wf with ikpt,npw= 24 184, make ikpt,npw= 33 184
7390
- newkpt: read input wf with ikpt,npw= 10 182, make ikpt,npw= 34 182
7391
- newkpt: read input wf with ikpt,npw= 25 187, make ikpt,npw= 35 187
7392
- newkpt: read input wf with ikpt,npw= 26 183, make ikpt,npw= 36 183
7393
- newkpt: read input wf with ikpt,npw= 27 184, make ikpt,npw= 37 184
7394
- newkpt: read input wf with ikpt,npw= 28 186, make ikpt,npw= 38 186
7395
- newkpt: read input wf with ikpt,npw= 29 187, make ikpt,npw= 39 187
7396
- newkpt: read input wf with ikpt,npw= 30 187, make ikpt,npw= 40 187
7397
- newkpt: read input wf with ikpt,npw= 31 190, make ikpt,npw= 41 190
7398
- newkpt: read input wf with ikpt,npw= 32 190, make ikpt,npw= 42 190
7399
- newkpt: read input wf with ikpt,npw= 33 190, make ikpt,npw= 43 190
7400
- newkpt: read input wf with ikpt,npw= 34 186, make ikpt,npw= 44 186
7401
- newkpt: read input wf with ikpt,npw= 35 190, make ikpt,npw= 45 190
7402
- newkpt: read input wf with ikpt,npw= 31 190, make ikpt,npw= 46 190
7403
- newkpt: read input wf with ikpt,npw= 32 190, make ikpt,npw= 47 190
7404
- newkpt: read input wf with ikpt,npw= 33 190, make ikpt,npw= 48 190
7405
- newkpt: read input wf with ikpt,npw= 34 186, make ikpt,npw= 49 186
7406
- newkpt: read input wf with ikpt,npw= 36 186, make ikpt,npw= 50 186
7407
- newkpt : prtvol=0 or 1, do not print more k-points.
7408
7409
7410
================================================================================
7411
Non-SCF case, kpt 1 ( -0.08333 -0.16667 0.00000), residuals and eigenvalues=
7412
7.51E-23 6.06E-23 1.67E-23 9.26E-24
7413
-3.4708E-01 1.7342E-02 6.5611E-02 6.9838E-02
7414
Non-SCF case, kpt 2 ( -0.16667 -0.08333 0.00000), residuals and eigenvalues=
7415
7.51E-23 6.17E-23 2.24E-23 9.31E-24
7416
-3.4709E-01 1.7902E-02 6.5648E-02 6.9144E-02
7417
Non-SCF case, kpt 3 ( -0.08333 -0.08333 0.08333), residuals and eigenvalues=
7418
7.51E-23 6.04E-23 1.66E-23 9.27E-24
7419
-3.4708E-01 1.7342E-02 6.5611E-02 6.9838E-02
7420
Non-SCF case, kpt 4 ( -0.08333 -0.33333 0.00000), residuals and eigenvalues=
7421
8.18E-23 7.84E-23 5.33E-23 8.92E-23
7422
-3.2323E-01 -7.0776E-02 5.0489E-02 5.1331E-02
7423
Non-SCF case, kpt 5 ( -0.16667 -0.25000 0.00000), residuals and eigenvalues=
7424
9.77E-23 2.67E-23 6.32E-23 2.15E-23
7425
-3.3399E-01 -2.2450E-02 4.4129E-02 4.4682E-02
7426
Non-SCF case, kpt 6 ( -0.08333 -0.25000 0.08333), residuals and eigenvalues=
7427
8.27E-23 4.11E-23 3.86E-23 5.59E-23
7428
-3.2824E-01 -4.6129E-02 2.6149E-02 6.0416E-02
7429
Non-SCF case, kpt 7 ( -0.25000 -0.16667 0.00000), residuals and eigenvalues=
7430
9.82E-23 2.70E-23 6.59E-23 1.23E-23
7431
-3.3402E-01 -2.1993E-02 4.3589E-02 4.4699E-02
7432
Non-SCF case, kpt 8 ( -0.16667 -0.16667 0.08333), residuals and eigenvalues=
7433
9.77E-23 2.67E-23 6.31E-23 2.15E-23
7434
-3.3399E-01 -2.2450E-02 4.4129E-02 4.4682E-02
7435
Non-SCF case, kpt 9 ( -0.08333 -0.16667 0.16667), residuals and eigenvalues=
7436
8.27E-23 4.11E-23 3.87E-23 5.51E-23
7437
-3.2824E-01 -4.6129E-02 2.6149E-02 6.0416E-02
7438
Non-SCF case, kpt 10 ( -0.33333 -0.08333 0.00000), residuals and eigenvalues=
7439
8.23E-23 8.06E-23 7.72E-23 6.62E-23
7440
-3.2330E-01 -7.0217E-02 5.0380E-02 5.0912E-02
7441
Non-SCF case, kpt 11 ( -0.25000 -0.08333 0.08333), residuals and eigenvalues=
7442
8.23E-23 4.22E-23 4.56E-23 5.50E-23
7443
-3.2829E-01 -4.5579E-02 2.5947E-02 6.0010E-02
7444
Non-SCF case, kpt 12 ( -0.16667 -0.08333 0.16667), residuals and eigenvalues=
7445
8.19E-23 4.16E-23 4.15E-23 4.95E-23
7446
-3.2826E-01 -4.5921E-02 2.6364E-02 5.9901E-02
7447
Non-SCF case, kpt 13 ( -0.08333 -0.08333 0.25000), residuals and eigenvalues=
7448
8.20E-23 7.85E-23 5.30E-23 8.92E-23
7449
-3.2323E-01 -7.0776E-02 5.0489E-02 5.1331E-02
7450
Non-SCF case, kpt 14 ( -0.08333 0.50000 0.00000), residuals and eigenvalues=
7451
6.53E-23 3.69E-24 5.03E-23 1.80E-23
7452
-3.0165E-01 -1.2108E-01 3.5880E-02 4.8525E-02
7453
Non-SCF case, kpt 15 ( -0.16667 -0.41667 0.00000), residuals and eigenvalues=
7454
8.49E-23 7.63E-23 4.18E-23 8.11E-23
7455
-3.0849E-01 -9.1829E-02 1.6072E-02 3.5213E-02
7456
Non-SCF case, kpt 16 ( -0.08333 -0.41667 0.08333), residuals and eigenvalues=
7457
7.88E-23 9.22E-23 4.66E-23 3.59E-23
7458
-3.0290E-01 -1.0842E-01 1.1259E-02 4.4031E-02
7459
Non-SCF case, kpt 17 ( -0.25000 -0.33333 0.00000), residuals and eigenvalues=
7460
7.74E-24 3.53E-23 4.43E-23 6.61E-23
7461
-3.1626E-01 -6.0283E-02 1.9976E-02 2.5852E-02
7462
Non-SCF case, kpt 18 ( -0.16667 -0.33333 0.08333), residuals and eigenvalues=
7463
8.35E-23 4.22E-23 1.81E-23 3.41E-23
7464
-3.1183E-01 -7.4072E-02 3.9836E-03 3.3312E-02
7465
Non-SCF case, kpt 19 ( -0.08333 -0.33333 0.16667), residuals and eigenvalues=
7466
7.87E-23 5.78E-23 1.41E-23 4.79E-23
7467
-3.0406E-01 -9.0282E-02 -1.7412E-02 4.1471E-02
7468
Non-SCF case, kpt 20 ( -0.33333 -0.25000 0.00000), residuals and eigenvalues=
7469
7.90E-24 3.58E-23 4.87E-23 6.67E-23
7470
-3.1629E-01 -5.9945E-02 1.9568E-02 2.5877E-02
7471
Non-SCF case, kpt 21 ( -0.25000 -0.25000 0.08333), residuals and eigenvalues=
7472
7.73E-24 3.53E-23 4.41E-23 6.58E-23
7473
-3.1626E-01 -6.0283E-02 1.9976E-02 2.5852E-02
7474
Non-SCF case, kpt 22 ( -0.16667 -0.25000 0.16667), residuals and eigenvalues=
7475
8.35E-23 4.23E-23 1.81E-23 3.44E-23
7476
-3.1183E-01 -7.4072E-02 3.9836E-03 3.3312E-02
7477
Non-SCF case, kpt 23 ( -0.08333 -0.25000 0.25000), residuals and eigenvalues=
7478
7.90E-23 5.79E-23 1.41E-23 4.79E-23
7479
-3.0406E-01 -9.0282E-02 -1.7412E-02 4.1471E-02
7480
Non-SCF case, kpt 24 ( -0.41667 -0.16667 0.00000), residuals and eigenvalues=
7481
8.60E-23 7.86E-23 4.68E-23 8.62E-23
7482
-3.0858E-01 -9.1237E-02 1.5456E-02 3.5295E-02
7483
Non-SCF case, kpt 25 ( -0.33333 -0.16667 0.08333), residuals and eigenvalues=
7484
8.33E-23 4.34E-23 1.99E-23 3.45E-23
7485
-3.1189E-01 -7.3553E-02 3.6864E-03 3.3072E-02
7486
Non-SCF case, kpt 26 ( -0.25000 -0.16667 0.16667), residuals and eigenvalues=
7487
8.28E-23 4.27E-23 1.88E-23 3.66E-23
7488
-3.1186E-01 -7.3882E-02 4.2016E-03 3.2849E-02
7489
Non-SCF case, kpt 27 ( -0.16667 -0.16667 0.25000), residuals and eigenvalues=
7490
8.49E-23 7.66E-23 4.16E-23 8.08E-23
7491
-3.0849E-01 -9.1829E-02 1.6072E-02 3.5213E-02
7492
Non-SCF case, kpt 28 ( -0.08333 -0.16667 0.33333), residuals and eigenvalues=
7493
7.88E-23 9.23E-23 4.67E-23 3.58E-23
7494
-3.0290E-01 -1.0842E-01 1.1259E-02 4.4031E-02
7495
Non-SCF case, kpt 29 ( 0.50000 -0.08333 0.00000), residuals and eigenvalues=
7496
6.48E-23 3.77E-24 4.92E-23 2.48E-23
7497
-3.0179E-01 -1.2050E-01 3.5352E-02 4.8670E-02
7498
Non-SCF case, kpt 30 ( -0.41667 -0.08333 0.08333), residuals and eigenvalues=
7499
7.80E-23 9.59E-23 5.21E-23 3.02E-23
7500
-3.0302E-01 -1.0784E-01 1.0940E-02 4.3885E-02
7501
Non-SCF case, kpt 31 ( -0.33333 -0.08333 0.16667), residuals and eigenvalues=
7502
7.54E-23 5.95E-23 1.59E-23 4.63E-23
7503
-3.0414E-01 -8.9732E-02 -1.7592E-02 4.1135E-02
7504
Non-SCF case, kpt 32 ( -0.25000 -0.08333 0.25000), residuals and eigenvalues=
7505
7.50E-23 5.84E-23 1.46E-23 4.70E-23
7506
-3.0410E-01 -9.0050E-02 -1.7207E-02 4.0998E-02
7507
Non-SCF case, kpt 33 ( -0.16667 -0.08333 0.33333), residuals and eigenvalues=
7508
7.74E-23 9.27E-23 4.90E-23 3.22E-23
7509
-3.0292E-01 -1.0838E-01 1.1712E-02 4.3473E-02
7510
Non-SCF case, kpt 34 ( -0.08333 -0.08333 0.41667), residuals and eigenvalues=
7511
6.55E-23 3.68E-24 5.03E-23 1.79E-23
7512
-3.0165E-01 -1.2108E-01 3.5880E-02 4.8525E-02
7513
Non-SCF case, kpt 35 ( -0.08333 0.33333 0.00000), residuals and eigenvalues=
7514
2.83E-23 8.60E-23 4.82E-23 1.41E-23
7515
-3.1410E-01 -9.3990E-02 3.4343E-02 5.9640E-02
7516
Non-SCF case, kpt 36 ( -0.16667 0.41667 0.00000), residuals and eigenvalues=
7517
6.95E-23 3.91E-24 3.20E-23 7.60E-23
7518
-2.9709E-01 -1.1550E-01 -2.1603E-03 4.2345E-02
7519
Non-SCF case, kpt 37 ( -0.08333 0.41667 0.08333), residuals and eigenvalues=
7520
7.73E-23 9.12E-23 4.83E-23 3.42E-23
7521
-3.0292E-01 -1.0834E-01 1.1342E-02 4.3835E-02
7522
Non-SCF case, kpt 38 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
7523
6.93E-23 7.44E-23 2.74E-23 4.49E-23
7524
-2.9379E-01 -1.0418E-01 -1.8657E-02 2.3573E-02
7525
Non-SCF case, kpt 39 ( -0.16667 0.50000 0.08333), residuals and eigenvalues=
7526
4.74E-23 8.39E-23 1.55E-23 5.95E-23
7527
-2.9276E-01 -1.1142E-01 -1.7657E-02 2.6339E-02
7528
Non-SCF case, kpt 40 ( -0.08333 0.50000 0.16667), residuals and eigenvalues=
7529
4.95E-23 8.30E-23 1.62E-23 6.01E-23
7530
-2.9276E-01 -1.1137E-01 -1.7859E-02 2.6479E-02
7531
Non-SCF case, kpt 41 ( -0.33333 -0.41667 0.00000), residuals and eigenvalues=
7532
1.51E-23 3.01E-23 6.46E-23 4.52E-23
7533
-2.9723E-01 -9.2899E-02 2.3443E-03 1.2312E-02
7534
Non-SCF case, kpt 42 ( -0.25000 -0.41667 0.08333), residuals and eigenvalues=
7535
8.39E-23 3.98E-23 2.09E-23 6.82E-23
7536
-2.9480E-01 -9.6421E-02 -1.4411E-02 1.1158E-02
7537
Non-SCF case, kpt 43 ( -0.16667 -0.41667 0.16667), residuals and eigenvalues=
7538
5.88E-23 4.49E-23 1.30E-23 3.78E-23
7539
-2.9088E-01 -1.0171E-01 -3.1600E-02 1.1718E-02
7540
Non-SCF case, kpt 44 ( -0.08333 -0.41667 0.25000), residuals and eigenvalues=
7541
3.82E-23 5.52E-23 1.53E-23 6.70E-23
7542
-2.8689E-01 -1.0578E-01 -4.3038E-02 1.7835E-02
7543
Non-SCF case, kpt 45 ( -0.41667 -0.33333 0.00000), residuals and eigenvalues=
7544
1.53E-23 3.01E-23 6.71E-23 4.54E-23
7545
-2.9726E-01 -9.2689E-02 2.0984E-03 1.2327E-02
7546
Non-SCF case, kpt 46 ( -0.33333 -0.33333 0.08333), residuals and eigenvalues=
7547
1.51E-23 3.01E-23 6.46E-23 4.51E-23
7548
-2.9723E-01 -9.2899E-02 2.3443E-03 1.2312E-02
7549
Non-SCF case, kpt 47 ( -0.25000 -0.33333 0.16667), residuals and eigenvalues=
7550
8.40E-23 3.98E-23 2.09E-23 6.83E-23
7551
-2.9480E-01 -9.6421E-02 -1.4411E-02 1.1158E-02
7552
Non-SCF case, kpt 48 ( -0.16667 -0.33333 0.25000), residuals and eigenvalues=
7553
5.88E-23 4.49E-23 1.30E-23 3.79E-23
7554
-2.9088E-01 -1.0171E-01 -3.1600E-02 1.1718E-02
7555
Non-SCF case, kpt 49 ( -0.08333 -0.33333 0.33333), residuals and eigenvalues=
7556
3.62E-23 5.51E-23 1.53E-23 6.70E-23
7557
-2.8689E-01 -1.0578E-01 -4.3038E-02 1.7835E-02
7558
Non-SCF case, kpt 50 ( 0.50000 -0.25000 0.00000), residuals and eigenvalues=
7559
7.05E-23 7.62E-23 2.82E-23 4.70E-23
7560
-2.9388E-01 -1.0363E-01 -1.9187E-02 2.3622E-02
7561
prteigrs : prtvol=0 or 1, do not print more k-points.
