2
.Version 5.3.3 of ABINIT
3
.(sequential version, prepared for a x86_64_linux_pgi computer)
5
.Copyright (C) 1998-2007 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).
11
ABINIT is a project of the Universite Catholique de Louvain,
12
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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 .
17
.Starting date : Fri 23 Feb 2007.
19
- input file -> /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/v2/Input/t94.in
20
- output file -> t94.out
21
- root for input files -> t94i
22
- root for output files -> t94o
25
DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
26
================================================================================
27
Values of the parameters that define the memory need for DATASET 1.
28
intxc = 0 ionmov = 0 iscf = 5 ixc = 1
29
lmnmax = 2 lnmax = 2 mband = 8 mffmem = 1
30
P mgfft = 18 mkmem = 4 mpssoang= 3 mpw = 296
31
mqgrid = 3001 natom = 1 nfft = 5832 nkpt = 4
32
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
33
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
34
================================================================================
35
P This job should need less than 2.724 Mbytes of memory.
36
Rough estimation (10% accuracy) of disk space for files :
37
WF disk file : 0.147 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
38
================================================================================
41
DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
42
================================================================================
43
Values of the parameters that define the memory need for DATASET 2 (RF).
44
intxc = 0 iscf = 5 ixc = 1 lmnmax = 2
45
lnmax = 2 mband = 8 mffmem = 1 mgfft = 18
46
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3
47
mpw = 296 mqgrid = 3001 natom = 1 nfft = 5832
48
nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
49
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
51
================================================================================
52
P This job should need less than 11.281 Mbytes of memory.
53
Rough estimation (10% accuracy) of disk space for files :
54
WF disk file : 2.315 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
55
================================================================================
57
-outvars: echo values of preprocessed input variables --------
58
acell 4.0900000000E+00 4.0900000000E+00 4.0900000000E+00 Bohr
60
ecut 2.00000000E+01 Hartree
67
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
68
3.75000000E-01 1.25000000E-01 1.25000000E-01
69
3.75000000E-01 3.75000000E-01 1.25000000E-01
70
3.75000000E-01 3.75000000E-01 3.75000000E-01
71
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
72
3.75000000E-01 1.25000000E-01 1.25000000E-01
73
-3.75000000E-01 1.25000000E-01 1.25000000E-01
74
-1.25000000E-01 1.25000000E-01 1.25000000E-01
75
1.25000000E-01 3.75000000E-01 1.25000000E-01
76
3.75000000E-01 3.75000000E-01 1.25000000E-01
77
-3.75000000E-01 3.75000000E-01 1.25000000E-01
78
-1.25000000E-01 3.75000000E-01 1.25000000E-01
79
1.25000000E-01 -3.75000000E-01 1.25000000E-01
80
3.75000000E-01 -3.75000000E-01 1.25000000E-01
81
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
82
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
83
1.25000000E-01 -1.25000000E-01 1.25000000E-01
84
3.75000000E-01 -1.25000000E-01 1.25000000E-01
85
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
86
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
87
1.25000000E-01 1.25000000E-01 3.75000000E-01
88
3.75000000E-01 1.25000000E-01 3.75000000E-01
89
-3.75000000E-01 1.25000000E-01 3.75000000E-01
90
-1.25000000E-01 1.25000000E-01 3.75000000E-01
91
1.25000000E-01 3.75000000E-01 3.75000000E-01
92
3.75000000E-01 3.75000000E-01 3.75000000E-01
93
-3.75000000E-01 3.75000000E-01 3.75000000E-01
94
-1.25000000E-01 3.75000000E-01 3.75000000E-01
95
1.25000000E-01 -3.75000000E-01 3.75000000E-01
96
3.75000000E-01 -3.75000000E-01 3.75000000E-01
97
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
98
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
99
1.25000000E-01 -1.25000000E-01 3.75000000E-01
100
3.75000000E-01 -1.25000000E-01 3.75000000E-01
101
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
102
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
103
1.25000000E-01 1.25000000E-01 -3.75000000E-01
104
3.75000000E-01 1.25000000E-01 -3.75000000E-01
105
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
106
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
107
1.25000000E-01 3.75000000E-01 -3.75000000E-01
108
3.75000000E-01 3.75000000E-01 -3.75000000E-01
109
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
110
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
111
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
112
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
113
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
114
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
115
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
116
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
117
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
118
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
119
1.25000000E-01 1.25000000E-01 -1.25000000E-01
120
3.75000000E-01 1.25000000E-01 -1.25000000E-01
121
outvar1 : prtvol=0, do not print more k-points.
122
kptrlen 1.63600000E+01
125
kptrlatt 4 0 0 0 4 0 0 0 4
147
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
149
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
151
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
153
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
155
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
157
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
159
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
161
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
163
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
165
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
167
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
169
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
171
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
173
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
175
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
177
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
179
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
181
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
183
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
185
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
187
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
189
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
191
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
193
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
195
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
197
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
199
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
201
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
203
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
205
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
207
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
209
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
211
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
213
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
215
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
217
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
219
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
221
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
223
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
225
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
227
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
229
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
231
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
233
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
235
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
237
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
239
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
241
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
243
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
245
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
247
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
249
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
251
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
253
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
255
prtocc : prtvol=0, do not print more k-points.
259
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
260
qpt2 5.00000000E-01 0.00000000E+00 0.00000000E+00
265
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
267
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
268
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
269
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
270
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
271
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
272
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
273
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
274
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
275
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
276
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
277
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
278
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
279
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
280
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
281
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
282
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
283
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
284
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
285
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
286
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
287
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
288
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
289
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
290
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
291
tolvrs1 1.00000000E-22
292
tolvrs2 1.00000000E-10
294
wtk1 0.12500 0.37500 0.37500 0.12500
295
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
296
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
297
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
298
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
299
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
300
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
301
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
302
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
304
outvar1 : prtvol=0, do not print more k-points.
307
================================================================================
309
chkinp: Checking input parameters for consistency, jdtset= 1.
311
chkinp: Checking input parameters for consistency, jdtset= 2.
313
================================================================================
314
== DATASET 1 ==================================================================
316
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
317
R(1)= 4.0900000 0.0000000 0.0000000 G(1)= 0.2444988 0.0000000 0.0000000
318
R(2)= 0.0000000 4.0900000 0.0000000 G(2)= 0.0000000 0.2444988 0.0000000
319
R(3)= 0.0000000 0.0000000 4.0900000 G(3)= 0.0000000 0.0000000 0.2444988
320
Unit cell volume ucvol= 6.8417929E+01 bohr^3
321
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
323
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
324
ecut(hartree)= 20.000 => boxcut(ratio)= 2.18610
326
--- Pseudopotential description ------------------------------------------------
327
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/28ni.pspnc
328
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/28ni.pspnc
329
Troullier-Martins psp for element Ni Thu Oct 27 17:35:45 EDT 1994
330
28.00000 10.00000 940714 znucl, zion, pspdat
331
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
332
0 3.208 7.754 0 2.9454613 l,e99.0,e99.9,nproj,rcpsp
333
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
334
1 1.322 4.017 1 2.9454613 l,e99.0,e99.9,nproj,rcpsp
335
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
336
2 19.888 25.467 1 2.2939080 l,e99.0,e99.9,nproj,rcpsp
337
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
338
1.28166113122492 4.34983513722262 7.99170458696768 rchrg,fchrg,qchrg
339
pspatm: epsatm= 55.54189636
340
--- l ekb(1:nproj) -->
343
pspatm: atomic psp has been read and splines computed
345
5.55418964E+02 ecore*ucvol(ha*bohr**3)
346
--------------------------------------------------------------------------------
348
P newkpt: treating 8 bands with npw= 284 for ikpt= 1
349
P newkpt: treating 8 bands with npw= 296 for ikpt= 2
350
P newkpt: treating 8 bands with npw= 288 for ikpt= 3
351
P newkpt: treating 8 bands with npw= 296 for ikpt= 4
353
setup2: Arith. and geom. avg. npw (full set) are 291.500 291.463
355
================================================================================
357
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
358
ETOT 1 -40.237459799958 -4.024E+01 1.202E-01 1.679E+03 0.000E+00 0.000E+00
359
ETOT 2 -40.639191426993 -4.017E-01 1.783E-03 9.390E+02 0.000E+00 0.000E+00
360
ETOT 3 -41.598840350463 -9.596E-01 3.539E-02 4.935E+01 0.000E+00 0.000E+00
361
ETOT 4 -41.642447460655 -4.361E-02 1.832E-03 5.192E+00 0.000E+00 0.000E+00
362
ETOT 5 -41.643979386691 -1.532E-03 1.334E-04 9.189E-02 0.000E+00 0.000E+00
363
ETOT 6 -41.643999460636 -2.007E-05 8.517E-05 2.216E-02 0.000E+00 0.000E+00
364
ETOT 7 -41.644003139285 -3.679E-06 9.750E-06 3.696E-03 0.000E+00 0.000E+00
365
ETOT 8 -41.644006884997 -3.746E-06 4.661E-06 3.233E-04 0.000E+00 0.000E+00
366
ETOT 9 -41.644007140364 -2.554E-07 2.815E-06 2.716E-05 0.000E+00 0.000E+00
367
ETOT 10 -41.644007150027 -9.663E-09 1.419E-06 7.989E-07 0.000E+00 0.000E+00
368
ETOT 11 -41.644007150206 -1.790E-10 8.211E-07 8.681E-08 0.000E+00 0.000E+00
369
ETOT 12 -41.644007150282 -7.566E-11 4.337E-07 3.197E-08 0.000E+00 0.000E+00
370
ETOT 13 -41.644007150296 -1.390E-11 2.457E-07 7.969E-09 0.000E+00 0.000E+00
371
ETOT 14 -41.644007150302 -5.983E-12 1.327E-07 3.383E-11 0.000E+00 0.000E+00
372
ETOT 15 -41.644007150302 1.705E-13 7.394E-08 4.056E-12 0.000E+00 0.000E+00
373
ETOT 16 -41.644007150302 -2.274E-13 4.074E-08 4.615E-12 0.000E+00 0.000E+00
374
ETOT 17 -41.644007150302 -2.061E-13 2.238E-08 6.822E-13 0.000E+00 0.000E+00
375
ETOT 18 -41.644007150302 2.913E-13 1.253E-08 1.811E-16 0.000E+00 0.000E+00
376
ETOT 19 -41.644007150302 1.137E-13 6.801E-09 2.060E-17 0.000E+00 0.000E+00
377
ETOT 20 -41.644007150302 7.105E-15 3.857E-09 3.065E-17 0.000E+00 0.000E+00
378
ETOT 21 -41.644007150302 -1.776E-13 2.072E-09 1.755E-18 0.000E+00 0.000E+00
379
ETOT 22 -41.644007150302 -1.421E-14 1.188E-09 1.018E-20 0.000E+00 0.000E+00
380
ETOT 23 -41.644007150302 1.563E-13 6.330E-10 2.406E-20 0.000E+00 0.000E+00
381
ETOT 24 -41.644007150302 2.842E-14 3.659E-10 2.174E-20 0.000E+00 0.000E+00
382
ETOT 25 -41.644007150302 -2.842E-13 1.937E-10 8.659E-22 0.000E+00 0.000E+00
384
Cartesian components of stress tensor (hartree/bohr^3)
385
sigma(1 1)= 2.60815719E-02 sigma(3 2)= 0.00000000E+00
386
sigma(2 2)= 2.60815719E-02 sigma(3 1)= 0.00000000E+00
387
sigma(3 3)= 2.60815719E-02 sigma(2 1)= 0.00000000E+00
391
nstep= 25 was not enough SCF cycles to converge;
392
potential residual= 8.659E-22 exceeds tolvrs= 1.000E-22