7562
7563
================================================================================
7564
7565
----iterations are completed or convergence reached----
7566
7567
Mean square residual over all n,k,spin= 4.7673E-23; max= 9.8246E-23
7568
-0.0833 -0.1667 0.0000 1 7.50924E-23 kpt; spin; max resid(k); each band:
7569
7.51E-23 6.06E-23 1.67E-23 9.26E-24
7570
-0.1667 -0.0833 0.0000 1 7.51449E-23 kpt; spin; max resid(k); each band:
7571
7.51E-23 6.17E-23 2.24E-23 9.31E-24
7572
-0.0833 -0.0833 0.0833 1 7.51115E-23 kpt; spin; max resid(k); each band:
7573
7.51E-23 6.04E-23 1.66E-23 9.27E-24
7574
-0.0833 -0.3333 0.0000 1 8.92014E-23 kpt; spin; max resid(k); each band:
7575
8.18E-23 7.84E-23 5.33E-23 8.92E-23
7576
-0.1667 -0.2500 0.0000 1 9.77026E-23 kpt; spin; max resid(k); each band:
7577
9.77E-23 2.67E-23 6.32E-23 2.15E-23
7578
-0.0833 -0.2500 0.0833 1 8.26630E-23 kpt; spin; max resid(k); each band:
7579
8.27E-23 4.11E-23 3.86E-23 5.59E-23
7580
-0.2500 -0.1667 0.0000 1 9.81849E-23 kpt; spin; max resid(k); each band:
7581
9.82E-23 2.70E-23 6.59E-23 1.23E-23
7582
-0.1667 -0.1667 0.0833 1 9.77085E-23 kpt; spin; max resid(k); each band:
7583
9.77E-23 2.67E-23 6.31E-23 2.15E-23
7584
-0.0833 -0.1667 0.1667 1 8.26777E-23 kpt; spin; max resid(k); each band:
7585
8.27E-23 4.11E-23 3.87E-23 5.51E-23
7586
-0.3333 -0.0833 0.0000 1 8.22832E-23 kpt; spin; max resid(k); each band:
7587
8.23E-23 8.06E-23 7.72E-23 6.62E-23
7588
-0.2500 -0.0833 0.0833 1 8.22534E-23 kpt; spin; max resid(k); each band:
7589
8.23E-23 4.22E-23 4.56E-23 5.50E-23
7590
-0.1667 -0.0833 0.1667 1 8.18897E-23 kpt; spin; max resid(k); each band:
7591
8.19E-23 4.16E-23 4.15E-23 4.95E-23
7592
-0.0833 -0.0833 0.2500 1 8.91661E-23 kpt; spin; max resid(k); each band:
7593
8.20E-23 7.85E-23 5.30E-23 8.92E-23
7594
-0.0833 0.5000 0.0000 1 6.53298E-23 kpt; spin; max resid(k); each band:
7595
6.53E-23 3.69E-24 5.03E-23 1.80E-23
7596
-0.1667 -0.4167 0.0000 1 8.48932E-23 kpt; spin; max resid(k); each band:
7597
8.49E-23 7.63E-23 4.18E-23 8.11E-23
7598
-0.0833 -0.4167 0.0833 1 9.21888E-23 kpt; spin; max resid(k); each band:
7599
7.88E-23 9.22E-23 4.66E-23 3.59E-23
7600
-0.2500 -0.3333 0.0000 1 6.60631E-23 kpt; spin; max resid(k); each band:
7601
7.74E-24 3.53E-23 4.43E-23 6.61E-23
7602
-0.1667 -0.3333 0.0833 1 8.34623E-23 kpt; spin; max resid(k); each band:
7603
8.35E-23 4.22E-23 1.81E-23 3.41E-23
7604
-0.0833 -0.3333 0.1667 1 7.87261E-23 kpt; spin; max resid(k); each band:
7605
7.87E-23 5.78E-23 1.41E-23 4.79E-23
7606
-0.3333 -0.2500 0.0000 1 6.66502E-23 kpt; spin; max resid(k); each band:
7607
7.90E-24 3.58E-23 4.87E-23 6.67E-23
7608
-0.2500 -0.2500 0.0833 1 6.58412E-23 kpt; spin; max resid(k); each band:
7609
7.73E-24 3.53E-23 4.41E-23 6.58E-23
7610
-0.1667 -0.2500 0.1667 1 8.35212E-23 kpt; spin; max resid(k); each band:
7611
8.35E-23 4.23E-23 1.81E-23 3.44E-23
7612
-0.0833 -0.2500 0.2500 1 7.90000E-23 kpt; spin; max resid(k); each band:
7613
7.90E-23 5.79E-23 1.41E-23 4.79E-23
7614
-0.4167 -0.1667 0.0000 1 8.62061E-23 kpt; spin; max resid(k); each band:
7615
8.60E-23 7.86E-23 4.68E-23 8.62E-23
7616
-0.3333 -0.1667 0.0833 1 8.33165E-23 kpt; spin; max resid(k); each band:
7617
8.33E-23 4.34E-23 1.99E-23 3.45E-23
7618
-0.2500 -0.1667 0.1667 1 8.27810E-23 kpt; spin; max resid(k); each band:
7619
8.28E-23 4.27E-23 1.88E-23 3.66E-23
7620
-0.1667 -0.1667 0.2500 1 8.49011E-23 kpt; spin; max resid(k); each band:
7621
8.49E-23 7.66E-23 4.16E-23 8.08E-23
7622
-0.0833 -0.1667 0.3333 1 9.22797E-23 kpt; spin; max resid(k); each band:
7623
7.88E-23 9.23E-23 4.67E-23 3.58E-23
7624
0.5000 -0.0833 0.0000 1 6.48466E-23 kpt; spin; max resid(k); each band:
7625
6.48E-23 3.77E-24 4.92E-23 2.48E-23
7626
-0.4167 -0.0833 0.0833 1 9.59438E-23 kpt; spin; max resid(k); each band:
7627
7.80E-23 9.59E-23 5.21E-23 3.02E-23
7628
-0.3333 -0.0833 0.1667 1 7.53939E-23 kpt; spin; max resid(k); each band:
7629
7.54E-23 5.95E-23 1.59E-23 4.63E-23
7630
-0.2500 -0.0833 0.2500 1 7.49544E-23 kpt; spin; max resid(k); each band:
7631
7.50E-23 5.84E-23 1.46E-23 4.70E-23
7632
-0.1667 -0.0833 0.3333 1 9.27290E-23 kpt; spin; max resid(k); each band:
7633
7.74E-23 9.27E-23 4.90E-23 3.22E-23
7634
-0.0833 -0.0833 0.4167 1 6.54657E-23 kpt; spin; max resid(k); each band:
7635
6.55E-23 3.68E-24 5.03E-23 1.79E-23
7636
-0.0833 0.3333 0.0000 1 8.59871E-23 kpt; spin; max resid(k); each band:
7637
2.83E-23 8.60E-23 4.82E-23 1.41E-23
7638
-0.1667 0.4167 0.0000 1 7.59612E-23 kpt; spin; max resid(k); each band:
7639
6.95E-23 3.91E-24 3.20E-23 7.60E-23
7640
-0.0833 0.4167 0.0833 1 9.11874E-23 kpt; spin; max resid(k); each band:
7641
7.73E-23 9.12E-23 4.83E-23 3.42E-23
7642
-0.2500 0.5000 0.0000 1 7.43960E-23 kpt; spin; max resid(k); each band:
7643
6.93E-23 7.44E-23 2.74E-23 4.49E-23
7644
-0.1667 0.5000 0.0833 1 8.39411E-23 kpt; spin; max resid(k); each band:
7645
4.74E-23 8.39E-23 1.55E-23 5.95E-23
7646
-0.0833 0.5000 0.1667 1 8.29692E-23 kpt; spin; max resid(k); each band:
7647
4.95E-23 8.30E-23 1.62E-23 6.01E-23
7648
-0.3333 -0.4167 0.0000 1 6.45579E-23 kpt; spin; max resid(k); each band:
7649
1.51E-23 3.01E-23 6.46E-23 4.52E-23
7650
-0.2500 -0.4167 0.0833 1 8.38841E-23 kpt; spin; max resid(k); each band:
7651
8.39E-23 3.98E-23 2.09E-23 6.82E-23
7652
-0.1667 -0.4167 0.1667 1 5.88037E-23 kpt; spin; max resid(k); each band:
7653
5.88E-23 4.49E-23 1.30E-23 3.78E-23
7654
-0.0833 -0.4167 0.2500 1 6.70164E-23 kpt; spin; max resid(k); each band:
7655
3.82E-23 5.52E-23 1.53E-23 6.70E-23
7656
-0.4167 -0.3333 0.0000 1 6.71396E-23 kpt; spin; max resid(k); each band:
7657
1.53E-23 3.01E-23 6.71E-23 4.54E-23
7658
-0.3333 -0.3333 0.0833 1 6.46033E-23 kpt; spin; max resid(k); each band:
7659
1.51E-23 3.01E-23 6.46E-23 4.51E-23
7660
-0.2500 -0.3333 0.1667 1 8.39581E-23 kpt; spin; max resid(k); each band:
7661
8.40E-23 3.98E-23 2.09E-23 6.83E-23
7662
-0.1667 -0.3333 0.2500 1 5.87815E-23 kpt; spin; max resid(k); each band:
7663
5.88E-23 4.49E-23 1.30E-23 3.79E-23
7664
-0.0833 -0.3333 0.3333 1 6.70437E-23 kpt; spin; max resid(k); each band:
7665
3.62E-23 5.51E-23 1.53E-23 6.70E-23
7666
0.5000 -0.2500 0.0000 1 7.62094E-23 kpt; spin; max resid(k); each band:
7667
7.05E-23 7.62E-23 2.82E-23 4.70E-23
7668
outwf : prtvol=0 or 1, do not print more k-points.
7669
7670
reduced coordinates (array xred) for 2 atoms
7671
0.000939892224 -0.000939892224 -0.000939892224
7672
0.250000000001 0.249999999999 0.249999999999
7673
7674
cartesian coordinates (angstrom) at end:
7675
1 -0.00529177210800 0.00000000000000 0.00000000000000
7676
2 1.40754758211803 1.40754758212239 1.40754758212239
7677
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
7678
= 5.630190328490 5.630190328490 5.630190328490 angstroms
7679
Eigenvalues (hartree) for nkpt= 432 k points:
7680
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
7681
-0.34708 0.01734 0.06561 0.06984
7682
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
7683
-0.34709 0.01790 0.06565 0.06914
7684
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
7685
-0.34708 0.01734 0.06561 0.06984
7686
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
7687
-0.32323 -0.07078 0.05049 0.05133
7688
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
7689
-0.33399 -0.02245 0.04413 0.04468
7690
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
7691
-0.32824 -0.04613 0.02615 0.06042
7692
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
7693
-0.33402 -0.02199 0.04359 0.04470
7694
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
7695
-0.33399 -0.02245 0.04413 0.04468
7696
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
7697
-0.32824 -0.04613 0.02615 0.06042
7698
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
7699
-0.32330 -0.07022 0.05038 0.05091
7700
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
7701
-0.32829 -0.04558 0.02595 0.06001
7702
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
7703
-0.32826 -0.04592 0.02636 0.05990
7704
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
7705
-0.32323 -0.07078 0.05049 0.05133
7706
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
7707
-0.30165 -0.12108 0.03588 0.04853
7708
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
7709
-0.30849 -0.09183 0.01607 0.03521
7710
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
7711
-0.30290 -0.10842 0.01126 0.04403
7712
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
7713
-0.31626 -0.06028 0.01998 0.02585
7714
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
7715
-0.31183 -0.07407 0.00398 0.03331
7716
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
7717
-0.30406 -0.09028 -0.01741 0.04147
7718
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
7719
-0.31629 -0.05994 0.01957 0.02588
7720
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
7721
-0.31626 -0.06028 0.01998 0.02585
7722
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
7723
-0.31183 -0.07407 0.00398 0.03331
7724
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
7725
-0.30406 -0.09028 -0.01741 0.04147
7726
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
7727
-0.30858 -0.09124 0.01546 0.03529
7728
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
7729
-0.31189 -0.07355 0.00369 0.03307
7730
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
7731
-0.31186 -0.07388 0.00420 0.03285
7732
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
7733
-0.30849 -0.09183 0.01607 0.03521
7734
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
7735
-0.30290 -0.10842 0.01126 0.04403
7736
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
7737
-0.30179 -0.12050 0.03535 0.04867
7738
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
7739
-0.30302 -0.10784 0.01094 0.04389
7740
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
7741
-0.30414 -0.08973 -0.01759 0.04113
7742
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
7743
-0.30410 -0.09005 -0.01721 0.04100
7744
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
7745
-0.30292 -0.10838 0.01171 0.04347
7746
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
7747
-0.30165 -0.12108 0.03588 0.04853
7748
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
7749
-0.31410 -0.09399 0.03434 0.05964
7750
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
7751
-0.29709 -0.11550 -0.00216 0.04234
7752
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
7753
-0.30292 -0.10834 0.01134 0.04383
7754
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
7755
-0.29379 -0.10418 -0.01866 0.02357
7756
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
7757
-0.29276 -0.11142 -0.01766 0.02634
7758
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
7759
-0.29276 -0.11137 -0.01786 0.02648
7760
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
7761
-0.29723 -0.09290 0.00234 0.01231
7762
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
7763
-0.29480 -0.09642 -0.01441 0.01116
7764
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
7765
-0.29088 -0.10171 -0.03160 0.01172
7766
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
7767
-0.28689 -0.10578 -0.04304 0.01784
7768
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
7769
-0.29726 -0.09269 0.00210 0.01233
7770
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
7771
-0.29723 -0.09290 0.00234 0.01231
7772
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
7773
-0.29480 -0.09642 -0.01441 0.01116
7774
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
7775
-0.29088 -0.10171 -0.03160 0.01172
7776
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
7777
-0.28689 -0.10578 -0.04304 0.01784
7778
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
7779
-0.29388 -0.10363 -0.01919 0.02362
7780
prteigrs : prtvol=0 or 1, do not print more k-points.
7781
7782
7783
,Min el dens= 2.7751E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
7784
, next min= 3.0192E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
7785
,Max el dens= 9.2882E-02 el/bohr^3 at reduced coord. 0.1875 0.1250 0.5000
7786
, next max= 9.2882E-02 el/bohr^3 at reduced coord. 0.1875 0.5000 0.1250
7787
7788
================================================================================
7789
== DATASET 33 ==================================================================
7790
7791
mkfilename : getwfk/=0, take file _WFK from output of DATASET 32.
7792
7793
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
7794
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
7795
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
7796
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
7797
Unit cell volume ucvol= 3.0109659E+02 bohr^3
7798
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
7799
7800
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
7801
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
7802
--------------------------------------------------------------------------------
7803
7804
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS32_WFK
7805
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
7806
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
7807
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
7808
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
7809
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
7810
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
7811
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
7812
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
7813
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
7814
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
7815
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
7816
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
7817
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
7818
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
7819
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
7820
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
7821
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
7822
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
7823
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
7824
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
7825
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
7826
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
7827
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
7828
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
7829
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
7830
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
7831
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
7832
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
7833
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
7834
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
7835
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
7836
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
7837
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
7838
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
7839
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
7840
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
7841
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
7842
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
7843
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
7844
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
7845
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
7846
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
7847
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
7848
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
7849
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
7850
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
7851
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
7852
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
7853
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
7854
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
7855
newkpt: prtvol=0 or 1, do not print more k-points.
7856
7857
7858
==> initialize data related to q vector <==
7859
7860
The list of irreducible perturbations for this q vector is:
7861
1) idir= 1 ipert= 3
7862
2) idir= 2 ipert= 3
7863
3) idir= 3 ipert= 3
7864
7865
================================================================================
7866
7867
--------------------------------------------------------------------------------
7868
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
7869
Perturbation : derivative vs k along direction 1
7870
7871
loper3 : COMMENT -
7872
In a d/dk calculation, iscf is set to -3 automatically.
7873
The set of symmetries contains only one element for this perturbation.
7874
symkpt : not enough symmetry to change the number of k points.
7875
7876
--------------------------------------------------------------------------------
7877
7878
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS32_WFK
7879
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
7880
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
7881
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
7882
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
7883
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
7884
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
7885
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
7886
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
7887
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
7888
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
7889
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
7890
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
7891
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
7892
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
7893
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
7894
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
7895
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
7896
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
7897
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
7898
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
7899
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
7900
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
7901
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
7902
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
7903
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
7904
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
7905
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
7906
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
7907
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
7908
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
7909
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
7910
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
7911
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
7912
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
7913
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
7914
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
7915
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
7916
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
7917
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
7918
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
7919
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
7920
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
7921
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
7922
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
7923
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
7924
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
7925
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
7926
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
7927
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
7928
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
7929
newkpt: prtvol=0 or 1, do not print more k-points.
7930
7931
--------------------------------------------------------------------------------
7932
7933
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS32_WFK
7934
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
7935
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
7936
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
7937
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
7938
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
7939
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
7940
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
7941
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
7942
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
7943
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
7944
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
7945
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
7946
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
7947
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
7948
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
7949
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
7950
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
7951
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
7952
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
7953
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
7954
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
7955
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
7956
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
7957
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
7958
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
7959
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
7960
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
7961
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
7962
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
7963
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
7964
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
7965
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
7966
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
7967
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
7968
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
7969
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
7970
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
7971
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
7972
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
7973
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
7974
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
7975
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
7976
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
7977
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
7978
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
7979
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
7980
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
7981
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
7982
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
7983
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
7984
newkpt: prtvol=0 or 1, do not print more k-points.
7985
7986
Initialisation of the first-order wave-functions :
7987
ireadwf= 0
7988
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
7989
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
7990
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
7991
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
7992
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
7993
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
7994
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
7995
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
7996
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
7997
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
7998
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
7999
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
8000
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
8001
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
8002
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
8003
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
8004
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
8005
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
8006
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
8007
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
8008
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
8009
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
8010
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
8011
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
8012
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
8013
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
8014
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
8015
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
8016
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
8017
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
8018
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
8019
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
8020
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
8021
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
8022
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
8023
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
8024
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
8025
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
8026
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
8027
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
8028
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
8029
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
8030
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
8031
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
8032
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
8033
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
8034
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
8035
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
8036
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
8037
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
8038
newkpt: prtvol=0 or 1, do not print more k-points.
8039
8040
8041
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
8042
-ETOT 1 -8.8290457107687 -8.829E+00 5.226E-01 0.000E+00
8043
ETOT 2 -8.8319151042143 -2.869E-03 2.759E-04 0.000E+00
8044
ETOT 3 -8.8319166158713 -1.512E-06 1.890E-07 0.000E+00
8045
ETOT 4 -8.8319166189710 -3.100E-09 5.334E-10 0.000E+00
8046
ETOT 5 -8.8319166189814 -1.040E-11 2.349E-12 0.000E+00
8047
ETOT 6 -8.8319166189815 -4.086E-14 9.928E-15 0.000E+00
8048
ETOT 7 -8.8319166189814 2.665E-14 4.582E-17 0.000E+00
8049
ETOT 8 -8.8319166189814 0.000E+00 1.982E-19 0.000E+00
8050
ETOT 9 -8.8319166189814 1.776E-15 9.251E-22 0.000E+00
8051
ETOT 10 -8.8319166189814 -3.553E-15 9.952E-23 0.000E+00
8052
8053
At SCF step 10 max residual= 9.95E-23 < tolwfr= 1.00E-22 =>converged.
8054
================================================================================
8055
8056
----iterations are completed or convergence reached----
8057
8058
Mean square residual over all n,k,spin= 3.7593E-23; max= 9.9520E-23
8059
-0.0833 -0.1667 0.0000 1 6.62589E-23 kpt; spin; max resid(k); each band:
8060
6.02E-23 4.40E-23 1.33E-23 6.63E-23
8061
-0.1667 -0.0833 0.0000 1 3.34050E-23 kpt; spin; max resid(k); each band:
8062
1.11E-23 1.51E-23 3.34E-23 8.53E-24
8063
-0.0833 -0.0833 0.0833 1 6.66485E-23 kpt; spin; max resid(k); each band:
8064
1.72E-23 5.06E-23 6.66E-23 5.64E-23
8065
-0.0833 -0.3333 0.0000 1 7.94980E-23 kpt; spin; max resid(k); each band:
8066
6.15E-23 7.95E-23 4.93E-23 1.08E-23
8067
-0.1667 -0.2500 0.0000 1 9.11030E-23 kpt; spin; max resid(k); each band:
8068
2.31E-23 1.37E-23 4.61E-23 9.11E-23
8069
-0.0833 -0.2500 0.0833 1 4.22584E-23 kpt; spin; max resid(k); each band:
8070
4.02E-23 7.59E-24 4.23E-23 3.96E-23
8071
-0.2500 -0.1667 0.0000 1 7.95258E-23 kpt; spin; max resid(k); each band:
8072
1.24E-23 1.11E-23 7.95E-23 7.72E-23
8073
-0.1667 -0.1667 0.0833 1 8.62547E-23 kpt; spin; max resid(k); each band:
8074
4.94E-23 8.63E-23 4.42E-23 4.79E-24
8075
-0.0833 -0.1667 0.1667 1 5.10246E-23 kpt; spin; max resid(k); each band:
8076
3.80E-23 6.26E-24 5.10E-23 2.76E-23
8077
-0.3333 -0.0833 0.0000 1 6.32479E-23 kpt; spin; max resid(k); each band:
8078
2.42E-23 4.84E-23 6.32E-23 4.20E-23
8079
-0.2500 -0.0833 0.0833 1 4.10698E-23 kpt; spin; max resid(k); each band:
8080
4.11E-23 3.79E-24 9.13E-24 1.04E-23
8081
-0.1667 -0.0833 0.1667 1 9.28277E-23 kpt; spin; max resid(k); each band:
8082
4.89E-23 1.29E-23 9.28E-23 3.90E-23
8083
-0.0833 -0.0833 0.2500 1 8.67255E-23 kpt; spin; max resid(k); each band:
8084
1.56E-23 6.73E-25 8.67E-23 5.08E-24
8085
-0.0833 0.5000 0.0000 1 3.45945E-23 kpt; spin; max resid(k); each band:
8086
3.16E-23 3.46E-23 3.04E-23 3.12E-23
8087
-0.1667 -0.4167 0.0000 1 9.95100E-23 kpt; spin; max resid(k); each band:
8088
4.50E-23 9.95E-23 4.88E-23 2.57E-23
8089
-0.0833 -0.4167 0.0833 1 8.35922E-23 kpt; spin; max resid(k); each band:
8090
8.36E-23 2.39E-23 2.70E-23 1.29E-23
8091
-0.2500 -0.3333 0.0000 1 7.37650E-23 kpt; spin; max resid(k); each band:
8092
2.38E-23 2.24E-23 1.55E-23 7.38E-23
8093
-0.1667 -0.3333 0.0833 1 7.69899E-23 kpt; spin; max resid(k); each band:
8094
7.70E-23 1.46E-24 1.30E-23 5.24E-23
8095
-0.0833 -0.3333 0.1667 1 7.60524E-23 kpt; spin; max resid(k); each band:
8096
2.23E-23 2.00E-23 1.74E-23 7.61E-23
8097
-0.3333 -0.2500 0.0000 1 9.46881E-23 kpt; spin; max resid(k); each band:
8098
4.43E-23 2.67E-23 1.57E-23 9.47E-23
8099
-0.2500 -0.2500 0.0833 1 9.57054E-23 kpt; spin; max resid(k); each band:
8100
9.57E-23 1.63E-23 4.82E-24 6.22E-23
8101
-0.1667 -0.2500 0.1667 1 9.12005E-23 kpt; spin; max resid(k); each band:
8102
9.12E-23 2.97E-24 3.56E-23 4.63E-23
8103
-0.0833 -0.2500 0.2500 1 5.94607E-23 kpt; spin; max resid(k); each band:
8104
2.71E-23 1.25E-23 5.95E-23 4.06E-23
8105
-0.4167 -0.1667 0.0000 1 3.79073E-23 kpt; spin; max resid(k); each band:
8106
3.79E-23 5.72E-25 7.29E-24 4.77E-24
8107
-0.3333 -0.1667 0.0833 1 5.61231E-23 kpt; spin; max resid(k); each band:
8108
5.61E-23 1.87E-24 2.90E-23 5.62E-24
8109
-0.2500 -0.1667 0.1667 1 3.51066E-23 kpt; spin; max resid(k); each band:
8110
3.51E-23 7.28E-24 1.69E-23 1.50E-23
8111
-0.1667 -0.1667 0.2500 1 7.97555E-23 kpt; spin; max resid(k); each band:
8112
7.98E-23 5.92E-25 6.94E-23 3.22E-24
8113
-0.0833 -0.1667 0.3333 1 9.53390E-23 kpt; spin; max resid(k); each band:
8114
9.53E-23 2.58E-23 3.01E-23 5.53E-24
8115
0.5000 -0.0833 0.0000 1 8.10869E-23 kpt; spin; max resid(k); each band:
8116
1.34E-23 1.79E-23 1.62E-23 8.11E-23
8117
-0.4167 -0.0833 0.0833 1 9.84270E-23 kpt; spin; max resid(k); each band:
8118
9.84E-23 3.40E-23 5.52E-23 2.48E-24
8119
-0.3333 -0.0833 0.1667 1 6.99229E-23 kpt; spin; max resid(k); each band:
8120
4.80E-23 1.69E-23 3.02E-23 6.99E-23
8121
-0.2500 -0.0833 0.2500 1 8.46105E-23 kpt; spin; max resid(k); each band:
8122
5.38E-23 6.44E-24 8.46E-23 3.89E-24
8123
-0.1667 -0.0833 0.3333 1 3.57751E-23 kpt; spin; max resid(k); each band:
8124
2.81E-23 2.64E-23 3.58E-23 7.84E-24
8125
-0.0833 -0.0833 0.4167 1 4.22021E-23 kpt; spin; max resid(k); each band:
8126
3.68E-23 3.02E-23 4.22E-23 1.44E-23
8127
-0.0833 0.3333 0.0000 1 6.71427E-23 kpt; spin; max resid(k); each band:
8128
4.47E-23 2.18E-23 7.60E-24 6.71E-23
8129
-0.1667 0.4167 0.0000 1 9.53353E-23 kpt; spin; max resid(k); each band:
8130
2.32E-23 9.53E-23 3.08E-23 6.82E-23
8131
-0.0833 0.4167 0.0833 1 3.42246E-23 kpt; spin; max resid(k); each band:
8132
2.78E-23 2.58E-23 3.42E-23 8.40E-24
8133
-0.2500 0.5000 0.0000 1 9.69142E-23 kpt; spin; max resid(k); each band:
8134
5.34E-23 4.24E-23 9.69E-23 3.35E-23
8135
-0.1667 0.5000 0.0833 1 1.23605E-23 kpt; spin; max resid(k); each band:
8136
1.24E-23 9.66E-25 2.25E-24 3.44E-24
8137
-0.0833 0.5000 0.1667 1 9.11363E-23 kpt; spin; max resid(k); each band:
8138
1.75E-23 3.73E-23 9.11E-23 6.63E-23
8139
-0.3333 -0.4167 0.0000 1 4.66728E-23 kpt; spin; max resid(k); each band:
8140
4.67E-23 2.94E-23 1.96E-24 3.58E-23
8141
-0.2500 -0.4167 0.0833 1 7.65094E-23 kpt; spin; max resid(k); each band:
8142
4.17E-23 4.19E-23 1.24E-23 7.65E-23
8143
-0.1667 -0.4167 0.1667 1 7.01170E-23 kpt; spin; max resid(k); each band:
8144
1.49E-23 1.06E-23 7.01E-23 1.63E-23
8145
-0.0833 -0.4167 0.2500 1 6.94731E-23 kpt; spin; max resid(k); each band:
8146
4.42E-23 6.95E-23 4.32E-23 9.16E-24
8147
-0.4167 -0.3333 0.0000 1 9.03640E-23 kpt; spin; max resid(k); each band:
8148
2.41E-23 4.18E-23 1.37E-24 9.04E-23
8149
-0.3333 -0.3333 0.0833 1 6.42175E-23 kpt; spin; max resid(k); each band:
8150
6.42E-23 1.31E-23 2.66E-23 1.80E-23
8151
-0.2500 -0.3333 0.1667 1 3.70768E-23 kpt; spin; max resid(k); each band:
8152
1.80E-23 3.71E-23 1.55E-23 2.54E-24
8153
-0.1667 -0.3333 0.2500 1 7.03430E-23 kpt; spin; max resid(k); each band:
8154
7.03E-23 4.99E-23 1.76E-23 8.81E-24
8155
-0.0833 -0.3333 0.3333 1 9.45653E-23 kpt; spin; max resid(k); each band:
8156
2.94E-23 5.84E-23 9.46E-23 7.85E-24
8157
0.5000 -0.2500 0.0000 1 8.33601E-23 kpt; spin; max resid(k); each band:
8158
6.76E-23 3.98E-23 8.34E-23 6.67E-23
8159
outwf : prtvol=0 or 1, do not print more k-points.
8160
8161
loper3 : ek2= 1.6740062958E+01
8162
f-sum rule ratio= 1.0653552408E+00 (note : ecutsm/=0)
8163
Expectation of eigenvalue derivatives (hartree) for nkpt= 432 k points:
8164
(in case of degenerate eigenvalues, averaged derivative)
8165
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
8166
-0.02058 -0.06461 0.12775 0.19654
8167
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
8168
-0.09965 0.54113 0.11390 0.07786
8169
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
8170
-0.06015 0.23580 0.11002 0.15133
8171
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
8172
0.00704 -0.16301 0.15039 0.23212
8173
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
8174
-0.05967 0.03133 0.16704 0.14741
8175
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
8176
-0.02256 -0.08837 0.12442 0.19795
8177
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
8178
-0.12991 0.43698 0.14821 0.10253
8179
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
8180
-0.09482 0.23305 0.08191 0.20238
8181
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
8182
-0.05365 0.13680 -0.11455 0.25523
8183
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
8184
-0.16800 0.46271 0.09186 0.08148
8185
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
8186
-0.15386 0.45104 0.15758 0.10576
8187
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
8188
-0.12287 0.22390 0.39856 0.04955
8189
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
8190
-0.08060 0.14924 -0.02306 0.30299
8191
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
8192
-0.02428 -0.07511 0.35519 0.11146
8193
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
8194
-0.03536 -0.13126 0.28663 0.16024
8195
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
8196
-0.02230 -0.12747 0.27727 0.18352
8197
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
8198
-0.08684 0.11322 0.03990 0.12932
8199
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
8200
-0.05657 -0.02310 0.06657 0.21553
8201
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
8202
-0.02749 -0.08127 0.10485 0.21002
8203
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
8204
-0.14247 0.31534 0.21964 0.06828
8205
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
8206
-0.11468 0.21389 0.12490 0.10458
8207
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
8208
-0.07724 0.12757 -0.06998 0.21386
8209
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
8210
-0.03531 0.09302 -0.13922 0.19323
8211
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
8212
-0.14989 0.33328 0.15731 0.00654
8213
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
8214
-0.15285 0.32693 0.18306 0.09854
8215
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
8216
-0.13224 0.17525 0.31943 0.10224
8217
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
8218
-0.09272 0.10052 0.21725 0.08964
8219
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
8220
-0.03976 0.08275 -0.10012 0.14115
8221
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
8222
-0.04305 0.08814 0.05577 -0.03050
8223
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
8224
-0.11210 0.23371 0.03744 0.06203
8225
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
8226
-0.14116 0.26661 0.10752 0.13043
8227
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
8228
-0.13339 0.09123 0.35277 0.14730
8229
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
8230
-0.09479 0.02301 0.41467 0.10588
8231
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
8232
-0.03367 0.00638 0.19846 0.04839
8233
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
8234
-0.09623 0.09329 0.43192 0.05595
8235
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
8236
-0.08356 -0.05345 0.41104 0.15121
8237
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
8238
-0.09487 0.02313 0.41241 0.10793
8239
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
8240
-0.06429 -0.06214 0.17397 0.15074
8241
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
8242
-0.06545 -0.09269 0.28200 0.19069
8243
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
8244
-0.07347 -0.04221 0.26167 0.19842
8245
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
8246
-0.09095 0.14719 -0.09270 0.09777
8247
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
8248
-0.06927 0.05450 -0.05279 0.16388
8249
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
8250
-0.04870 -0.03232 0.02878 0.24316
8251
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
8252
-0.03584 -0.04592 0.07342 0.22782
8253
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
8254
-0.12233 0.18917 0.25741 0.02690
8255
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
8256
-0.10662 0.16794 0.08077 0.06453
8257
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
8258
-0.07760 0.11230 0.02723 0.00891
8259
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
8260
-0.03937 0.06027 -0.08910 0.14554
8261
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
8262
0.00133 0.02539 -0.12212 0.17705
8263
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
8264
-0.09217 0.15657 0.19314 -0.04173
8265
prteigrs : prtvol=0 or 1, do not print more k-points.
8266
8267
8268
Eight components of 2nd-order total energy (hartree) are
8269
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
8270
kin0= 2.31838446E+01 eigvalue= -1.23571949E+00 local= -1.80042312E+01
8271
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
8272
kin1= -1.78341138E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
8273
7,8,9: eventually, occupation + non-local contributions
8274
edocc= 0.00000000E+00 enl0= 4.88802273E+00 enl1= 1.70280565E-01
8275
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
8276
erelax= -8.83191662E+00
8277
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
8278
2DEtotal= -0.8831916619E+01 Ha. Also 2DEtotal= -0.240328678991E+03 eV
8279
( non-var. 2DEtotal : -8.8319166190E+00 Ha)
8280
8281
--------------------------------------------------------------------------------
8282
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
8283
Perturbation : derivative vs k along direction 2
8284
The set of symmetries contains only one element for this perturbation.
8285
symkpt : not enough symmetry to change the number of k points.
8286
8287
--------------------------------------------------------------------------------
8288
8289
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS32_WFK
8290
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
8291
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
8292
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
8293
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
8294
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
8295
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
8296
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
8297
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
8298
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
8299
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
8300
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
8301
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
8302
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
8303
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
8304
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
8305
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
8306
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
8307
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
8308
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
8309
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
8310
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
8311
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
8312
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
8313
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
8314
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
8315
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
8316
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
8317
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
8318
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
8319
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
8320
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
8321
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
8322
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
8323
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
8324
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
8325
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
8326
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
8327
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
8328
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
8329
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
8330
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
8331
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
8332
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
8333
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
8334
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
8335
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
8336
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
8337
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
8338
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
8339
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
8340
newkpt: prtvol=0 or 1, do not print more k-points.
8341
8342
--------------------------------------------------------------------------------
8343
8344
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS32_WFK
8345
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
8346
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
8347
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
8348
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
8349
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
8350
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
8351
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
8352
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
8353
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
8354
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
8355
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
8356
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
8357
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
8358
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
8359
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
8360
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
8361
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
8362
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
8363
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
8364
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
8365
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
8366
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
8367
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
8368
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
8369
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
8370
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
8371
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
8372
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
8373
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
8374
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
8375
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
8376
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
8377
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
8378
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
8379
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
8380
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
8381
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
8382
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
8383
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
8384
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
8385
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
8386
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
8387
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
8388
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
8389
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
8390
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
8391
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
8392
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
8393
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
8394
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
8395
newkpt: prtvol=0 or 1, do not print more k-points.
8396
8397
Initialisation of the first-order wave-functions :
8398
ireadwf= 0
8399
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
8400
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
8401
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
8402
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
8403
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
8404
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
8405
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
8406
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
8407
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
8408
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
8409
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
8410
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
8411
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
8412
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
8413
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
8414
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
8415
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
8416
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
8417
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
8418
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
8419
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
8420
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
8421
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
8422
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
8423
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
8424
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
8425
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
8426
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
8427
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
8428
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
8429
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
8430
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
8431
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
8432
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
8433
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
8434
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
8435
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
8436
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
8437
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
8438
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
8439
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
8440
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
8441
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
8442
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
8443
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
8444
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
8445
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
8446
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
8447
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
8448
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
8449
newkpt: prtvol=0 or 1, do not print more k-points.
8450
8451
8452
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
8453
-ETOT 1 -8.8298753529486 -8.830E+00 5.339E-01 0.000E+00
8454
ETOT 2 -8.8327425909892 -2.867E-03 2.732E-04 0.000E+00
8455
ETOT 3 -8.8327440787392 -1.488E-06 1.901E-07 0.000E+00
8456
ETOT 4 -8.8327440817457 -3.006E-09 5.644E-10 0.000E+00
8457
ETOT 5 -8.8327440817557 -9.985E-12 2.521E-12 0.000E+00
8458
ETOT 6 -8.8327440817558 -7.283E-14 1.082E-14 0.000E+00
8459
ETOT 7 -8.8327440817558 -4.086E-14 5.065E-17 0.000E+00
8460
ETOT 8 -8.8327440817558 2.487E-14 2.228E-19 0.000E+00
8461
ETOT 9 -8.8327440817558 0.000E+00 1.054E-21 0.000E+00
8462
ETOT 10 -8.8327440817558 0.000E+00 9.971E-23 0.000E+00
8463
8464
At SCF step 10 max residual= 9.97E-23 < tolwfr= 1.00E-22 =>converged.
8465
================================================================================
8466
8467
----iterations are completed or convergence reached----
8468
8469
Mean square residual over all n,k,spin= 3.7860E-23; max= 9.9712E-23
8470
-0.0833 -0.1667 0.0000 1 2.53617E-23 kpt; spin; max resid(k); each band:
8471
1.45E-23 1.33E-23 2.54E-23 9.72E-24
8472
-0.1667 -0.0833 0.0000 1 6.00121E-23 kpt; spin; max resid(k); each band:
8473
4.68E-23 4.95E-23 1.57E-23 6.00E-23
8474
-0.0833 -0.0833 0.0833 1 6.61630E-23 kpt; spin; max resid(k); each band:
8475
1.94E-23 3.75E-23 6.62E-23 4.59E-23
8476
-0.0833 -0.3333 0.0000 1 9.71477E-23 kpt; spin; max resid(k); each band:
8477
2.44E-23 4.36E-23 5.51E-24 9.71E-23
8478
-0.1667 -0.2500 0.0000 1 8.44977E-23 kpt; spin; max resid(k); each band:
8479
6.23E-23 1.09E-23 8.45E-23 6.42E-23
8480
-0.0833 -0.2500 0.0833 1 4.13538E-23 kpt; spin; max resid(k); each band:
8481
4.14E-23 3.56E-24 9.36E-24 1.11E-23
8482
-0.2500 -0.1667 0.0000 1 4.27169E-23 kpt; spin; max resid(k); each band:
8483
2.35E-23 1.40E-23 1.33E-23 4.27E-23
8484
-0.1667 -0.1667 0.0833 1 9.44242E-23 kpt; spin; max resid(k); each band:
8485
5.01E-23 9.44E-23 7.41E-23 8.87E-23
8486
-0.0833 -0.1667 0.1667 1 8.91646E-23 kpt; spin; max resid(k); each band:
8487
4.47E-23 2.01E-23 8.92E-23 4.38E-23
8488
-0.3333 -0.0833 0.0000 1 7.83048E-23 kpt; spin; max resid(k); each band:
8489
3.88E-23 7.83E-23 1.28E-23 1.51E-23
8490
-0.2500 -0.0833 0.0833 1 4.07768E-23 kpt; spin; max resid(k); each band:
8491
4.00E-23 8.11E-24 4.08E-23 3.89E-23
8492
-0.1667 -0.0833 0.1667 1 5.23124E-23 kpt; spin; max resid(k); each band:
8493
3.74E-23 6.42E-24 5.23E-23 2.62E-23
8494
-0.0833 -0.0833 0.2500 1 4.76135E-23 kpt; spin; max resid(k); each band:
8495
1.56E-23 6.86E-25 4.76E-23 8.60E-24
8496
-0.0833 0.5000 0.0000 1 7.12011E-23 kpt; spin; max resid(k); each band:
8497
1.36E-23 1.77E-23 1.81E-23 7.12E-23
8498
-0.1667 -0.4167 0.0000 1 4.05274E-23 kpt; spin; max resid(k); each band:
8499
4.05E-23 5.79E-25 5.67E-24 4.88E-24
8500
-0.0833 -0.4167 0.0833 1 5.34085E-23 kpt; spin; max resid(k); each band:
8501
1.36E-23 3.34E-23 5.34E-23 2.45E-24
8502
-0.2500 -0.3333 0.0000 1 4.39871E-23 kpt; spin; max resid(k); each band:
8503
4.40E-23 2.65E-23 1.68E-23 2.86E-23
8504
-0.1667 -0.3333 0.0833 1 5.54510E-23 kpt; spin; max resid(k); each band:
8505
5.55E-23 1.74E-24 2.92E-23 5.96E-24
8506
-0.0833 -0.3333 0.1667 1 7.35616E-23 kpt; spin; max resid(k); each band:
8507
4.86E-23 1.78E-23 2.97E-23 7.36E-23
8508
-0.3333 -0.2500 0.0000 1 3.17646E-23 kpt; spin; max resid(k); each band:
8509
2.48E-23 2.24E-23 1.47E-23 3.18E-23
8510
-0.2500 -0.2500 0.0833 1 9.04710E-23 kpt; spin; max resid(k); each band:
8511
9.05E-23 1.61E-23 5.45E-23 6.24E-23
8512
-0.1667 -0.2500 0.1667 1 3.50368E-23 kpt; spin; max resid(k); each band:
8513
3.50E-23 6.65E-24 1.65E-23 1.62E-23
8514
-0.0833 -0.2500 0.2500 1 8.56323E-23 kpt; spin; max resid(k); each band:
8515
5.38E-23 4.53E-23 8.56E-23 4.17E-24
8516
-0.4167 -0.1667 0.0000 1 8.30684E-23 kpt; spin; max resid(k); each band:
8517
4.76E-23 8.31E-23 4.55E-23 2.52E-23
8518
-0.3333 -0.1667 0.0833 1 7.78246E-23 kpt; spin; max resid(k); each band:
8519
7.78E-23 1.45E-24 1.26E-23 4.83E-23
8520
-0.2500 -0.1667 0.1667 1 8.82100E-23 kpt; spin; max resid(k); each band:
8521
8.82E-23 3.65E-24 3.62E-23 4.42E-23
8522
-0.1667 -0.1667 0.2500 1 8.06414E-23 kpt; spin; max resid(k); each band:
8523
8.06E-23 5.61E-25 5.90E-23 3.20E-24
8524
-0.0833 -0.1667 0.3333 1 3.18643E-23 kpt; spin; max resid(k); each band:
8525
2.81E-23 2.52E-23 3.19E-23 8.62E-24
8526
0.5000 -0.0833 0.0000 1 3.90459E-23 kpt; spin; max resid(k); each band:
8527
3.12E-23 3.24E-23 2.88E-23 3.90E-23
8528
-0.4167 -0.0833 0.0833 1 8.52853E-23 kpt; spin; max resid(k); each band:
8529
8.53E-23 2.33E-23 3.00E-23 1.34E-23
8530
-0.3333 -0.0833 0.1667 1 7.72565E-23 kpt; spin; max resid(k); each band:
8531
2.28E-23 2.06E-23 7.59E-23 7.73E-23
8532
-0.2500 -0.0833 0.2500 1 6.08654E-23 kpt; spin; max resid(k); each band:
8533
2.80E-23 1.29E-23 6.09E-23 3.99E-23
8534
-0.1667 -0.0833 0.3333 1 9.77262E-23 kpt; spin; max resid(k); each band:
8535
9.77E-23 2.95E-23 3.04E-23 5.40E-24
8536
-0.0833 -0.0833 0.4167 1 5.90081E-23 kpt; spin; max resid(k); each band:
8537
3.66E-23 3.20E-23 5.90E-23 1.63E-23
8538
-0.0833 0.3333 0.0000 1 8.70435E-23 kpt; spin; max resid(k); each band:
8539
8.70E-23 2.65E-23 3.34E-23 6.21E-24
8540
-0.1667 0.4167 0.0000 1 4.94605E-23 kpt; spin; max resid(k); each band:
8541
4.95E-23 4.55E-23 2.11E-23 7.75E-24
8542
-0.0833 0.4167 0.0833 1 5.53916E-23 kpt; spin; max resid(k); each band:
8543
1.40E-23 3.33E-23 5.54E-23 2.26E-24
8544
-0.2500 0.5000 0.0000 1 8.10596E-23 kpt; spin; max resid(k); each band:
8545
7.00E-23 4.05E-23 8.11E-23 6.32E-23
8546
-0.1667 0.5000 0.0833 1 7.50818E-23 kpt; spin; max resid(k); each band:
8547
4.73E-23 2.24E-23 7.51E-23 5.41E-23
8548
-0.0833 0.5000 0.1667 1 7.67973E-23 kpt; spin; max resid(k); each band:
8549
4.60E-23 2.24E-23 7.68E-23 5.08E-23
8550
-0.3333 -0.4167 0.0000 1 3.79502E-23 kpt; spin; max resid(k); each band:
8551
2.54E-23 3.80E-23 1.44E-24 4.62E-24
8552
-0.2500 -0.4167 0.0833 1 8.52367E-23 kpt; spin; max resid(k); each band:
8553
7.59E-23 8.52E-23 2.41E-23 1.60E-23
8554
-0.1667 -0.4167 0.1667 1 5.56454E-23 kpt; spin; max resid(k); each band:
8555
5.56E-23 1.77E-23 1.65E-23 8.10E-24
8556
-0.0833 -0.4167 0.2500 1 5.07290E-23 kpt; spin; max resid(k); each band:
8557
5.07E-23 2.59E-23 1.04E-23 1.61E-23
8558
-0.4167 -0.3333 0.0000 1 5.25050E-23 kpt; spin; max resid(k); each band:
8559
5.25E-23 2.87E-23 1.91E-24 3.77E-23
8560
-0.3333 -0.3333 0.0833 1 5.95761E-23 kpt; spin; max resid(k); each band:
8561
5.96E-23 2.47E-23 1.80E-23 1.80E-23
8562
-0.2500 -0.3333 0.1667 1 7.17100E-23 kpt; spin; max resid(k); each band:
8563
1.87E-23 7.17E-23 5.36E-23 6.54E-23
8564
-0.1667 -0.3333 0.2500 1 6.35373E-23 kpt; spin; max resid(k); each band:
8565
2.28E-23 6.35E-23 1.54E-23 3.51E-24
8566
-0.0833 -0.3333 0.3333 1 8.02456E-23 kpt; spin; max resid(k); each band:
8567
4.20E-23 8.02E-23 1.39E-23 2.25E-23
8568
0.5000 -0.2500 0.0000 1 9.33814E-23 kpt; spin; max resid(k); each band:
8569
5.33E-23 4.23E-23 9.34E-23 3.35E-23
8570
outwf : prtvol=0 or 1, do not print more k-points.