394
================================================================================
396
----iterations are completed or convergence reached----
398
Mean square residual over all n,k,spin= 6.0536E-12; max= 1.9372E-10
399
0.1250 0.1250 0.1250 1 5.43162E-21 kpt; spin; max resid(k); each band:
400
1.13E-26 3.74E-27 3.71E-27 1.12E-27 1.05E-27 1.06E-27 5.43E-21 1.03E-23
401
0.3750 0.1250 0.1250 1 1.93716E-10 kpt; spin; max resid(k); each band:
402
9.35E-26 1.47E-27 2.99E-26 6.66E-28 3.95E-27 3.03E-26 1.75E-26 1.94E-10
403
0.3750 0.3750 0.1250 1 7.38858E-26 kpt; spin; max resid(k); each band:
404
3.48E-26 1.81E-26 2.57E-27 7.36E-27 6.84E-27 1.78E-26 5.84E-27 7.39E-26
405
0.3750 0.3750 0.3750 1 2.41589E-26 kpt; spin; max resid(k); each band:
406
4.88E-27 1.62E-27 1.67E-27 2.17E-26 2.19E-26 4.76E-27 2.31E-26 2.42E-26
407
reduced coordinates (array xred) for 1 atoms
408
0.000000000000 0.000000000000 0.000000000000
409
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
410
1 0.000000000000 0.000000000000 0.000000000000
412
cartesian coordinates (angstrom) at end:
413
1 0.00000000000000 0.00000000000000 0.00000000000000
415
cartesian forces (hartree/bohr) at end:
416
1 0.00000000000000 0.00000000000000 0.00000000000000
417
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
419
cartesian forces (eV/Angstrom) at end:
420
1 0.00000000000000 0.00000000000000 0.00000000000000
421
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
422
length scales= 4.090000000000 4.090000000000 4.090000000000 bohr
423
= 2.164334792172 2.164334792172 2.164334792172 angstroms
424
prteigrs : about to open file t94o_DS1_EIG
425
Fermi (or HOMO) energy (hartree) = -0.20319 Average Vxc (hartree)= -0.54256
426
Eigenvalues (hartree) for nkpt= 4 k points:
427
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
428
-0.51090 -0.34324 -0.34324 -0.22277 -0.21748 -0.21748 0.49271 0.49271
429
occupation numbers for kpt# 1
430
2.00000 2.00000 2.00000 1.51116 1.38663 1.38663 0.00000 0.00000
431
kpt# 2, nband= 8, wtk= 0.37500, kpt= 0.3750 0.1250 0.1250 (reduced coord)
432
-0.39573 -0.33196 -0.31997 -0.27428 -0.22382 -0.21166 0.08219 0.64892
433
occupation numbers for kpt# 2
434
2.00000 1.99999 1.99996 1.98804 1.53426 1.23531 0.00000 0.00000
435
kpt# 3, nband= 8, wtk= 0.37500, kpt= 0.3750 0.3750 0.1250 (reduced coord)
436
-0.38185 -0.31603 -0.26519 -0.26388 -0.22723 -0.11143 0.11736 0.32206
437
occupation numbers for kpt# 3
438
2.00000 1.99993 1.97161 1.96811 1.60454 0.00118 0.00000 0.00000
439
kpt# 4, nband= 8, wtk= 0.12500, kpt= 0.3750 0.3750 0.3750 (reduced coord)
440
-0.36601 -0.33637 -0.33637 -0.21816 -0.21816 0.03302 0.31089 0.31089
441
occupation numbers for kpt# 4
442
2.00000 2.00000 2.00000 1.40337 1.40337 0.00000 0.00000 0.00000
444
,Min el dens= 5.9721E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
445
, next min= 2.0969E-02 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
446
,Max el dens= 1.0291E+00 el/bohr^3 at reduced coord. 0.8889 0.8889 0.8889
447
, next max= 1.0291E+00 el/bohr^3 at reduced coord. 0.1111 0.8889 0.8889
449
--------------------------------------------------------------------------------
450
Components of total free energy (in Hartree) :
452
Kinetic energy = 3.79670062961061E+01
453
Hartree energy = 6.06681114427427E+00
454
XC energy = -1.52585715669503E+01
455
Ewald energy = -3.46857882577089E+01
456
PspCore energy = 8.11803238881760E+00
457
Loc. psp. energy= -4.88549264871738E+00
458
NL psp energy= -3.89314166777101E+01
459
>>>>> Internal E= -4.16094193218887E+01
461
-kT*entropy = -3.45878284131088E-02
462
>>>>>>>>> Etotal= -4.16440071503018E+01
464
Other information on the energy :
465
Total energy(eV)= -1.13319109068761E+03 ; Band energy (Ha)= -3.0210860867E+00
466
--------------------------------------------------------------------------------
468
Cartesian components of stress tensor (hartree/bohr^3)
469
sigma(1 1)= 2.60815719E-02 sigma(3 2)= 0.00000000E+00
470
sigma(2 2)= 2.60815719E-02 sigma(3 1)= 0.00000000E+00
471
sigma(3 3)= 2.60815719E-02 sigma(2 1)= 0.00000000E+00
473
-Cartesian components of stress tensor (GPa) [Pressure= -7.6735E+02 GPa]
474
- sigma(1 1)= 7.67346237E+02 sigma(3 2)= 0.00000000E+00
475
- sigma(2 2)= 7.67346237E+02 sigma(3 1)= 0.00000000E+00
476
- sigma(3 3)= 7.67346237E+02 sigma(2 1)= 0.00000000E+00
478
================================================================================
479
== DATASET 2 ==================================================================
481
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
483
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
485
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
486
R(1)= 4.0900000 0.0000000 0.0000000 G(1)= 0.2444988 0.0000000 0.0000000
487
R(2)= 0.0000000 4.0900000 0.0000000 G(2)= 0.0000000 0.2444988 0.0000000
488
R(3)= 0.0000000 0.0000000 4.0900000 G(3)= 0.0000000 0.0000000 0.2444988
489
Unit cell volume ucvol= 6.8417929E+01 bohr^3
490
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
491
setup1 : take into account q-point for computing boxcut.