8571
8572
loper3 : ek2= 1.6740062958E+01
8573
f-sum rule ratio= 1.0654394637E+00 (note : ecutsm/=0)
8574
Expectation of eigenvalue derivatives (hartree) for nkpt= 432 k points:
8575
(in case of degenerate eigenvalues, averaged derivative)
8576
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
8577
-0.09986 0.54192 0.11440 0.07642
8578
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
8579
-0.02070 -0.06271 0.12821 0.19357
8580
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
8581
-0.06029 0.24151 0.13214 0.12163
8582
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
8583
-0.16847 0.46274 0.06234 0.11212
8584
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
8585
-0.13022 0.43954 0.14336 0.10472
8586
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
8587
-0.15425 0.45174 0.15653 0.10701
8588
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
8589
-0.05988 0.03524 0.16395 0.14623
8590
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
8591
-0.09507 0.23782 0.22849 0.04975
8592
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
8593
-0.12315 0.22657 0.39550 0.04973
8594
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
8595
0.00687 -0.16355 0.19946 0.18435
8596
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
8597
-0.02275 -0.08762 0.12443 0.19756
8598
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
8599
-0.05385 0.13962 -0.11784 0.25502
8600
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
8601
-0.08082 0.15049 0.23579 0.04125
8602
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
8603
-0.04316 0.08801 0.05628 -0.03041
8604
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
8605
-0.15034 0.33339 0.15804 0.00673
8606
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
8607
-0.11247 0.23369 0.03672 0.06365
8608
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
8609
-0.14285 0.31815 0.21670 0.06853
8610
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
8611
-0.15326 0.32824 0.18056 0.10063
8612
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
8613
-0.14155 0.26730 0.10652 0.13177
8614
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
8615
-0.08715 0.11752 0.03507 0.12969
8616
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
8617
-0.11501 0.21748 0.13170 0.09327
8618
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
8619
-0.13260 0.17757 0.31711 0.10230
8620
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
8621
-0.13373 0.09301 0.35060 0.14857
8622
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
8623
-0.03567 -0.13127 0.28688 0.16080
8624
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
8625
-0.05687 -0.02099 0.06512 0.21535
8626
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
8627
-0.07754 0.13022 -0.07198 0.21286
8628
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
8629
-0.09299 0.10160 0.22742 0.07732
8630
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
8631
-0.09500 0.02346 0.41411 0.10602
8632
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
8633
-0.02445 -0.07526 0.35529 0.11202
8634
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
8635
-0.02258 -0.12770 0.27954 0.18210
8636
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
8637
-0.02777 -0.08034 0.10446 0.21005
8638
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
8639
-0.03559 0.09525 -0.14208 0.19422
8640
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
8641
-0.03997 0.08348 -0.10010 0.14010
8642
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
8643
-0.03377 0.00652 0.21301 0.03267
8644
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
8645
0.15845 -0.37346 -0.03979 -0.09650
8646
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
8647
0.04364 -0.08601 0.04975 -0.08852
8648
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
8649
0.11262 -0.23466 -0.03746 -0.06152
8650
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
8651
-0.09233 0.15655 0.19372 -0.04170
8652
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
8653
-0.03566 0.06169 0.07727 -0.02962
8654
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
8655
0.03603 -0.06340 -0.07723 0.03145
8656
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
8657
-0.12265 0.19097 0.25573 0.02702
8658
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
8659
-0.11824 0.17093 0.24073 0.03977
8660
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
8661
-0.08967 0.12137 0.09755 0.09432
8662
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
8663
-0.04132 0.06170 -0.04926 0.10666
8664
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
8665
-0.09133 0.15057 -0.09635 0.09801
8666
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
8667
-0.10698 0.17022 0.08226 0.06026
8668
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
8669
-0.10991 0.11313 0.16071 0.19475
8670
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
8671
-0.09900 0.02878 0.21544 0.19195
8672
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
8673
-0.07850 -0.00962 0.14628 0.15743
8674
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
8675
-0.06473 -0.06059 0.17271 0.15118
8676
prteigrs : prtvol=0 or 1, do not print more k-points.
8677
8678
8679
Eight components of 2nd-order total energy (hartree) are
8680
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
8681
kin0= 2.31818936E+01 eigvalue= -1.22648635E+00 local= -1.80283358E+01
8682
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
8683
kin1= -1.78355237E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
8684
7,8,9: eventually, occupation + non-local contributions
8685
edocc= 0.00000000E+00 enl0= 4.90567268E+00 enl1= 1.70035536E-01
8686
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
8687
erelax= -8.83274408E+00
8688
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
8689
2DEtotal= -0.8832744082E+01 Ha. Also 2DEtotal= -0.240351195399E+03 eV
8690
( non-var. 2DEtotal : -8.8327440817E+00 Ha)
8691
8692
--------------------------------------------------------------------------------
8693
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
8694
Perturbation : derivative vs k along direction 3
8695
The set of symmetries contains only one element for this perturbation.
8696
symkpt : not enough symmetry to change the number of k points.
8697
8698
--------------------------------------------------------------------------------
8699
8700
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS32_WFK
8701
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
8702
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
8703
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
8704
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
8705
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
8706
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
8707
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
8708
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
8709
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
8710
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
8711
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
8712
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
8713
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
8714
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
8715
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
8716
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
8717
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
8718
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
8719
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
8720
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
8721
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
8722
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
8723
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
8724
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
8725
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
8726
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
8727
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
8728
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
8729
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
8730
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
8731
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
8732
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
8733
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
8734
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
8735
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
8736
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
8737
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
8738
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
8739
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
8740
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
8741
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
8742
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
8743
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
8744
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
8745
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
8746
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
8747
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
8748
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
8749
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
8750
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
8751
newkpt: prtvol=0 or 1, do not print more k-points.
8752
8753
--------------------------------------------------------------------------------
8754
8755
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS32_WFK
8756
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
8757
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
8758
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
8759
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
8760
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
8761
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
8762
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
8763
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
8764
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
8765
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
8766
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
8767
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
8768
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
8769
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
8770
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
8771
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
8772
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
8773
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
8774
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
8775
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
8776
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
8777
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
8778
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
8779
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
8780
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
8781
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
8782
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
8783
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
8784
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
8785
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
8786
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
8787
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
8788
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
8789
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
8790
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
8791
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
8792
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
8793
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
8794
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
8795
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
8796
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
8797
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
8798
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
8799
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
8800
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
8801
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
8802
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
8803
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
8804
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
8805
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
8806
newkpt: prtvol=0 or 1, do not print more k-points.
8807
8808
Initialisation of the first-order wave-functions :
8809
ireadwf= 0
8810
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
8811
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
8812
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
8813
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
8814
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
8815
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
8816
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
8817
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
8818
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
8819
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
8820
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
8821
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
8822
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
8823
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
8824
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
8825
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
8826
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
8827
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
8828
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
8829
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
8830
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
8831
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
8832
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
8833
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
8834
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
8835
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
8836
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
8837
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
8838
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
8839
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
8840
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
8841
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
8842
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
8843
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
8844
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
8845
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
8846
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
8847
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
8848
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
8849
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
8850
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
8851
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
8852
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
8853
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
8854
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
8855
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
8856
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
8857
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
8858
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
8859
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
8860
newkpt: prtvol=0 or 1, do not print more k-points.
8861
8862
8863
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
8864
-ETOT 1 -8.8298753528214 -8.830E+00 5.339E-01 0.000E+00
8865
ETOT 2 -8.8327425908617 -2.867E-03 2.732E-04 0.000E+00
8866
ETOT 3 -8.8327440786118 -1.488E-06 1.901E-07 0.000E+00
8867
ETOT 4 -8.8327440816182 -3.006E-09 5.644E-10 0.000E+00
8868
ETOT 5 -8.8327440816284 -1.014E-11 2.521E-12 0.000E+00
8869
ETOT 6 -8.8327440816283 3.730E-14 1.082E-14 0.000E+00
8870
ETOT 7 -8.8327440816283 4.619E-14 5.065E-17 0.000E+00
8871
ETOT 8 -8.8327440816283 1.066E-14 2.228E-19 0.000E+00
8872
ETOT 9 -8.8327440816283 1.776E-15 1.054E-21 0.000E+00
8873
ETOT 10 -8.8327440816283 0.000E+00 9.971E-23 0.000E+00
8874
8875
At SCF step 10 max residual= 9.97E-23 < tolwfr= 1.00E-22 =>converged.
8876
================================================================================
8877
8878
----iterations are completed or convergence reached----
8879
8880
Mean square residual over all n,k,spin= 3.7861E-23; max= 9.9712E-23
8881
-0.0833 -0.1667 0.0000 1 6.61601E-23 kpt; spin; max resid(k); each band:
8882
1.94E-23 3.75E-23 6.62E-23 4.59E-23
8883
-0.1667 -0.0833 0.0000 1 6.76634E-23 kpt; spin; max resid(k); each band:
8884
1.94E-23 4.17E-23 6.77E-23 3.93E-23
8885
-0.0833 -0.0833 0.0833 1 2.53629E-23 kpt; spin; max resid(k); each band:
8886
1.45E-23 1.33E-23 2.54E-23 9.72E-24
8887
-0.0833 -0.3333 0.0000 1 4.76132E-23 kpt; spin; max resid(k); each band:
8888
1.56E-23 6.86E-25 4.76E-23 8.60E-24
8889
-0.1667 -0.2500 0.0000 1 9.44235E-23 kpt; spin; max resid(k); each band:
8890
5.01E-23 9.44E-23 7.41E-23 8.87E-23
8891
-0.0833 -0.2500 0.0833 1 8.91646E-23 kpt; spin; max resid(k); each band:
8892
4.47E-23 2.01E-23 8.92E-23 4.38E-23
8893
-0.2500 -0.1667 0.0000 1 9.86629E-23 kpt; spin; max resid(k); each band:
8894
4.94E-23 9.87E-23 6.75E-23 9.46E-23
8895
-0.1667 -0.1667 0.0833 1 8.44928E-23 kpt; spin; max resid(k); each band:
8896
6.23E-23 1.09E-23 8.45E-23 6.42E-23
8897
-0.0833 -0.1667 0.1667 1 4.13560E-23 kpt; spin; max resid(k); each band:
8898
4.14E-23 3.56E-24 9.36E-24 1.11E-23
8899
-0.3333 -0.0833 0.0000 1 4.42144E-23 kpt; spin; max resid(k); each band:
8900
1.54E-23 6.80E-25 4.42E-23 1.92E-23
8901
-0.2500 -0.0833 0.0833 1 8.98663E-23 kpt; spin; max resid(k); each band:
8902
4.42E-23 2.23E-23 8.99E-23 4.39E-23
8903
-0.1667 -0.0833 0.1667 1 4.10566E-23 kpt; spin; max resid(k); each band:
8904
4.11E-23 3.75E-24 9.42E-24 1.05E-23
8905
-0.0833 -0.0833 0.2500 1 9.71469E-23 kpt; spin; max resid(k); each band:
8906
2.44E-23 4.36E-23 5.51E-24 9.71E-23
8907
-0.0833 0.5000 0.0000 1 5.90055E-23 kpt; spin; max resid(k); each band:
8908
3.66E-23 3.20E-23 5.90E-23 1.63E-23
8909
-0.1667 -0.4167 0.0000 1 8.06328E-23 kpt; spin; max resid(k); each band:
8910
8.06E-23 5.61E-25 5.90E-23 3.20E-24
8911
-0.0833 -0.4167 0.0833 1 3.18650E-23 kpt; spin; max resid(k); each band:
8912
2.81E-23 2.52E-23 3.19E-23 8.62E-24
8913
-0.2500 -0.3333 0.0000 1 9.04697E-23 kpt; spin; max resid(k); each band:
8914
9.05E-23 1.61E-23 5.45E-23 6.24E-23
8915
-0.1667 -0.3333 0.0833 1 3.50352E-23 kpt; spin; max resid(k); each band:
8916
3.50E-23 6.65E-24 1.65E-23 1.62E-23
8917
-0.0833 -0.3333 0.1667 1 8.56330E-23 kpt; spin; max resid(k); each band:
8918
5.38E-23 4.53E-23 8.56E-23 4.17E-24
8919
-0.3333 -0.2500 0.0000 1 9.13043E-23 kpt; spin; max resid(k); each band:
8920
9.13E-23 1.62E-23 4.80E-23 6.33E-23
8921
-0.2500 -0.2500 0.0833 1 4.39869E-23 kpt; spin; max resid(k); each band:
8922
4.40E-23 2.65E-23 1.68E-23 2.86E-23
8923
-0.1667 -0.2500 0.1667 1 5.54515E-23 kpt; spin; max resid(k); each band:
8924
5.55E-23 1.74E-24 2.92E-23 5.96E-24
8925
-0.0833 -0.2500 0.2500 1 7.35641E-23 kpt; spin; max resid(k); each band:
8926
4.86E-23 1.78E-23 2.97E-23 7.36E-23
8927
-0.4167 -0.1667 0.0000 1 8.08836E-23 kpt; spin; max resid(k); each band:
8928
8.09E-23 5.60E-25 5.38E-23 3.28E-24
8929
-0.3333 -0.1667 0.0833 1 3.58148E-23 kpt; spin; max resid(k); each band:
8930
3.58E-23 6.70E-24 1.63E-23 1.57E-23
8931
-0.2500 -0.1667 0.1667 1 5.58207E-23 kpt; spin; max resid(k); each band:
8932
5.58E-23 1.77E-24 2.94E-23 5.62E-24
8933
-0.1667 -0.1667 0.2500 1 4.05265E-23 kpt; spin; max resid(k); each band:
8934
4.05E-23 5.80E-25 5.67E-24 4.88E-24
8935
-0.0833 -0.1667 0.3333 1 5.34083E-23 kpt; spin; max resid(k); each band:
8936
1.36E-23 3.34E-23 5.34E-23 2.45E-24
8937
0.5000 -0.0833 0.0000 1 5.71517E-23 kpt; spin; max resid(k); each band:
8938
3.65E-23 3.20E-23 5.72E-23 1.81E-23
8939
-0.4167 -0.0833 0.0833 1 3.24210E-23 kpt; spin; max resid(k); each band:
8940
2.87E-23 2.40E-23 3.24E-23 9.05E-24
8941
-0.3333 -0.0833 0.1667 1 8.52574E-23 kpt; spin; max resid(k); each band:
8942
5.36E-23 4.58E-23 8.53E-23 4.22E-24
8943
-0.2500 -0.0833 0.2500 1 7.51719E-23 kpt; spin; max resid(k); each band:
8944
4.92E-23 1.69E-23 2.99E-23 7.52E-23
8945
-0.1667 -0.0833 0.3333 1 5.53574E-23 kpt; spin; max resid(k); each band:
8946
1.37E-23 3.36E-23 5.54E-23 2.17E-24
8947
-0.0833 -0.0833 0.4167 1 7.12004E-23 kpt; spin; max resid(k); each band:
8948
1.36E-23 1.77E-23 1.81E-23 7.12E-23
8949
-0.0833 0.3333 0.0000 1 7.05354E-23 kpt; spin; max resid(k); each band:
8950
6.60E-23 2.75E-23 1.15E-23 7.05E-23
8951
-0.1667 0.4167 0.0000 1 9.02179E-23 kpt; spin; max resid(k); each band:
8952
8.18E-23 7.61E-23 4.34E-23 9.02E-23
8953
-0.0833 0.4167 0.0833 1 8.53430E-23 kpt; spin; max resid(k); each band:
8954
8.53E-23 2.39E-23 3.22E-23 1.23E-23
8955
-0.2500 0.5000 0.0000 1 8.01366E-23 kpt; spin; max resid(k); each band:
8956
2.60E-23 2.84E-23 8.01E-23 4.12E-23
8957
-0.1667 0.5000 0.0833 1 9.81387E-23 kpt; spin; max resid(k); each band:
8958
1.77E-23 3.72E-23 9.81E-23 6.55E-23
8959
-0.0833 0.5000 0.1667 1 1.28408E-23 kpt; spin; max resid(k); each band:
8960
1.28E-23 9.55E-25 2.01E-24 3.37E-24
8961
-0.3333 -0.4167 0.0000 1 5.95773E-23 kpt; spin; max resid(k); each band:
8962
5.96E-23 2.47E-23 1.80E-23 1.80E-23
8963
-0.2500 -0.4167 0.0833 1 7.17091E-23 kpt; spin; max resid(k); each band:
8964
1.87E-23 7.17E-23 5.36E-23 6.54E-23
8965
-0.1667 -0.4167 0.1667 1 6.35361E-23 kpt; spin; max resid(k); each band:
8966
2.28E-23 6.35E-23 1.54E-23 3.51E-24
8967
-0.0833 -0.4167 0.2500 1 8.02511E-23 kpt; spin; max resid(k); each band:
8968
4.20E-23 8.03E-23 1.39E-23 2.25E-23
8969
-0.4167 -0.3333 0.0000 1 6.08465E-23 kpt; spin; max resid(k); each band:
8970
6.08E-23 2.56E-23 1.60E-23 1.82E-23
8971
-0.3333 -0.3333 0.0833 1 3.79484E-23 kpt; spin; max resid(k); each band:
8972
2.54E-23 3.79E-23 1.44E-24 4.62E-24
8973
-0.2500 -0.3333 0.1667 1 8.52372E-23 kpt; spin; max resid(k); each band:
8974
7.59E-23 8.52E-23 2.41E-23 1.60E-23
8975
-0.1667 -0.3333 0.2500 1 5.56459E-23 kpt; spin; max resid(k); each band:
8976
5.56E-23 1.77E-23 1.65E-23 8.10E-24
8977
-0.0833 -0.3333 0.3333 1 5.07316E-23 kpt; spin; max resid(k); each band:
8978
5.07E-23 2.59E-23 1.04E-23 1.61E-23
8979
0.5000 -0.2500 0.0000 1 7.48151E-23 kpt; spin; max resid(k); each band:
8980
2.63E-23 2.79E-23 7.48E-23 4.13E-23
8981
outwf : prtvol=0 or 1, do not print more k-points.
8982
8983
loper3 : ek2= 1.6740062958E+01
8984
f-sum rule ratio= 1.0654394636E+00 (note : ecutsm/=0)
8985
Expectation of eigenvalue derivatives (hartree) for nkpt= 432 k points:
8986
(in case of degenerate eigenvalues, averaged derivative)
8987
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
8988
0.06029 -0.24151 -0.13214 -0.12163
8989
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
8990
0.06024 -0.24210 -0.13516 -0.11779
8991
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
8992
0.09986 -0.54192 -0.11440 -0.07642
8993
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
8994
0.08082 -0.15049 -0.23579 -0.04125
8995
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
8996
0.09507 -0.23782 -0.22849 -0.04975
8997
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
8998
0.12315 -0.22657 -0.39550 -0.04973
8999
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
9000
0.09502 -0.23851 -0.19237 -0.08504
9001
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
9002
0.13022 -0.43954 -0.14336 -0.10472
9003
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
9004
0.15425 -0.45174 -0.15653 -0.10701
9005
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
9006
0.08067 -0.15020 -0.35360 0.07647
9007
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
9008
0.12307 -0.22725 -0.39442 -0.05019
9009
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
9010
0.15421 -0.45347 -0.15413 -0.10759
9011
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
9012
0.16847 -0.46274 -0.06234 -0.11212
9013
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
9014
0.03377 -0.00652 -0.21301 -0.03267
9015
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
9016
0.09299 -0.10160 -0.22742 -0.07732
9017
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
9018
0.09500 -0.02346 -0.41411 -0.10602
9019
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
9020
0.11501 -0.21748 -0.13170 -0.09327
9021
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
9022
0.13260 -0.17757 -0.31711 -0.10230
9023
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
9024
0.13373 -0.09301 -0.35060 -0.14857
9025
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
9026
0.11498 -0.21824 -0.13047 -0.09360
9027
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
9028
0.14285 -0.31815 -0.21670 -0.06853
9029
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
9030
0.15326 -0.32824 -0.18056 -0.10063
9031
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
9032
0.14155 -0.26730 -0.10652 -0.13177
9033
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
9034
0.09291 -0.10154 -0.22703 -0.07766
9035
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
9036
0.13256 -0.17870 -0.31385 -0.10437
9037
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
9038
0.15327 -0.32976 -0.17840 -0.10113
9039
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
9040
0.15034 -0.33339 -0.15804 -0.00673
9041
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
9042
0.11247 -0.23369 -0.03672 -0.06365
9043
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
9044
0.03380 -0.00651 -0.21249 -0.03321
9045
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
9046
0.09501 -0.02341 -0.41288 -0.10747
9047
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
9048
0.13375 -0.09399 -0.34909 -0.14902
9049
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
9050
0.14163 -0.26949 -0.10388 -0.13202
9051
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
9052
0.11255 -0.23429 -0.03618 -0.06338
9053
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
9054
0.04316 -0.08801 -0.05628 0.03041
9055
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
9056
-0.03115 0.14043 -0.19819 0.02222
9057
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
9058
0.01999 0.06982 -0.23243 -0.02906
9059
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
9060
0.02220 0.12840 -0.28085 -0.18081
9061
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
9062
0.07844 -0.04762 -0.18532 -0.05234
9063
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
9064
0.07346 0.04254 -0.26427 -0.19622
9065
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
9066
0.06542 0.09345 -0.28392 -0.18978
9067
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
9068
0.10698 -0.17022 -0.08226 -0.06026
9069
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
9070
0.10991 -0.11313 -0.16071 -0.19475
9071
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
9072
0.09900 -0.02878 -0.21544 -0.19195
9073
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
9074
0.07850 0.00962 -0.14628 -0.15743
9075
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
9076
0.10701 -0.17101 -0.08124 -0.06035
9077
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
9078
0.12265 -0.19097 -0.25573 -0.02702
9079
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
9080
0.11824 -0.17093 -0.24073 -0.03977
9081
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
9082
0.08967 -0.12137 -0.09755 -0.09432
9083
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
9084
0.04132 -0.06170 0.04926 -0.10666
9085
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
9086
0.07858 -0.04841 -0.18439 -0.05255
9087
prteigrs : prtvol=0 or 1, do not print more k-points.
9088
9089
9090
Eight components of 2nd-order total energy (hartree) are
9091
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
9092
kin0= 2.31818936E+01 eigvalue= -1.22648635E+00 local= -1.80283358E+01
9093
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
9094
kin1= -1.78355237E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
9095
7,8,9: eventually, occupation + non-local contributions
9096
edocc= 0.00000000E+00 enl0= 4.90567268E+00 enl1= 1.70035536E-01
9097
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
9098
erelax= -8.83274408E+00
9099
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
9100
2DEtotal= -0.8832744082E+01 Ha. Also 2DEtotal= -0.240351195395E+03 eV
9101
( non-var. 2DEtotal : -8.8327440816E+00 Ha)
9102
================================================================================
9103
9104
---- first-order wavefunction calculations are completed ----
9105
9106
9107
Total localisation tensor (bohr^2) in cartesian coordinates
9108
WARNING : still subject to testing - especially symmetries.
9109
direction matrix element
9110
alpha beta real part imaginary part
9111
1 1 3.7277729937 0.0000000000
9112
1 2 1.8638864968 0.0000000000
9113
1 3 1.8638864968 0.0000000000
9114
2 1 1.8638864968 0.0000000000
9115
2 2 3.7283075735 0.0000000000
9116
2 3 1.8644210767 0.0000000000
9117
3 1 1.8638864968 0.0000000000
9118
3 2 1.8644210767 0.0000000000
9119
3 3 3.7283075735 0.0000000000
9120
9121
WARNING : Localization tensor in reciprocal space incomplete,
9122
transformation to cartesian coordinates may be wrong.
9123
9124
respfn : d/dk was computed, but no 2DTE, so no DDB output.
9125
9126
================================================================================
9127
== DATASET 34 ==================================================================
9128
9129
mkfilename : getwfk/=0, take file _WFK from output of DATASET 32.
9130
9131
mkfilename : getddk/=0, take file _1WF from output of DATASET 33.
9132
9133
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
9134
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
9135
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
9136
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
9137
Unit cell volume ucvol= 3.0109659E+02 bohr^3
9138
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
9139
9140
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
9141
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01221
9142
--------------------------------------------------------------------------------
9143
9144
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS32_WFK
9145
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
9146
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
9147
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
9148
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
9149
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
9150
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
9151
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
9152
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
9153
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
9154
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
9155
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
9156
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
9157
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
9158
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
9159
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
9160
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
9161
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
9162
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
9163
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
9164
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
9165
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
9166
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
9167
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
9168
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
9169
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
9170
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
9171
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
9172
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
9173
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
9174
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
9175
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
9176
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
9177
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
9178
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
9179
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
9180
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
9181
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
9182
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
9183
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
9184
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
9185
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
9186
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
9187
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
9188
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
9189
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
9190
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
9191
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
9192
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
9193
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
9194
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
9195
newkpt: prtvol=0 or 1, do not print more k-points.
9196
9197
9198
==> initialize data related to q vector <==
9199
9200
The list of irreducible perturbations for this q vector is:
9201
1) idir= 1 ipert= 4
9202
2) idir= 2 ipert= 4
9203
9204
================================================================================
9205
9206
--------------------------------------------------------------------------------
9207
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
9208
Perturbation : homogeneous electric field along direction 1
9209
The set of symmetries contains only one element for this perturbation.
9210
symkpt : not enough symmetry to change the number of k points.
9211
9212
--------------------------------------------------------------------------------
9213
9214
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS32_WFK
9215
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
9216
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
9217
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
9218
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
9219
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
9220
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
9221
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
9222
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
9223
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
9224
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
9225
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
9226
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
9227
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
9228
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
9229
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
9230
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
9231
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
9232
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
9233
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
9234
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
9235
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
9236
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
9237
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
9238
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
9239
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
9240
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
9241
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
9242
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
9243
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
9244
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
9245
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
9246
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
9247
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
9248
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
9249
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
9250
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
9251
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
9252
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
9253
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
9254
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
9255
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
9256
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
9257
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
9258
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
9259
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
9260
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
9261
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
9262
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
9263
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
9264
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
9265
newkpt: prtvol=0 or 1, do not print more k-points.
9266
9267
--------------------------------------------------------------------------------
9268
9269
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS32_WFK
9270
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
9271
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
9272
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
9273
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
9274
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
9275
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
9276
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
9277
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
9278
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
9279
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
9280
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
9281
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
9282
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
9283
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
9284
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
9285
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
9286
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
9287
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
9288
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
9289
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
9290
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
9291
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
9292
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
9293
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
9294
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
9295
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
9296
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
9297
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
9298
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
9299
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
9300
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
9301
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
9302
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
9303
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
9304
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
9305
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
9306
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
9307
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
9308
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
9309
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
9310
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
9311
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
9312
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
9313
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
9314
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
9315
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
9316
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
9317
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
9318
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
9319
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
9320
newkpt: prtvol=0 or 1, do not print more k-points.
9321
9322
Initialisation of the first-order wave-functions :
9323
ireadwf= 0
9324
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
9325
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
9326
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
9327
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
9328
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
9329
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
9330
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
9331
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
9332
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
9333
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
9334
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
9335
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
9336
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
9337
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
9338
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
9339
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
9340
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
9341
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
9342
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
9343
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
9344
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
9345
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
9346
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
9347
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
9348
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
9349
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
9350
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
9351
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
9352
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
9353
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
9354
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
9355
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
9356
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
9357
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
9358
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
9359
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
9360
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
9361
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
9362
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
9363
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
9364
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
9365
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
9366
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
9367
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
9368
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
9369
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
9370
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
9371
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
9372
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
9373
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
9374
newkpt: prtvol=0 or 1, do not print more k-points.
9375
9376
-loper3 : read the ddk wavefunctions from file: alaso_fdiff_DS33_1WF7
9377
9378
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
9379
-ETOT 1 -210.79824841310 -2.108E+02 3.001E+00 3.427E+03
9380
ETOT 2 -224.43414206451 -1.364E+01 1.135E-02 2.294E+01
9381
ETOT 3 -224.55161374038 -1.175E-01 1.729E-04 1.879E+00
9382
ETOT 4 -224.55667577443 -5.062E-03 3.531E-06 5.648E-02
9383
ETOT 5 -224.55677628279 -1.005E-04 9.845E-08 1.576E-03
9384
ETOT 6 -224.55677924373 -2.961E-06 2.176E-09 1.832E-04
9385
ETOT 7 -224.55677930164 -5.791E-08 4.120E-11 1.280E-04
9386
ETOT 8 -224.55677956588 -2.642E-07 1.907E-10 1.302E-05
9387
ETOT 9 -224.55677959394 -2.806E-08 2.962E-11 3.721E-08
9388
ETOT 10 -224.55677959401 -7.151E-11 5.473E-14 1.710E-09
9389
ETOT 11 -224.55677959401 -1.904E-12 2.397E-15 4.021E-10
9390
ETOT 12 -224.55677959402 -4.036E-12 1.258E-15 1.044E-11
9391
ETOT 13 -224.55677959401 1.023E-12 2.273E-17 4.101E-13
9392
ETOT 14 -224.55677959402 -7.958E-13 6.680E-19 2.183E-14
9393
ETOT 15 -224.55677959401 4.519E-12 3.628E-20 1.925E-15
9394
ETOT 16 -224.55677959401 -2.672E-12 3.693E-21 1.837E-16
9395
ETOT 17 -224.55677959401 -2.842E-13 3.017E-22 1.743E-17
9396
ETOT 18 -224.55677959401 7.105E-13 3.091E-23 1.727E-18
9397
9398
At SCF step 18, etot is converged :
9399
for the second time, diff in etot= 7.105E-13 < toldfe= 1.000E-12
9400
-open ddk wf file :alaso_fdiff_DS33_1WF7
9401
-open ddk wf file :alaso_fdiff_DS33_1WF8
9402
-open ddk wf file :alaso_fdiff_DS33_1WF9
9403
================================================================================
9404
9405
----iterations are completed or convergence reached----
9406
9407
Mean square residual over all n,k,spin= 8.9343E-24; max= 3.0912E-23
9408
-0.0833 -0.1667 0.0000 1 6.26362E-24 kpt; spin; max resid(k); each band:
9409
3.35E-24 2.14E-24 1.86E-24 6.26E-24
9410
-0.1667 -0.0833 0.0000 1 6.13826E-24 kpt; spin; max resid(k); each band:
9411
3.23E-24 1.83E-24 1.99E-24 6.14E-24
9412
-0.0833 -0.0833 0.0833 1 4.24798E-24 kpt; spin; max resid(k); each band:
9413
3.27E-24 2.35E-24 4.25E-24 3.46E-24
9414
-0.0833 -0.3333 0.0000 1 1.81145E-23 kpt; spin; max resid(k); each band:
9415
2.65E-24 1.81E-23 9.77E-24 3.04E-24
9416
-0.1667 -0.2500 0.0000 1 1.85133E-23 kpt; spin; max resid(k); each band:
9417
2.58E-24 1.85E-23 2.09E-24 9.44E-24
9418
-0.0833 -0.2500 0.0833 1 1.68801E-23 kpt; spin; max resid(k); each band:
9419
1.58E-23 1.69E-23 1.79E-24 2.29E-24
9420
-0.2500 -0.1667 0.0000 1 1.11229E-23 kpt; spin; max resid(k); each band:
9421
2.29E-24 1.11E-23 4.62E-24 9.62E-24
9422
-0.1667 -0.1667 0.0833 1 1.50113E-23 kpt; spin; max resid(k); each band:
9423
2.39E-24 1.50E-23 1.93E-24 2.43E-24
9424
-0.0833 -0.1667 0.1667 1 1.65447E-23 kpt; spin; max resid(k); each band:
9425
1.65E-23 1.48E-23 2.05E-24 2.70E-24
9426
-0.3333 -0.0833 0.0000 1 1.56200E-23 kpt; spin; max resid(k); each band:
9427
1.56E-23 8.54E-24 4.49E-24 3.85E-24
9428
-0.2500 -0.0833 0.0833 1 1.56423E-23 kpt; spin; max resid(k); each band:
9429
1.56E-23 7.83E-24 2.49E-24 3.23E-24
9430
-0.1667 -0.0833 0.1667 1 1.66772E-23 kpt; spin; max resid(k); each band:
9431
1.67E-23 1.33E-23 1.99E-24 2.01E-24
9432
-0.0833 -0.0833 0.2500 1 1.68534E-23 kpt; spin; max resid(k); each band:
9433
1.69E-23 1.54E-23 2.02E-24 3.40E-24
9434
-0.0833 0.5000 0.0000 1 1.80299E-23 kpt; spin; max resid(k); each band:
9435
1.33E-23 1.80E-23 2.87E-24 6.06E-24
9436
-0.1667 -0.4167 0.0000 1 2.14070E-23 kpt; spin; max resid(k); each band:
9437
1.10E-23 2.14E-23 1.42E-23 6.44E-24
9438
-0.0833 -0.4167 0.0833 1 1.93809E-23 kpt; spin; max resid(k); each band:
9439
1.14E-23 1.94E-23 1.20E-23 1.80E-24
9440
-0.2500 -0.3333 0.0000 1 1.87188E-23 kpt; spin; max resid(k); each band:
9441
2.02E-24 1.87E-23 1.80E-24 5.21E-24
9442
-0.1667 -0.3333 0.0833 1 1.90179E-23 kpt; spin; max resid(k); each band:
9443
1.15E-23 1.90E-23 1.17E-23 1.24E-23
9444
-0.0833 -0.3333 0.1667 1 1.81752E-23 kpt; spin; max resid(k); each band:
9445
1.02E-23 1.82E-23 9.39E-24 1.81E-24
9446
-0.3333 -0.2500 0.0000 1 1.18377E-23 kpt; spin; max resid(k); each band:
9447
1.86E-24 1.18E-23 4.79E-24 4.98E-24
9448
-0.2500 -0.2500 0.0833 1 1.48783E-23 kpt; spin; max resid(k); each band:
9449
1.96E-24 1.49E-23 7.68E-24 3.15E-24
9450
-0.1667 -0.2500 0.1667 1 1.68128E-23 kpt; spin; max resid(k); each band:
9451
1.33E-23 1.55E-23 1.27E-23 1.68E-23
9452
-0.0833 -0.2500 0.2500 1 1.67228E-23 kpt; spin; max resid(k); each band:
9453
1.11E-23 1.67E-23 1.08E-23 1.89E-24
9454
-0.4167 -0.1667 0.0000 1 1.17778E-23 kpt; spin; max resid(k); each band:
9455
1.18E-23 1.11E-23 3.11E-24 6.55E-24
9456
-0.3333 -0.1667 0.0833 1 2.59196E-23 kpt; spin; max resid(k); each band:
9457
1.23E-23 9.72E-24 2.59E-23 2.51E-24
9458
-0.2500 -0.1667 0.1667 1 1.47347E-23 kpt; spin; max resid(k); each band:
9459
1.40E-23 1.30E-23 1.47E-23 2.11E-24
9460
-0.1667 -0.1667 0.2500 1 1.43979E-23 kpt; spin; max resid(k); each band:
9461
1.44E-23 1.43E-23 1.60E-24 1.97E-24
9462
-0.0833 -0.1667 0.3333 1 1.61130E-23 kpt; spin; max resid(k); each band:
9463
1.27E-23 1.61E-23 1.03E-23 2.40E-24
9464
0.5000 -0.0833 0.0000 1 1.11537E-23 kpt; spin; max resid(k); each band:
9465
1.12E-23 1.01E-24 4.86E-24 1.04E-23
9466
-0.4167 -0.0833 0.0833 1 1.10948E-23 kpt; spin; max resid(k); each band:
9467
1.11E-23 1.02E-24 2.45E-24 1.86E-24
9468
-0.3333 -0.0833 0.1667 1 2.03411E-23 kpt; spin; max resid(k); each band:
9469
1.21E-23 1.11E-23 2.03E-23 1.40E-23
9470
-0.2500 -0.0833 0.2500 1 1.47923E-23 kpt; spin; max resid(k); each band:
9471
1.27E-23 1.48E-23 1.34E-23 1.35E-23
9472
-0.1667 -0.0833 0.3333 1 1.56400E-23 kpt; spin; max resid(k); each band:
9473
1.35E-23 1.56E-23 1.45E-23 1.18E-23
9474
-0.0833 -0.0833 0.4167 1 1.55640E-23 kpt; spin; max resid(k); each band:
9475
1.37E-23 1.56E-23 2.41E-24 2.58E-24
9476
-0.0833 0.3333 0.0000 1 1.58418E-23 kpt; spin; max resid(k); each band:
9477
1.58E-23 1.53E-23 2.56E-24 6.89E-24
9478
-0.1667 0.4167 0.0000 1 2.14939E-23 kpt; spin; max resid(k); each band:
9479
1.22E-23 2.15E-23 1.33E-23 7.12E-24
9480
-0.0833 0.4167 0.0833 1 1.56418E-23 kpt; spin; max resid(k); each band:
9481
1.35E-23 1.56E-23 1.43E-23 1.20E-23
9482
-0.2500 0.5000 0.0000 1 1.08649E-23 kpt; spin; max resid(k); each band:
9483
9.23E-24 2.23E-24 1.09E-23 5.18E-24
9484
-0.1667 0.5000 0.0833 1 2.27203E-23 kpt; spin; max resid(k); each band:
9485
9.29E-24 2.27E-23 1.01E-23 1.08E-23
9486
-0.0833 0.5000 0.1667 1 1.78163E-23 kpt; spin; max resid(k); each band:
9487
1.01E-23 1.78E-23 9.19E-24 1.97E-24
9488
-0.3333 -0.4167 0.0000 1 3.96156E-24 kpt; spin; max resid(k); each band:
9489
1.71E-24 1.77E-24 2.54E-24 3.96E-24
9490
-0.2500 -0.4167 0.0833 1 1.36299E-23 kpt; spin; max resid(k); each band:
9491
8.79E-24 1.75E-24 1.36E-23 9.20E-24
9492
-0.1667 -0.4167 0.1667 1 2.06136E-23 kpt; spin; max resid(k); each band:
9493
6.96E-24 2.06E-23 8.35E-24 1.45E-23
9494
-0.0833 -0.4167 0.2500 1 2.03976E-23 kpt; spin; max resid(k); each band:
9495
7.57E-24 2.04E-23 6.59E-24 2.09E-24
9496
-0.4167 -0.3333 0.0000 1 4.62150E-24 kpt; spin; max resid(k); each band:
9497
1.65E-24 1.43E-24 4.62E-24 3.66E-24
9498
-0.3333 -0.3333 0.0833 1 5.87766E-24 kpt; spin; max resid(k); each band:
9499
1.65E-24 1.50E-24 5.88E-24 4.36E-24
9500
-0.2500 -0.3333 0.1667 1 2.05948E-23 kpt; spin; max resid(k); each band:
9501
1.05E-23 1.38E-24 9.40E-24 2.06E-23
9502
-0.1667 -0.3333 0.2500 1 1.86001E-23 kpt; spin; max resid(k); each band:
9503
7.63E-24 1.86E-23 9.31E-24 1.57E-23
9504
-0.0833 -0.3333 0.3333 1 1.91660E-23 kpt; spin; max resid(k); each band:
9505
7.58E-24 1.52E-24 7.37E-24 1.92E-23
9506
0.5000 -0.2500 0.0000 1 3.05070E-23 kpt; spin; max resid(k); each band:
9507
1.05E-23 1.30E-24 3.05E-23 4.68E-24
9508
outwf : prtvol=0 or 1, do not print more k-points.