493
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 18 18 18
494
ecut(hartree)= 20.000 => boxcut(ratio)= 2.06465
495
--------------------------------------------------------------------------------
497
-inwffil : will read wavefunctions from disk file t94o_DS1_WFK
498
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 1 284
499
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 2 296
500
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 3 296
501
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 4 284
502
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 5 296
503
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 6 288
504
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 7 288
505
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 8 296
506
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 9 296
507
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 10 288
508
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 11 288
509
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 12 296
510
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 13 284
511
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 14 296
512
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 15 296
513
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 16 284
514
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 17 296
515
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 18 288
516
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 19 288
517
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 20 296
518
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 21 288
519
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 22 296
520
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 23 296
521
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 24 288
522
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 25 288
523
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 26 296
524
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 27 296
525
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 28 288
526
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 29 296
527
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 30 288
528
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 31 288
529
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 32 296
530
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 33 296
531
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 34 288
532
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 35 288
533
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 36 296
534
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 37 288
535
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 38 296
536
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 39 296
537
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 40 288
538
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 41 288
539
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 42 296
540
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 43 296
541
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 44 288
542
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 45 296
543
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 46 288
544
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 47 288
545
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 48 296
546
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 49 284
547
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 50 296
548
- newkpt : prtvol=0 or 1, do not print more k-points.
551
==> initialize data related to q vector <==
553
The list of irreducible perturbations for this q vector is:
556
================================================================================
558
--------------------------------------------------------------------------------
559
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
560
Perturbation : displacement of atom 1 along direction 1
561
Found 8 symmetries that leave the perturbation invariant.
562
symkpt : the number of k-points, thanks to the symmetries,
565
--------------------------------------------------------------------------------
567
-inwffil : will read wavefunctions from disk file t94o_DS1_WFK
568
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 1 284
569
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 2 296
570
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 3 296
571
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 4 284
572
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 5 296
573
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 6 288
574
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 7 288
575
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 8 296
576
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 9 288
577
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 10 296
578
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 11 296
579
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 12 288
581
--------------------------------------------------------------------------------
583
-inwffil : will read wavefunctions from disk file t94o_DS1_WFK
584
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 1 296
585
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 2 284
586
- newkpt: read input wf with ikpt,npw= 1 284, make ikpt,npw= 3 284
587
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 4 296
588
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 5 288
589
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 6 296
590
- newkpt: read input wf with ikpt,npw= 2 296, make ikpt,npw= 7 296
591
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 8 288
592
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 9 296
593
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 10 288
594
- newkpt: read input wf with ikpt,npw= 3 288, make ikpt,npw= 11 288
595
- newkpt: read input wf with ikpt,npw= 4 296, make ikpt,npw= 12 296
597
loper3 : total number of electrons, from k and k+q
598
fully or partially occupied states are 1.000000E+01 and 1.000000E+01.