9509
9510
9511
Seven components of 2nd-order total energy (hartree) are
9512
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
9513
kin0= 7.15786433E+02 eigvalue= -6.20227243E+01 local= -6.53218420E+02
9514
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
9515
dotwf= -4.49113559E+02 Hartree= 3.12412950E+01 xc= -1.66561562E+01
9516
7,8,9: eventually, occupation + non-local contributions
9517
edocc= 0.00000000E+00 enl0= 2.09426353E+02 enl1= 0.00000000E+00
9518
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
9519
erelax= -2.24556780E+02
9520
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
9521
2DEtotal= -0.2245567796E+03 Ha. Also 2DEtotal= -0.611050087161E+04 eV
9522
( non-var. 2DEtotal : -2.2455677959E+02 Ha)
9523
9524
--------------------------------------------------------------------------------
9525
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
9526
Perturbation : homogeneous electric field along direction 2
9527
The set of symmetries contains only one element for this perturbation.
9528
symkpt : not enough symmetry to change the number of k points.
9529
9530
--------------------------------------------------------------------------------
9531
9532
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS32_WFK
9533
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
9534
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
9535
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
9536
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
9537
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
9538
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
9539
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
9540
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
9541
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
9542
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
9543
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
9544
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
9545
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
9546
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
9547
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
9548
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
9549
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
9550
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
9551
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
9552
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
9553
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
9554
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
9555
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
9556
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
9557
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
9558
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
9559
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
9560
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
9561
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
9562
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
9563
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
9564
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
9565
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
9566
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
9567
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
9568
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
9569
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
9570
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
9571
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
9572
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
9573
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
9574
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
9575
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
9576
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
9577
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
9578
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
9579
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
9580
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
9581
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
9582
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
9583
newkpt: prtvol=0 or 1, do not print more k-points.
9584
9585
--------------------------------------------------------------------------------
9586
9587
-inwffil : will read wavefunctions from disk file alaso_fdiff_DS32_WFK
9588
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
9589
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
9590
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
9591
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
9592
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
9593
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
9594
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
9595
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
9596
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
9597
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
9598
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
9599
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
9600
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
9601
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
9602
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
9603
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
9604
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
9605
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
9606
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
9607
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
9608
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
9609
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
9610
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
9611
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
9612
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
9613
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
9614
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
9615
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
9616
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
9617
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
9618
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
9619
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
9620
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
9621
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
9622
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
9623
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
9624
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
9625
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
9626
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
9627
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
9628
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
9629
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
9630
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
9631
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
9632
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
9633
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
9634
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
9635
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
9636
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
9637
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
9638
newkpt: prtvol=0 or 1, do not print more k-points.
9639
9640
Initialisation of the first-order wave-functions :
9641
ireadwf= 0
9642
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
9643
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
9644
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
9645
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
9646
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
9647
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
9648
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
9649
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
9650
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
9651
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
9652
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
9653
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
9654
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
9655
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
9656
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
9657
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
9658
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
9659
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
9660
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
9661
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
9662
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
9663
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
9664
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
9665
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
9666
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
9667
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
9668
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
9669
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
9670
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
9671
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
9672
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
9673
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
9674
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
9675
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
9676
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
9677
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
9678
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
9679
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
9680
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
9681
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
9682
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
9683
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
9684
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
9685
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
9686
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
9687
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
9688
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
9689
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
9690
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
9691
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
9692
newkpt: prtvol=0 or 1, do not print more k-points.
9693
9694
-loper3 : read the ddk wavefunctions from file: alaso_fdiff_DS33_1WF8
9695
9696
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
9697
-ETOT 1 -210.29004724991 -2.103E+02 2.941E+00 3.441E+03
9698
ETOT 2 -223.90812460475 -1.362E+01 1.241E-02 3.764E+01
9699
ETOT 3 -224.10044541641 -1.923E-01 3.318E-04 2.524E+00
9700
ETOT 4 -224.10885646919 -8.411E-03 4.951E-06 5.065E-02
9701
ETOT 5 -224.10895239563 -9.593E-05 9.734E-08 9.548E-04
9702
ETOT 6 -224.10895332713 -9.315E-07 3.051E-09 4.405E-04
9703
ETOT 7 -224.10895438950 -1.062E-06 1.441E-09 2.562E-05
9704
ETOT 8 -224.10895446460 -7.510E-08 4.519E-11 1.659E-06
9705
ETOT 9 -224.10895446807 -3.461E-09 2.404E-12 3.040E-08
9706
ETOT 10 -224.10895446812 -5.281E-11 3.553E-14 9.897E-09
9707
ETOT 11 -224.10895446814 -1.830E-11 1.872E-14 5.023E-10
9708
ETOT 12 -224.10895446814 -2.188E-12 9.345E-16 2.163E-11
9709
ETOT 13 -224.10895446814 -2.899E-12 4.330E-17 2.302E-13
9710
ETOT 14 -224.10895446814 4.547E-13 2.982E-19 2.248E-14
9711
ETOT 15 -224.10895446814 1.393E-12 3.827E-20 2.199E-15
9712
ETOT 16 -224.10895446814 2.558E-12 3.095E-21 2.372E-16
9713
ETOT 17 -224.10895446814 -6.253E-13 4.027E-22 2.291E-17
9714
ETOT 18 -224.10895446814 -1.052E-12 3.603E-23 2.532E-18
9715
ETOT 19 -224.10895446814 1.734E-12 4.285E-24 2.403E-19
9716
ETOT 20 -224.10895446814 -1.535E-12 4.158E-25 2.743E-20
9717
ETOT 21 -224.10895446814 1.734E-12 4.855E-26 2.563E-21
9718
ETOT 22 -224.10895446814 -7.674E-13 4.763E-27 3.044E-22
9719
ETOT 23 -224.10895446814 4.832E-13 5.511E-28 2.796E-23
9720
9721
At SCF step 23, etot is converged :
9722
for the second time, diff in etot= 4.832E-13 < toldfe= 1.000E-12
9723
-open ddk wf file :alaso_fdiff_DS33_1WF7
9724
-open ddk wf file :alaso_fdiff_DS33_1WF8
9725
-open ddk wf file :alaso_fdiff_DS33_1WF9
9726
================================================================================
9727
9728
----iterations are completed or convergence reached----
9729
9730
Mean square residual over all n,k,spin= 2.0637E-28; max= 5.5111E-28
9731
-0.0833 -0.1667 0.0000 1 1.03572E-28 kpt; spin; max resid(k); each band:
9732
1.04E-28 8.04E-29 4.07E-29 1.01E-28
9733
-0.1667 -0.0833 0.0000 1 1.42051E-28 kpt; spin; max resid(k); each band:
9734
9.74E-29 5.48E-29 4.56E-29 1.42E-28
9735
-0.0833 -0.0833 0.0833 1 1.00376E-28 kpt; spin; max resid(k); each band:
9736
1.00E-28 5.94E-29 7.31E-29 9.72E-29
9737
-0.0833 -0.3333 0.0000 1 2.29784E-28 kpt; spin; max resid(k); each band:
9738
7.03E-29 3.89E-29 2.30E-28 7.17E-29
9739
-0.1667 -0.2500 0.0000 1 2.06734E-28 kpt; spin; max resid(k); each band:
9740
7.20E-29 4.51E-29 3.80E-29 2.07E-28
9741
-0.0833 -0.2500 0.0833 1 6.85490E-29 kpt; spin; max resid(k); each band:
9742
6.85E-29 3.67E-29 4.50E-29 5.03E-29
9743
-0.2500 -0.1667 0.0000 1 2.14210E-28 kpt; spin; max resid(k); each band:
9744
6.67E-29 3.86E-29 9.66E-29 2.14E-28
9745
-0.1667 -0.1667 0.0833 1 4.22161E-28 kpt; spin; max resid(k); each band:
9746
6.96E-29 4.11E-29 6.05E-29 4.22E-28
9747
-0.0833 -0.1667 0.1667 1 3.48626E-28 kpt; spin; max resid(k); each band:
9748
6.59E-29 3.49E-28 5.24E-29 7.29E-29
9749
-0.3333 -0.0833 0.0000 1 3.41616E-28 kpt; spin; max resid(k); each band:
9750
6.22E-29 3.42E-28 9.26E-29 7.16E-29
9751
-0.2500 -0.0833 0.0833 1 4.39793E-28 kpt; spin; max resid(k); each band:
9752
4.40E-28 3.09E-28 6.21E-29 6.37E-29
9753
-0.1667 -0.0833 0.1667 1 3.11888E-28 kpt; spin; max resid(k); each band:
9754
6.05E-29 3.12E-28 5.43E-29 5.80E-29
9755
-0.0833 -0.0833 0.2500 1 3.38779E-28 kpt; spin; max resid(k); each band:
9756
6.58E-29 3.39E-28 3.46E-29 1.03E-28
9757
-0.0833 0.5000 0.0000 1 4.83101E-28 kpt; spin; max resid(k); each band:
9758
4.83E-28 3.78E-29 5.61E-29 1.88E-28
9759
-0.1667 -0.4167 0.0000 1 1.38612E-28 kpt; spin; max resid(k); each band:
9760
5.79E-29 3.68E-29 3.60E-29 1.39E-28
9761
-0.0833 -0.4167 0.0833 1 4.22606E-28 kpt; spin; max resid(k); each band:
9762
4.23E-28 3.76E-29 3.43E-29 2.75E-28
9763
-0.2500 -0.3333 0.0000 1 2.54811E-28 kpt; spin; max resid(k); each band:
9764
5.75E-29 3.62E-29 2.55E-28 1.05E-28
9765
-0.1667 -0.3333 0.0833 1 4.29012E-28 kpt; spin; max resid(k); each band:
9766
4.29E-28 3.47E-29 1.65E-28 4.45E-29
9767
-0.0833 -0.3333 0.1667 1 3.64095E-28 kpt; spin; max resid(k); each band:
9768
3.64E-28 3.49E-29 1.90E-28 3.62E-28
9769
-0.3333 -0.2500 0.0000 1 3.96446E-28 kpt; spin; max resid(k); each band:
9770
5.04E-29 3.96E-28 7.22E-29 1.06E-28
9771
-0.2500 -0.2500 0.0833 1 3.37574E-28 kpt; spin; max resid(k); each band:
9772
5.30E-29 3.31E-29 2.94E-28 3.38E-28
9773
-0.1667 -0.2500 0.1667 1 3.85091E-28 kpt; spin; max resid(k); each band:
9774
3.54E-28 3.85E-28 2.48E-28 6.18E-29
9775
-0.0833 -0.2500 0.2500 1 3.08152E-28 kpt; spin; max resid(k); each band:
9776
3.08E-28 3.64E-29 2.59E-28 4.86E-29
9777
-0.4167 -0.1667 0.0000 1 4.03417E-28 kpt; spin; max resid(k); each band:
9778
4.03E-28 3.85E-28 5.56E-29 1.52E-28
9779
-0.3333 -0.1667 0.0833 1 3.96259E-28 kpt; spin; max resid(k); each band:
9780
3.96E-28 3.53E-28 4.44E-29 2.49E-28
9781
-0.2500 -0.1667 0.1667 1 4.88136E-28 kpt; spin; max resid(k); each band:
9782
3.30E-28 3.48E-28 4.88E-28 2.26E-28
9783
-0.1667 -0.1667 0.2500 1 3.61982E-28 kpt; spin; max resid(k); each band:
9784
3.01E-28 3.62E-28 6.18E-29 2.38E-28
9785
-0.0833 -0.1667 0.3333 1 4.08045E-28 kpt; spin; max resid(k); each band:
9786
2.70E-28 4.08E-28 4.71E-29 5.80E-29
9787
0.5000 -0.0833 0.0000 1 3.92933E-28 kpt; spin; max resid(k); each band:
9788
3.38E-28 3.93E-28 8.19E-29 2.79E-28
9789
-0.4167 -0.0833 0.0833 1 3.79081E-28 kpt; spin; max resid(k); each band:
9790
2.94E-28 3.79E-28 5.38E-29 3.01E-28
9791
-0.3333 -0.0833 0.1667 1 4.47337E-28 kpt; spin; max resid(k); each band:
9792
2.32E-28 3.49E-28 4.47E-28 2.73E-28
9793
-0.2500 -0.0833 0.2500 1 4.54143E-28 kpt; spin; max resid(k); each band:
9794
2.03E-28 3.40E-28 4.54E-28 2.39E-28
9795
-0.1667 -0.0833 0.3333 1 3.53246E-28 kpt; spin; max resid(k); each band:
9796
2.29E-28 3.53E-28 5.35E-29 1.94E-28
9797
-0.0833 -0.0833 0.4167 1 3.68535E-28 kpt; spin; max resid(k); each band:
9798
3.04E-28 3.69E-28 9.28E-29 2.69E-28
9799
-0.0833 0.3333 0.0000 1 6.50608E-29 kpt; spin; max resid(k); each band:
9800
6.51E-29 3.75E-29 5.08E-29 2.67E-29
9801
-0.1667 0.4167 0.0000 1 4.01930E-28 kpt; spin; max resid(k); each band:
9802
4.02E-28 4.00E-29 2.03E-28 1.63E-28
9803
-0.0833 0.4167 0.0833 1 4.22746E-28 kpt; spin; max resid(k); each band:
9804
4.23E-28 3.74E-29 3.45E-29 2.73E-28
9805
-0.2500 0.5000 0.0000 1 3.66917E-28 kpt; spin; max resid(k); each band:
9806
3.67E-28 3.88E-29 2.04E-28 9.51E-29
9807
-0.1667 0.5000 0.0833 1 3.28703E-28 kpt; spin; max resid(k); each band:
9808
3.29E-28 4.01E-29 1.62E-28 3.12E-28
9809
-0.0833 0.5000 0.1667 1 3.28993E-28 kpt; spin; max resid(k); each band:
9810
3.29E-28 4.01E-29 1.61E-28 3.11E-28
9811
-0.3333 -0.4167 0.0000 1 2.96242E-28 kpt; spin; max resid(k); each band:
9812
4.84E-29 4.13E-29 2.96E-28 7.06E-29
9813
-0.2500 -0.4167 0.0833 1 3.29669E-28 kpt; spin; max resid(k); each band:
9814
3.30E-28 3.69E-29 1.50E-28 5.04E-29
9815
-0.1667 -0.4167 0.1667 1 4.34011E-28 kpt; spin; max resid(k); each band:
9816
2.43E-28 3.55E-29 1.28E-28 4.34E-28
9817
-0.0833 -0.4167 0.2500 1 3.10708E-28 kpt; spin; max resid(k); each band:
9818
2.57E-28 3.98E-29 1.59E-28 3.11E-28
9819
-0.4167 -0.3333 0.0000 1 7.04510E-29 kpt; spin; max resid(k); each band:
9820
3.98E-29 3.58E-29 6.53E-29 7.05E-29
9821
-0.3333 -0.3333 0.0833 1 3.52092E-28 kpt; spin; max resid(k); each band:
9822
4.64E-29 4.34E-29 2.74E-28 3.52E-28
9823
-0.2500 -0.3333 0.1667 1 4.15351E-28 kpt; spin; max resid(k); each band:
9824
2.77E-28 4.05E-29 2.50E-28 4.15E-28
9825
-0.1667 -0.3333 0.2500 1 4.25961E-28 kpt; spin; max resid(k); each band:
9826
1.94E-28 3.65E-29 2.11E-28 4.26E-28
9827
-0.0833 -0.3333 0.3333 1 3.12338E-28 kpt; spin; max resid(k); each band:
9828
2.38E-28 4.10E-29 2.16E-28 3.12E-28
9829
0.5000 -0.2500 0.0000 1 4.71597E-28 kpt; spin; max resid(k); each band:
9830
3.47E-28 4.72E-28 3.64E-28 9.77E-29
9831
outwf : prtvol=0 or 1, do not print more k-points.
9832
9833
9834
Seven components of 2nd-order total energy (hartree) are
9835
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
9836
kin0= 7.12164928E+02 eigvalue= -6.10637741E+01 local= -6.49976483E+02
9837
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
9838
dotwf= -4.48217909E+02 Hartree= 3.11992207E+01 xc= -1.66017519E+01
9839
7,8,9: eventually, occupation + non-local contributions
9840
edocc= 0.00000000E+00 enl0= 2.08386814E+02 enl1= 0.00000000E+00
9841
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
9842
erelax= -2.24108954E+02
9843
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
9844
2DEtotal= -0.2241089545E+03 Ha. Also 2DEtotal= -0.609831492993E+04 eV
9845
( non-var. 2DEtotal : -2.2410895447E+02 Ha)
9846
9847
The perturbation idir= 3 ipert= 4 is
9848
symmetric of a previously calculated perturbation.
9849
So, its SCF calculation is not needed.
9850
9851
================================================================================
9852
9853
---- first-order wavefunction calculations are completed ----
9854
9855
9856
==> Compute Derivative Database <==
9857
9858
2nd-order matrix (non-cartesian coordinates, masses not included,
9859
asr not included )
9860
j1 j2 matrix element
9861
dir pert dir pert real part imaginary part
9862
9863
1 1 1 4 -5.6268847698 0.0000000000
9864
1 1 2 4 0.0000000000 0.0000000000
9865
1 1 3 4 0.0000000000 0.0000000000
9866
9867
2 1 1 4 -0.0031433972 0.0000000000
9868
2 1 2 4 -5.6177010853 0.0000000000
9869
2 1 3 4 -0.0028968901 0.0000000000
9870
9871
3 1 1 4 -0.0031433972 0.0000000000
9872
3 1 2 4 -0.0028968900 0.0000000000
9873
3 1 3 4 -5.6177010853 0.0000000000
9874
9875
1 2 1 4 -44.6742762959 0.0000000000
9876
1 2 2 4 0.0000000000 0.0000000000
9877
1 2 3 4 0.0000000000 0.0000000000
9878
9879
2 2 1 4 0.0030059285 0.0000000000
9880
2 2 2 4 -44.6830484621 0.0000000000
9881
2 2 3 4 0.0027603092 0.0000000000
9882
9883
3 2 1 4 0.0030059285 0.0000000000
9884
3 2 2 4 0.0027603092 0.0000000000
9885
3 2 3 4 -44.6830484620 0.0000000000
9886
9887
1 4 1 1 -5.6268847698 0.0000000000
9888
1 4 2 1 -0.0031433972 0.0000000000
9889
1 4 3 1 -0.0031433972 0.0000000000
9890
1 4 1 2 -44.6742762959 0.0000000000
9891
1 4 2 2 0.0030059285 0.0000000000
9892
1 4 3 2 0.0030059285 0.0000000000
9893
1 4 1 4 -224.5567795942 0.0000000000
9894
1 4 2 4 74.7787142048 0.0000000000
9895
1 4 3 4 74.7787142048 0.0000000000
9896
9897
2 4 1 1 0.0000000000 0.0000000000
9898
2 4 2 1 -5.6177010853 0.0000000000
9899
2 4 3 1 -0.0028968900 0.0000000000
9900
2 4 1 2 0.0000000000 0.0000000000
9901
2 4 2 2 -44.6830484621 0.0000000000
9902
2 4 3 2 0.0027603092 0.0000000000
9903
2 4 1 4 74.7787142048 0.0000000000
9904
2 4 2 4 -224.1089544681 0.0000000000
9905
2 4 3 4 74.5515260587 0.0000000000
9906
9907
3 4 1 1 0.0000000000 0.0000000000
9908
3 4 2 1 -0.0028968901 0.0000000000
9909
3 4 3 1 -5.6177010853 0.0000000000
9910
3 4 1 2 0.0000000000 0.0000000000
9911
3 4 2 2 0.0027603092 0.0000000000
9912
3 4 3 2 -44.6830484620 0.0000000000
9913
3 4 1 4 74.7787142048 0.0000000000
9914
3 4 2 4 74.5515260587 0.0000000000
9915
3 4 3 4 -224.1089544681 0.0000000000
9916
9917
9918
Dielectric tensor, in cartesian coordinates,
9919
j1 j2 matrix element
9920
dir pert dir pert real part imaginary part
9921
9922
1 4 1 4 9.9488281561 0.0000000000
9923
1 4 2 4 0.0000000000 0.0000000000
9924
1 4 3 4 0.0000000000 0.0000000000
9925
9926
2 4 1 4 0.0000000000 0.0000000000
9927
2 4 2 4 9.9486321602 0.0000000000
9928
2 4 3 4 0.0133978972 0.0000000000
9929
9930
3 4 1 4 0.0000000000 0.0000000000
9931
3 4 2 4 0.0133978972 0.0000000000
9932
3 4 3 4 9.9486321602 0.0000000000
9933
9934
Effective charges, in cartesian coordinates,
9935
(from electric field response)
9936
if specified in the inputs, asr has been imposed
9937
j1 j2 matrix element
9938
dir pert dir pert real part imaginary part
9939
9940
1 1 1 4 2.1054540491 0.0000000000
9941
2 1 1 4 0.0000000000 0.0000000000
9942
3 1 1 4 0.0000000000 0.0000000000
9943
1 2 1 4 -2.1110887183 0.0000000000
9944
2 2 1 4 0.0000000000 0.0000000000
9945
3 2 1 4 0.0000000000 0.0000000000
9946
9947
1 1 2 4 0.0000000000 0.0000000000
9948
2 1 2 4 2.1054148163 0.0000000000
9949
3 1 2 4 -0.0009613416 0.0000000000
9950
1 2 2 4 0.0000000000 0.0000000000
9951
2 2 2 4 -2.1110496268 0.0000000000
9952
3 2 2 4 0.0009177252 0.0000000000
9953
9954
1 1 3 4 0.0000000000 0.0000000000
9955
2 1 3 4 -0.0009613416 0.0000000000
9956
3 1 3 4 2.1054148163 0.0000000000
9957
1 2 3 4 0.0000000000 0.0000000000
9958
2 2 3 4 0.0009177252 0.0000000000
9959
3 2 3 4 -2.1110496268 0.0000000000
9960
9961
== END DATASET(S) ==============================================================
9962
================================================================================
9963
9964
-outvars: echo values of variables after computation --------
9965
acell 1.0639517752E+01 1.0639517752E+01 1.0639517752E+01 Bohr
9966
amu 2.69815390E+01 7.49215900E+01
9967
dilatmx 1.05000000E+00
9968
ecut 5.00000000E+00 Hartree
9969
ecutsm 5.00000000E-01 Hartree
9970
etotal11 -1.0136874082E+01
9971
etotal13 -8.8323364867E+00
9972
etotal14 -2.2432693452E+02
9973
etotal21 -1.0136869210E+01
9974
etotal23 -8.8319166186E+00
9975
etotal24 -2.2455677959E+02
9976
etotal31 -1.0136869210E+01
9977
etotal33 -8.8327440816E+00
9978
etotal34 -2.2410895447E+02
9979
fcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9980
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9981
fcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9982
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9983
fcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9984
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9985
fcart21 -9.7433613597E-04 -4.3187998630E-20 4.3187998630E-20
9986
9.7433613597E-04 4.3187998630E-20 -4.3187998630E-20
9987
fcart23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9988
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9989
fcart24 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9990
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9991
fcart31 9.7433613482E-04 -7.5264704193E-21 7.5264704193E-21
9992
-9.7433613482E-04 7.5264704193E-21 -7.5264704193E-21
9993
fcart33 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9994
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9995
fcart34 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9996
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9997
getddk11 0
9998
getddk12 0
9999
getddk13 0
10000
getddk14 -1
10001
getddk21 0
10002
getddk22 0
10003
getddk23 0
10004
getddk24 -1
10005
getddk31 0
10006
getddk32 0
10007
getddk33 0
10008
getddk34 -1
10009
getden11 0
10010
getden12 -1
10011
getden13 0
10012
getden14 0
10013
getden21 0
10014
getden22 -1
10015
getden23 0
10016
getden24 0
10017
getden31 0
10018
getden32 -1
10019
getden33 0
10020
getden34 0
10021
getwfk11 0
10022
getwfk12 -1
10023
getwfk13 -1
10024
getwfk14 -2
10025
getwfk21 0
10026
getwfk22 -1
10027
getwfk23 -1
10028
getwfk24 -2
10029
getwfk31 0
10030
getwfk32 -1
10031
getwfk33 -1
10032
getwfk34 -2
10033
iscf11 5
10034
iscf12 -2
10035
iscf13 5
10036
iscf14 5
10037
iscf21 5
10038
iscf22 -2
10039
iscf23 5
10040
iscf24 5
10041
iscf31 5
10042
iscf32 -2
10043
iscf33 5
10044
iscf34 5
10045
ixc 3
10046
jdtset 11 12 13 14 21 22 23 24 31 32
10047
33 34
10048
kpt11 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
10049
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
10050
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
10051
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
10052
-8.33333333E-02 5.00000000E-01 0.00000000E+00
10053
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
10054
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
10055
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
10056
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
10057
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
10058
-8.33333333E-02 3.33333333E-01 0.00000000E+00
10059
-1.66666667E-01 4.16666667E-01 0.00000000E+00
10060
-2.50000000E-01 5.00000000E-01 0.00000000E+00
10061
-1.66666667E-01 5.00000000E-01 8.33333333E-02
10062
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
10063
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
10064
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
10065
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
10066
-8.33333333E-02 1.66666667E-01 0.00000000E+00
10067
-1.66666667E-01 2.50000000E-01 0.00000000E+00
10068
-2.50000000E-01 3.33333333E-01 0.00000000E+00
10069
-3.33333333E-01 4.16666667E-01 0.00000000E+00
10070
-4.16666667E-01 5.00000000E-01 0.00000000E+00
10071
-3.33333333E-01 5.00000000E-01 8.33333333E-02
10072
-2.50000000E-01 5.00000000E-01 1.66666667E-01
10073
-8.33333333E-02 0.00000000E+00 0.00000000E+00
10074
-2.50000000E-01 0.00000000E+00 0.00000000E+00
10075
-4.16666667E-01 0.00000000E+00 0.00000000E+00
10076
kpt12 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
10077
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
10078
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
10079
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
10080
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
10081
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
10082
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
10083
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
10084
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
10085
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
10086
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
10087
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
10088
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
10089
-8.33333333E-02 5.00000000E-01 0.00000000E+00
10090
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
10091
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
10092
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
10093
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
10094
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
10095
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
10096
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
10097
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
10098
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
10099
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
10100
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
10101
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
10102
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
10103
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
10104
5.00000000E-01 -8.33333333E-02 0.00000000E+00
10105
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
10106
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
10107
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
10108
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
10109
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
10110
-8.33333333E-02 3.33333333E-01 0.00000000E+00
10111
-1.66666667E-01 4.16666667E-01 0.00000000E+00
10112
-8.33333333E-02 4.16666667E-01 8.33333333E-02
10113
-2.50000000E-01 5.00000000E-01 0.00000000E+00
10114
-1.66666667E-01 5.00000000E-01 8.33333333E-02
10115
-8.33333333E-02 5.00000000E-01 1.66666667E-01
10116
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
10117
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
10118
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
10119
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
10120
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
10121
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
10122
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
10123
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
10124
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
10125
5.00000000E-01 -2.50000000E-01 0.00000000E+00
10126
outvar1 : prtvol=0, do not print more k-points.
10127
kpt13 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
10128
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
10129
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
10130
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
10131
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
10132
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
10133
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
10134
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
10135
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
10136
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
10137
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
10138
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
10139
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
10140
-8.33333333E-02 5.00000000E-01 0.00000000E+00
10141
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
10142
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
10143
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
10144
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
10145
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
10146
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
10147
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
10148
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
10149
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
10150
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
10151
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
10152
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
10153
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
10154
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
10155
5.00000000E-01 -8.33333333E-02 0.00000000E+00
10156
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
10157
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
10158
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
10159
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
10160
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
10161
-8.33333333E-02 3.33333333E-01 0.00000000E+00
10162
-1.66666667E-01 4.16666667E-01 0.00000000E+00
10163
-8.33333333E-02 4.16666667E-01 8.33333333E-02
10164
-2.50000000E-01 5.00000000E-01 0.00000000E+00
10165
-1.66666667E-01 5.00000000E-01 8.33333333E-02
10166
-8.33333333E-02 5.00000000E-01 1.66666667E-01
10167
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
10168
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
10169
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
10170
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
10171
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
10172
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
10173
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
10174
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
10175
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
10176
5.00000000E-01 -2.50000000E-01 0.00000000E+00
10177
outvar1 : prtvol=0, do not print more k-points.
10178
kpt14 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
10179
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
10180
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
10181
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
10182
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
10183
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
10184
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
10185
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
10186
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
10187
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
10188
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
10189
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
10190
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
10191
-8.33333333E-02 5.00000000E-01 0.00000000E+00
10192
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
10193
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
10194
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
10195
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
10196
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
10197
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
10198
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
10199
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
10200
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
10201
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
10202
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
10203
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
10204
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
10205
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
10206
5.00000000E-01 -8.33333333E-02 0.00000000E+00
10207
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
10208
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
10209
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
10210
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
10211
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
10212
-8.33333333E-02 3.33333333E-01 0.00000000E+00
10213
-1.66666667E-01 4.16666667E-01 0.00000000E+00
10214
-8.33333333E-02 4.16666667E-01 8.33333333E-02
10215
-2.50000000E-01 5.00000000E-01 0.00000000E+00
10216
-1.66666667E-01 5.00000000E-01 8.33333333E-02
10217
-8.33333333E-02 5.00000000E-01 1.66666667E-01
10218
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
10219
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
10220
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
10221
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
10222
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
10223
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
10224
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
10225
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
10226
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
10227
5.00000000E-01 -2.50000000E-01 0.00000000E+00
10228
outvar1 : prtvol=0, do not print more k-points.
10229
kpt21 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
10230
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
10231
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
10232
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
10233
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
10234
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
10235
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
10236
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
10237
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
10238
-8.33333333E-02 5.00000000E-01 0.00000000E+00
10239
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
10240
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
10241
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
10242
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
10243
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
10244
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
10245
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
10246
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
10247
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
10248
5.00000000E-01 -8.33333333E-02 0.00000000E+00
10249
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
10250
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
10251
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
10252
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
10253
-8.33333333E-02 3.33333333E-01 0.00000000E+00
10254
-1.66666667E-01 4.16666667E-01 0.00000000E+00
10255
-8.33333333E-02 4.16666667E-01 8.33333333E-02
10256
-2.50000000E-01 5.00000000E-01 0.00000000E+00
10257
-1.66666667E-01 5.00000000E-01 8.33333333E-02
10258
-8.33333333E-02 5.00000000E-01 1.66666667E-01
10259
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
10260
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
10261
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
10262
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
10263
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
10264
5.00000000E-01 -2.50000000E-01 0.00000000E+00
10265
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
10266
-3.33333333E-01 -2.50000000E-01 1.66666667E-01
10267
4.16666667E-01 -1.66666667E-01 0.00000000E+00
10268
5.00000000E-01 -1.66666667E-01 8.33333333E-02
10269
-4.16666667E-01 -1.66666667E-01 1.66666667E-01
10270
-3.33333333E-01 -1.66666667E-01 2.50000000E-01
10271
-2.50000000E-01 -1.66666667E-01 3.33333333E-01
10272
3.33333333E-01 -8.33333333E-02 0.00000000E+00
10273
-4.16666667E-01 -8.33333333E-02 2.50000000E-01
10274
-3.33333333E-01 -8.33333333E-02 3.33333333E-01
10275
-8.33333333E-02 1.66666667E-01 0.00000000E+00
10276
-1.66666667E-01 2.50000000E-01 0.00000000E+00
10277
-8.33333333E-02 2.50000000E-01 8.33333333E-02
10278
-2.50000000E-01 3.33333333E-01 0.00000000E+00
10279
outvar1 : prtvol=0, do not print more k-points.
10280
kpt22 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
10281
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
10282
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
10283
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
10284
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
10285
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
10286
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
10287
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
10288
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
10289
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
10290
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
10291
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
10292
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
10293
-8.33333333E-02 5.00000000E-01 0.00000000E+00
10294
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
10295
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
10296
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
10297
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
10298
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
10299
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
10300
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
10301
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
10302
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
10303
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
10304
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
10305
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
10306
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
10307
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
10308
5.00000000E-01 -8.33333333E-02 0.00000000E+00
10309
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
10310
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
10311
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
10312
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
10313
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
10314
-8.33333333E-02 3.33333333E-01 0.00000000E+00
10315
-1.66666667E-01 4.16666667E-01 0.00000000E+00
10316
-8.33333333E-02 4.16666667E-01 8.33333333E-02
10317
-2.50000000E-01 5.00000000E-01 0.00000000E+00
10318
-1.66666667E-01 5.00000000E-01 8.33333333E-02
10319
-8.33333333E-02 5.00000000E-01 1.66666667E-01
10320
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
10321
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
10322
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
10323
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
10324
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
10325
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
10326
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
10327
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
10328
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
10329
5.00000000E-01 -2.50000000E-01 0.00000000E+00
10330
outvar1 : prtvol=0, do not print more k-points.
10331
kpt23 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
10332
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
10333
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
10334
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
10335
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
10336
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
10337
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
10338
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
10339
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
10340
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
10341
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
10342
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
10343
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
10344
-8.33333333E-02 5.00000000E-01 0.00000000E+00
10345
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
10346
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
10347
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
10348
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
10349
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
10350
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
10351
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
10352
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
10353
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
10354
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
10355
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
10356
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
10357
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
10358
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
10359
5.00000000E-01 -8.33333333E-02 0.00000000E+00
10360
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
10361
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
10362
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
10363
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
10364
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
10365
-8.33333333E-02 3.33333333E-01 0.00000000E+00
10366
-1.66666667E-01 4.16666667E-01 0.00000000E+00
10367
-8.33333333E-02 4.16666667E-01 8.33333333E-02
10368
-2.50000000E-01 5.00000000E-01 0.00000000E+00
10369
-1.66666667E-01 5.00000000E-01 8.33333333E-02
10370
-8.33333333E-02 5.00000000E-01 1.66666667E-01
10371
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
10372
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
10373
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
10374
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
10375
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
10376
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
10377
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
10378
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
10379
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
10380
5.00000000E-01 -2.50000000E-01 0.00000000E+00
10381
outvar1 : prtvol=0, do not print more k-points.
10382
kpt24 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
10383
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
10384
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
10385
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
10386
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
10387
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
10388
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
10389
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
10390
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
10391
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
10392
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
10393
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
10394
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
10395
-8.33333333E-02 5.00000000E-01 0.00000000E+00
10396
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
10397
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
10398
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
10399
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
10400
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
10401
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
10402
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
10403
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
10404
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
10405
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
10406
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
10407
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
10408
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
10409
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
10410
5.00000000E-01 -8.33333333E-02 0.00000000E+00
10411
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
10412
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
10413
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
10414
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
10415
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
10416
-8.33333333E-02 3.33333333E-01 0.00000000E+00
10417
-1.66666667E-01 4.16666667E-01 0.00000000E+00
10418
-8.33333333E-02 4.16666667E-01 8.33333333E-02
10419
-2.50000000E-01 5.00000000E-01 0.00000000E+00
10420
-1.66666667E-01 5.00000000E-01 8.33333333E-02
10421
-8.33333333E-02 5.00000000E-01 1.66666667E-01
10422
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
10423
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
10424
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
10425
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
10426
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
10427
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
10428
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
10429
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
10430
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
10431
5.00000000E-01 -2.50000000E-01 0.00000000E+00
10432
outvar1 : prtvol=0, do not print more k-points.
10433
kpt31 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
10434
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
10435
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
10436
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
10437
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
10438
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
10439
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
10440
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
10441
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
10442
-8.33333333E-02 5.00000000E-01 0.00000000E+00
10443
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
10444
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
10445
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
10446
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
10447
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
10448
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
10449
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
10450
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
10451
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
10452
5.00000000E-01 -8.33333333E-02 0.00000000E+00
10453
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
10454
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
10455
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
10456
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
10457
-8.33333333E-02 3.33333333E-01 0.00000000E+00
10458
-1.66666667E-01 4.16666667E-01 0.00000000E+00
10459
-8.33333333E-02 4.16666667E-01 8.33333333E-02
10460
-2.50000000E-01 5.00000000E-01 0.00000000E+00
10461
-1.66666667E-01 5.00000000E-01 8.33333333E-02
10462
-8.33333333E-02 5.00000000E-01 1.66666667E-01
10463
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
10464
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
10465
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
10466
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
10467
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
10468
5.00000000E-01 -2.50000000E-01 0.00000000E+00
10469
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
10470
-3.33333333E-01 -2.50000000E-01 1.66666667E-01
10471
4.16666667E-01 -1.66666667E-01 0.00000000E+00
10472
5.00000000E-01 -1.66666667E-01 8.33333333E-02
10473
-4.16666667E-01 -1.66666667E-01 1.66666667E-01
10474
-3.33333333E-01 -1.66666667E-01 2.50000000E-01
10475
-2.50000000E-01 -1.66666667E-01 3.33333333E-01
10476
3.33333333E-01 -8.33333333E-02 0.00000000E+00
10477
-4.16666667E-01 -8.33333333E-02 2.50000000E-01
10478
-3.33333333E-01 -8.33333333E-02 3.33333333E-01
10479
-8.33333333E-02 1.66666667E-01 0.00000000E+00
10480
-1.66666667E-01 2.50000000E-01 0.00000000E+00
10481
-8.33333333E-02 2.50000000E-01 8.33333333E-02
10482
-2.50000000E-01 3.33333333E-01 0.00000000E+00
10483
outvar1 : prtvol=0, do not print more k-points.