599
Initialisation of the first-order wave-functions :
601
P newkpt: treating 8 bands with npw= 296 for ikpt= 1
602
P newkpt: treating 8 bands with npw= 284 for ikpt= 2
603
P newkpt: treating 8 bands with npw= 284 for ikpt= 3
604
P newkpt: treating 8 bands with npw= 296 for ikpt= 4
605
P newkpt: treating 8 bands with npw= 288 for ikpt= 5
606
P newkpt: treating 8 bands with npw= 296 for ikpt= 6
607
P newkpt: treating 8 bands with npw= 296 for ikpt= 7
608
P newkpt: treating 8 bands with npw= 288 for ikpt= 8
609
P newkpt: treating 8 bands with npw= 296 for ikpt= 9
610
P newkpt: treating 8 bands with npw= 288 for ikpt= 10
611
P newkpt: treating 8 bands with npw= 288 for ikpt= 11
612
P newkpt: treating 8 bands with npw= 296 for ikpt= 12
615
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
616
-ETOT 1 4660.6763675169 -2.039E+03 1.397E+01 9.477E+06
617
ETOT 2 2250.2910061740 -2.410E+03 1.863E+00 4.099E+06
618
ETOT 3 13.952943576163 -2.236E+03 3.020E-01 1.446E+04
619
ETOT 4 5.4919099719149 -8.461E+00 3.172E-02 7.036E+03
620
ETOT 5 1.9106657318902 -3.581E+00 5.970E-04 4.727E+00
621
ETOT 6 1.9097203508649 -9.454E-04 1.828E-06 1.933E+00
622
ETOT 7 1.9086943744136 -1.026E-03 6.952E-07 1.247E-01
623
ETOT 8 1.9086394545815 -5.492E-05 7.948E-08 2.114E-02
624
ETOT 9 1.9086321102554 -7.344E-06 5.482E-09 1.541E-03
625
ETOT 10 1.9086309626504 -1.148E-06 1.527E-09 5.977E-05
626
ETOT 11 1.9086309354947 -2.716E-08 6.586E-11 1.857E-06
627
ETOT 12 1.9086309348208 -6.739E-10 1.900E-12 1.434E-07
628
ETOT 13 1.9086309347680 -5.275E-11 4.214E-14 4.347E-08
629
ETOT 14 1.9086309348335 6.548E-11 2.454E-14 1.249E-07
630
ETOT 15 1.9086309347635 -7.003E-11 1.402E-14 3.303E-08
631
ETOT 16 1.9086309348308 6.730E-11 1.132E-14 1.057E-07
632
ETOT 17 1.9086309347508 -8.004E-11 1.986E-15 2.079E-09
633
ETOT 18 1.9086309347635 1.273E-11 9.326E-17 1.955E-08
636
nstep= 18 was not enough SCF cycles to converge;
637
potential residual= 1.955E-08 exceeds tolvrs= 1.000E-10
639
================================================================================
641
----iterations are completed or convergence reached----
643
Mean square residual over all n,k,spin= -2.5000E-02; max= 9.3258E-17
644
0.1250 0.1250 0.1250 1 5.94537E-17 kpt; spin; max resid(k); each band:
645
5.11E-18 2.27E-17 4.53E-18 1.07E-17 1.46E-17 5.95E-17-1.00E-01-1.00E-01
646
0.3750 0.1250 0.1250 1 9.17997E-17 kpt; spin; max resid(k); each band:
647
8.86E-18 2.12E-17 1.39E-17 3.82E-17 6.31E-17 9.18E-17-1.00E-01-1.00E-01
648
-0.3750 0.1250 0.1250 1 9.32584E-17 kpt; spin; max resid(k); each band:
649
8.87E-18 2.13E-17 1.46E-17 3.76E-17 6.26E-17 9.33E-17-1.00E-01-1.00E-01
650
-0.1250 0.1250 0.1250 1 6.10178E-17 kpt; spin; max resid(k); each band:
651
5.12E-18 2.25E-17 4.58E-18 1.05E-17 1.48E-17 6.10E-17-1.00E-01-1.00E-01
652
0.1250 0.3750 0.1250 1 5.86209E-17 kpt; spin; max resid(k); each band:
653
9.66E-18 4.75E-17 2.20E-17 5.86E-17 5.52E-17 5.94E-18-1.00E-01-1.00E-01
654
0.3750 0.3750 0.1250 1 6.14625E-17 kpt; spin; max resid(k); each band:
655