10484
kpt32 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
10485
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
10486
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
10487
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
10488
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
10489
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
10490
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
10491
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
10492
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
10493
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
10494
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
10495
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
10496
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
10497
-8.33333333E-02 5.00000000E-01 0.00000000E+00
10498
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
10499
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
10500
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
10501
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
10502
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
10503
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
10504
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
10505
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
10506
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
10507
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
10508
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
10509
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
10510
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
10511
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
10512
5.00000000E-01 -8.33333333E-02 0.00000000E+00
10513
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
10514
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
10515
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
10516
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
10517
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
10518
-8.33333333E-02 3.33333333E-01 0.00000000E+00
10519
-1.66666667E-01 4.16666667E-01 0.00000000E+00
10520
-8.33333333E-02 4.16666667E-01 8.33333333E-02
10521
-2.50000000E-01 5.00000000E-01 0.00000000E+00
10522
-1.66666667E-01 5.00000000E-01 8.33333333E-02
10523
-8.33333333E-02 5.00000000E-01 1.66666667E-01
10524
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
10525
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
10526
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
10527
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
10528
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
10529
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
10530
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
10531
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
10532
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
10533
5.00000000E-01 -2.50000000E-01 0.00000000E+00
10534
outvar1 : prtvol=0, do not print more k-points.
10535
kpt33 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
10536
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
10537
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
10538
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
10539
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
10540
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
10541
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
10542
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
10543
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
10544
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
10545
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
10546
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
10547
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
10548
-8.33333333E-02 5.00000000E-01 0.00000000E+00
10549
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
10550
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
10551
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
10552
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
10553
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
10554
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
10555
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
10556
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
10557
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
10558
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
10559
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
10560
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
10561
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
10562
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
10563
5.00000000E-01 -8.33333333E-02 0.00000000E+00
10564
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
10565
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
10566
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
10567
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
10568
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
10569
-8.33333333E-02 3.33333333E-01 0.00000000E+00
10570
-1.66666667E-01 4.16666667E-01 0.00000000E+00
10571
-8.33333333E-02 4.16666667E-01 8.33333333E-02
10572
-2.50000000E-01 5.00000000E-01 0.00000000E+00
10573
-1.66666667E-01 5.00000000E-01 8.33333333E-02
10574
-8.33333333E-02 5.00000000E-01 1.66666667E-01
10575
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
10576
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
10577
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
10578
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
10579
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
10580
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
10581
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
10582
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
10583
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
10584
5.00000000E-01 -2.50000000E-01 0.00000000E+00
10585
outvar1 : prtvol=0, do not print more k-points.
10586
kpt34 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
10587
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
10588
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
10589
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
10590
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
10591
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
10592
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
10593
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
10594
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
10595
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
10596
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
10597
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
10598
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
10599
-8.33333333E-02 5.00000000E-01 0.00000000E+00
10600
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
10601
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
10602
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
10603
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
10604
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
10605
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
10606
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
10607
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
10608
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
10609
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
10610
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
10611
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
10612
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
10613
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
10614
5.00000000E-01 -8.33333333E-02 0.00000000E+00
10615
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
10616
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
10617
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
10618
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
10619
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
10620
-8.33333333E-02 3.33333333E-01 0.00000000E+00
10621
-1.66666667E-01 4.16666667E-01 0.00000000E+00
10622
-8.33333333E-02 4.16666667E-01 8.33333333E-02
10623
-2.50000000E-01 5.00000000E-01 0.00000000E+00
10624
-1.66666667E-01 5.00000000E-01 8.33333333E-02
10625
-8.33333333E-02 5.00000000E-01 1.66666667E-01
10626
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
10627
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
10628
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
10629
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
10630
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
10631
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
10632
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
10633
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
10634
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
10635
5.00000000E-01 -2.50000000E-01 0.00000000E+00
10636
outvar1 : prtvol=0, do not print more k-points.
10637
kptrlen 6.38371065E+01
10638
kptopt11 1
10639
kptopt12 2
10640
kptopt13 2
10641
kptopt14 2
10642
kptopt21 1
10643
kptopt22 2
10644
kptopt23 2
10645
kptopt24 2
10646
kptopt31 1
10647
kptopt32 2
10648
kptopt33 2
10649
kptopt34 2
10650
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
10651
P mkmem11 28
10652
P mkmem12 432
10653
P mkmem13 432
10654
P mkmem14 432
10655
P mkmem21 126
10656
P mkmem22 432
10657
P mkmem23 432
10658
P mkmem24 432
10659
P mkmem31 126
10660
P mkmem32 432
10661
P mkmem33 432
10662
P mkmem34 432
10663
P mkqmem11 28
10664
P mkqmem12 432
10665
P mkqmem13 432
10666
P mkqmem14 432
10667
P mkqmem21 126
10668
P mkqmem22 432
10669
P mkqmem23 432
10670
P mkqmem24 432
10671
P mkqmem31 126
10672
P mkqmem32 432
10673
P mkqmem33 432
10674
P mkqmem34 432
10675
P mk1mem11 28
10676
P mk1mem12 432
10677
P mk1mem13 432
10678
P mk1mem14 432
10679
P mk1mem21 126
10680
P mk1mem22 432
10681
P mk1mem23 432
10682
P mk1mem24 432
10683
P mk1mem31 126
10684
P mk1mem32 432
10685
P mk1mem33 432
10686
P mk1mem34 432
10687
natom 2
10688
nband11 5
10689
nband12 4
10690
nband13 4
10691
nband14 4
10692
nband21 5
10693
nband22 4
10694
nband23 4
10695
nband24 4
10696
nband31 5
10697
nband32 4
10698
nband33 4
10699
nband34 4
10700
ndtset 12
10701
ngfft 16 16 16
10702
nkpt11 28
10703
nkpt12 432
10704
nkpt13 432
10705
nkpt14 432
10706
nkpt21 126
10707
nkpt22 432
10708
nkpt23 432
10709
nkpt24 432
10710
nkpt31 126
10711
nkpt32 432
10712
nkpt33 432
10713
nkpt34 432
10714
nstep 100
10715
nsym11 24
10716
nsym12 24
10717
nsym13 24
10718
nsym14 24
10719
nsym21 4
10720
nsym22 4
10721
nsym23 4
10722
nsym24 4
10723
nsym31 4
10724
nsym32 4
10725
nsym33 4
10726
nsym34 4
10727
ntypat 2
10728
occ11 2.000000 2.000000 2.000000 2.000000 0.000000
10729
occ13 2.000000 2.000000 2.000000 2.000000
10730
occ14 2.000000 2.000000 2.000000 2.000000
10731
occ21 2.000000 2.000000 2.000000 2.000000 0.000000
10732
occ23 2.000000 2.000000 2.000000 2.000000
10733
occ24 2.000000 2.000000 2.000000 2.000000
10734
occ31 2.000000 2.000000 2.000000 2.000000 0.000000
10735
occ33 2.000000 2.000000 2.000000 2.000000
10736
occ34 2.000000 2.000000 2.000000 2.000000
10737
optdriver11 0
10738
optdriver12 0
10739
optdriver13 1
10740
optdriver14 1
10741
optdriver21 0
10742
optdriver22 0
10743
optdriver23 1
10744
optdriver24 1
10745
optdriver31 0
10746
optdriver32 0
10747
optdriver33 1
10748
optdriver34 1
10749
prtden11 1
10750
prtden12 0
10751
prtden13 0
10752
prtden14 0
10753
prtden21 1
10754
prtden22 0
10755
prtden23 0
10756
prtden24 0
10757
prtden31 1
10758
prtden32 0
10759
prtden33 0
10760
prtden34 0
10761
prtwf11 1
10762
prtwf12 1
10763
prtwf13 1
10764
prtwf14 0
10765
prtwf21 1
10766
prtwf22 1
10767
prtwf23 1
10768
prtwf24 0
10769
prtwf31 1
10770
prtwf32 1
10771
prtwf33 1
10772
prtwf34 0
10773
rfdir11 0 0 0
10774
rfdir12 0 0 0
10775
rfdir13 1 1 1
10776
rfdir14 1 1 1
10777
rfdir21 0 0 0
10778
rfdir22 0 0 0
10779
rfdir23 1 1 1
10780
rfdir24 1 1 1
10781
rfdir31 0 0 0
10782
rfdir32 0 0 0
10783
rfdir33 1 1 1
10784
rfdir34 1 1 1
10785
rfelfd11 0
10786
rfelfd12 0
10787
rfelfd13 2
10788
rfelfd14 3
10789
rfelfd21 0
10790
rfelfd22 0
10791
rfelfd23 2
10792
rfelfd24 3
10793
rfelfd31 0
10794
rfelfd32 0
10795
rfelfd33 2
10796
rfelfd34 3
10797
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
10798
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
10799
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
10800
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
10801
spgroup11 216
10802
spgroup12 216
10803
spgroup13 216
10804
spgroup14 216
10805
spgroup21 0
10806
spgroup22 0
10807
spgroup23 0
10808
spgroup24 0
10809
spgroup31 0
10810
spgroup32 0
10811
spgroup33 0
10812
spgroup34 0
10813
strten11 -1.2263336982E-09 -1.2263336978E-09 -1.2263336982E-09
10814
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
10815
strten13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
10816
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
10817
strten14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
10818
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
10819
strten21 1.4398194715E-09 -4.0929152081E-08 -4.0929152081E-08
10820
-5.2701291041E-06 0.0000000000E+00 0.0000000000E+00
10821
strten23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
10822
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
10823
strten24 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
10824
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
10825
strten31 1.4398441254E-09 -4.0929150461E-08 -4.0929150460E-08
10826
5.2701292610E-06 0.0000000000E+00 0.0000000000E+00
10827
strten33 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
10828
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
10829
strten34 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
10830
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
10831
symafm11 1 1 1 1 1 1 1 1 1 1
10832
1 1 1 1 1 1 1 1 1 1
10833
1 1 1 1
10834
symafm12 1 1 1 1 1 1 1 1 1 1
10835
1 1 1 1 1 1 1 1 1 1
10836
1 1 1 1
10837
symafm13 1 1 1 1 1 1 1 1 1 1
10838
1 1 1 1 1 1 1 1 1 1
10839
1 1 1 1
10840
symafm14 1 1 1 1 1 1 1 1 1 1
10841
1 1 1 1 1 1 1 1 1 1
10842
1 1 1 1
10843
symafm21 1 1 1 1
10844
symafm22 1 1 1 1
10845
symafm23 1 1 1 1
10846
symafm24 1 1 1 1
10847
symafm31 1 1 1 1
10848
symafm32 1 1 1 1
10849
symafm33 1 1 1 1
10850
symafm34 1 1 1 1
10851
symrel11 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
10852
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
10853
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
10854
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
10855
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
10856
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
10857
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
10858
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
10859
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
10860
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
10861
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
10862
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
10863
symrel12 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
10864
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
10865
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
10866
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
10867
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
10868
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
10869
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
10870
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
10871
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
10872
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
10873
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
10874
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
10875
symrel13 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
10876
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
10877
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
10878
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
10879
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
10880
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
10881
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
10882
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
10883
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
10884
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
10885
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
10886
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
10887
symrel14 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
10888
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
10889
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
10890
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
10891
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
10892
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
10893
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
10894
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
10895
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
10896
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
10897
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
10898
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
10899
symrel21 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
10900
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
10901
symrel22 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
10902
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
10903
symrel23 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
10904
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
10905
symrel24 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
10906
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
10907
symrel31 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
10908
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
10909
symrel32 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
10910
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
10911
symrel33 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
10912
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
10913
symrel34 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
10914
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
10915
tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10916
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10917
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10918
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10919
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10920
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10921
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10922
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10923
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10924
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10925
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10926
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10927
tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10928
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10929
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10930
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10931
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10932
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10933
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10934
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10935
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10936
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10937
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10938
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10939
tnons13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10940
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10941
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10942
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10943
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10944
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10945
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10946
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10947
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10948
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10949
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10950
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10951
tnons14 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10952
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10953
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10954
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10955
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10956
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10957
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10958
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10959
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10960
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10961
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10962
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10963
tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10964
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10965
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10966
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10967
tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10968
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10969
tnons24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10970
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10971
tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10972
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10973
tnons32 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10974
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10975
tnons33 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10976
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10977
tnons34 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10978
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
10979
toldfe11 1.00000000E-12 Hartree
10980
toldfe12 0.00000000E+00 Hartree
10981
toldfe13 0.00000000E+00 Hartree
10982
toldfe14 1.00000000E-12 Hartree
10983
toldfe21 1.00000000E-12 Hartree
10984
toldfe22 0.00000000E+00 Hartree
10985
toldfe23 0.00000000E+00 Hartree
10986
toldfe24 1.00000000E-12 Hartree
10987
toldfe31 1.00000000E-12 Hartree
10988
toldfe32 0.00000000E+00 Hartree
10989
toldfe33 0.00000000E+00 Hartree
10990
toldfe34 1.00000000E-12 Hartree
10991
tolwfr11 0.00000000E+00
10992
tolwfr12 1.00000000E-22
10993
tolwfr13 1.00000000E-22
10994
tolwfr14 0.00000000E+00
10995
tolwfr21 0.00000000E+00
10996
tolwfr22 1.00000000E-22
10997
tolwfr23 1.00000000E-22
10998
tolwfr24 0.00000000E+00
10999
tolwfr31 0.00000000E+00
11000
tolwfr32 1.00000000E-22
11001
tolwfr33 1.00000000E-22
11002
tolwfr34 0.00000000E+00
11003
typat 1 2
11004
wtk11 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
11005
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
11006
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
11007
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
11008
0.05556 0.00926 0.00926 0.00926
11009
wtk12 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11010
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11011
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11012
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11013
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11014
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11015
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11016
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11017
0.00231 0.00231
11018
outvar1 : prtvol=0, do not print more k-points.
11019
wtk13 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11020
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11021
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11022
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11023
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11024
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11025
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11026
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11027
0.00231 0.00231
11028
outvar1 : prtvol=0, do not print more k-points.
11029
wtk14 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11030
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11031
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11032
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11033
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11034
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11035
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11036
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11037
0.00231 0.00231
11038
outvar1 : prtvol=0, do not print more k-points.
11039
wtk21 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11040
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11041
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11042
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11043
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11044
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11045
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11046
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11047
0.00926 0.00926
11048
outvar1 : prtvol=0, do not print more k-points.
11049
wtk22 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11050
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11051
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11052
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11053
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11054
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11055
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11056
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11057
0.00231 0.00231
11058
outvar1 : prtvol=0, do not print more k-points.
11059
wtk23 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11060
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11061
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11062
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11063
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11064
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11065
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11066
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11067
0.00231 0.00231
11068
outvar1 : prtvol=0, do not print more k-points.
11069
wtk24 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11070
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11071
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11072
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11073
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11074
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11075
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11076
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11077
0.00231 0.00231
11078
outvar1 : prtvol=0, do not print more k-points.
11079
wtk31 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11080
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11081
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11082
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11083
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11084
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11085
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11086
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
11087
0.00926 0.00926
11088
outvar1 : prtvol=0, do not print more k-points.
11089
wtk32 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11090
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11091
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11092
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11093
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11094
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11095
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11096
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11097
0.00231 0.00231
11098
outvar1 : prtvol=0, do not print more k-points.
11099
wtk33 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11100
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11101
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11102
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11103
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11104
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11105
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11106
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11107
0.00231 0.00231
11108
outvar1 : prtvol=0, do not print more k-points.
11109
wtk34 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11110
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11111
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11112
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11113
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11114
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11115
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11116
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
11117
0.00231 0.00231
11118
outvar1 : prtvol=0, do not print more k-points.
11119
xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
11120
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
11121
xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
11122
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
11123
xangst13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
11124
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
11125
xangst14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
11126
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
11127
xangst21 5.2917721080E-03 6.0692623042E-20 -6.0692623042E-20
11128
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
11129
xangst22 5.2917721080E-03 6.0692623042E-20 -6.0692623042E-20
11130
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
11131
xangst23 5.2917721080E-03 6.0692623042E-20 -6.0692623042E-20
11132
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
11133
xangst24 5.2917721080E-03 6.0692623042E-20 -6.0692623042E-20
11134
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
11135
xangst31 -5.2917721080E-03 -6.0692623042E-20 6.0692623042E-20
11136
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
11137
xangst32 -5.2917721080E-03 -6.0692623042E-20 6.0692623042E-20
11138
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
11139
xangst33 -5.2917721080E-03 -6.0692623042E-20 6.0692623042E-20
11140
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
11141
xangst34 -5.2917721080E-03 -6.0692623042E-20 6.0692623042E-20
11142
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
11143
xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
11144
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
11145
xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
11146
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
11147
xcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
11148
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
11149
xcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
11150
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
11151
xcart21 1.0000000000E-02 1.1469243536E-19 -1.1469243536E-19
11152
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
11153
xcart22 1.0000000000E-02 1.1469243536E-19 -1.1469243536E-19
11154
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
11155
xcart23 1.0000000000E-02 1.1469243536E-19 -1.1469243536E-19
11156
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
11157
xcart24 1.0000000000E-02 1.1469243536E-19 -1.1469243536E-19
11158
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
11159
xcart31 -1.0000000000E-02 -1.1469243536E-19 1.1469243536E-19
11160
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
11161
xcart32 -1.0000000000E-02 -1.1469243536E-19 1.1469243536E-19
11162
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
11163
xcart33 -1.0000000000E-02 -1.1469243536E-19 1.1469243536E-19
11164
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
11165
xcart34 -1.0000000000E-02 -1.1469243536E-19 1.1469243536E-19
11166
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
11167
xred11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
11168
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
11169
xred12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
11170
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
11171
xred13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
11172
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
11173
xred14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
11174
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
11175
xred21 -9.3989222375E-04 9.3989222375E-04 9.3989222375E-04
11176
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
11177
xred22 -9.3989222375E-04 9.3989222375E-04 9.3989222375E-04
11178
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
11179
xred23 -9.3989222375E-04 9.3989222375E-04 9.3989222375E-04
11180
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
11181
xred24 -9.3989222375E-04 9.3989222375E-04 9.3989222375E-04
11182
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
11183
xred31 9.3989222375E-04 -9.3989222375E-04 -9.3989222375E-04
11184
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
11185
xred32 9.3989222375E-04 -9.3989222375E-04 -9.3989222375E-04
11186
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
11187
xred33 9.3989222375E-04 -9.3989222375E-04 -9.3989222375E-04
11188
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
11189
xred34 9.3989222375E-04 -9.3989222375E-04 -9.3989222375E-04
11190
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
11191
znucl 13.00000 33.00000
11192
11193
================================================================================
11194
11195
- Total cpu time (s,m,h): 730.6 12.18 0.203
11196
- Total wall clock time (s,m,h): 1168.7 19.48 0.325
11197
11198
- For major independent code sections, cpu and wall times (sec),
11199
- as well as % of the total time and number of calls
11200
11201
- routine cpu % wall % number of calls
11202
- (-1=no count)
11203
- fourwf(pot) 237.460 32.5 374.940 32.1 1390775
11204
- nonlop(apply) 103.938 14.2 163.028 13.9 1250807
11205
- fourwf(G->r) 79.020 10.8 124.620 10.7 435456
11206
- getghc-other 61.800 8.5 95.931 8.2 -1
11207
- cgwf3-O(npw) 48.620 6.7 79.008 6.8 -1
11208
- vtowfk3(contrib) 43.981 6.0 72.428 6.2 -1
11209
- vtorho3-kpt loop 41.339 5.7 71.717 6.1 171
11210
- projbd 29.551 4.0 46.433 4.0 2797906
11211
- vtowfk3 (3) 16.670 2.3 29.822 2.6 73872
11212
- status 16.630 2.3 35.726 3.1 1022328
11213
- vtowfk3 (1) 8.680 1.2 14.698 1.3 73872
11214
- cgwf-O(npw) 5.800 0.8 8.743 0.7 -1
11215
- nonlop(forces) 5.630 0.8 8.547 0.7 67520
11216
- inwffil 5.570 0.8 8.908 0.8 54
11217
- vtowfk(ssdiag) 4.170 0.6 6.003 0.5 -1
11218
- 42 others 14.521 2.0 24.662 2.1
11219
11220
- subtotal 723.380 99.0 1165.214 99.7
11221
11222
================================================================================
11223
11224
Calculation completed.
11225
Delivered 29 WARNINGs and 291 COMMENTs to log file.
11226
+Overall time at end (sec) : cpu= 730.6 wall= 1168.7
Loggerhead is a web-based interface for Breezy
Version: 2.0.1