4.95E-18 1.82E-17 2.11E-17 1.24E-17 3.15E-17 6.15E-17-1.00E-01-1.00E-01
656
-0.3750 0.3750 0.1250 1 6.05573E-17 kpt; spin; max resid(k); each band:
657
4.88E-18 1.79E-17 2.13E-17 1.28E-17 3.05E-17 6.06E-17-1.00E-01-1.00E-01
658
-0.1250 0.3750 0.1250 1 5.77052E-17 kpt; spin; max resid(k); each band:
659
9.57E-18 4.59E-17 2.26E-17 5.77E-17 5.53E-17 5.92E-18-1.00E-01-1.00E-01
660
0.1250 0.3750 0.3750 1 7.96520E-17 kpt; spin; max resid(k); each band:
661
1.82E-17 1.98E-17 1.36E-17 7.97E-17 1.19E-17 1.24E-17-1.00E-01-1.00E-01
662
0.3750 0.3750 0.3750 1 1.37622E-16 kpt; spin; max resid(k); each band:
663
1.04E-17 3.02E-17 6.56E-18 1.38E-17 1.38E-16 1.78E-17-1.00E-01-1.00E-01
664
-0.3750 0.3750 0.3750 1 1.33850E-16 kpt; spin; max resid(k); each band:
665
1.04E-17 2.95E-17 6.67E-18 1.35E-17 1.34E-16 1.89E-17-1.00E-01-1.00E-01
666
-0.1250 0.3750 0.3750 1 7.82826E-17 kpt; spin; max resid(k); each band:
667
1.77E-17 1.90E-17 1.39E-17 7.83E-17 1.17E-17 1.25E-17-1.00E-01-1.00E-01
669
Thirteen components of 2nd-order total energy (hartree) are
670
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
671
kin0= 5.93975172E+03 eigvalue= 2.36604346E+02 local= -3.16744299E+01
672
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
673
loc psp = -8.65732160E+02 Hartree= 5.61022492E+02 xc= -7.08714115E+01
674
note that "loc psp" includes a xc core correction that could be resolved
675
7,8,9: eventually, occupation + non-local contributions
676
edocc= 1.11987051E+01 enl0= 5.19725016E+01 enl1= -1.25302757E+04
677
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
678
erelax= -6.69800393E+03
679
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
680
fr.local= 8.08533845E+01 fr.nonlo= 6.24929462E+03 Ewald= 3.39272206E+02
681
13,14 Frozen wf xc core corrections (1) and (2)
682
frxc 1 = -1.00167933E+02 frxc 2 = 1.30660278E+02
684
2DEtotal= 0.1908630935E+01 Ha. Also 2DEtotal= 0.519364902344E+02 eV
685
(2DErelax= -6.6980039294E+03 Ha. 2DEnonrelax= 6.6999125603E+03 Ha)
686
( non-var. 2DEtotal : 1.9086350843E+00 Ha)
688
================================================================================
690
---- first-order wavefunction calculations are completed ----
693
==> Compute Derivative Database <==
695
2nd-order matrix (non-cartesian coordinates, masses not included,
698
dir pert dir pert real part imaginary part
700
1 1 1 1 1.9086350843 0.0000000000
701
1 1 2 1 0.0000000000 0.0000000000
702
1 1 3 1 0.0000000000 0.0000000000
704
2 1 1 1 0.0000000000 0.0000000000
705
2 1 3 1 0.0000000000 0.0000000000
707
3 1 1 1 0.0000000000 0.0000000000
708
3 1 2 1 0.0000000000 0.0000000000
711
Dynamical matrix, in cartesian coordinates,
712
if specified in the inputs, asr has been imposed
714
dir pert dir pert real part imaginary part
716
1 1 1 1 0.1140975415 0.0000000000
717
1 1 2 1 0.0000000000 0.0000000000
718
1 1 3 1 0.0000000000 0.0000000000
720
2 1 1 1 0.0000000000 0.0000000000
721
2 1 3 1 0.0000000000 0.0000000000
723
3 1 1 1 0.0000000000 0.0000000000
724
3 1 2 1 0.0000000000 0.0000000000
726
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
727
Phonon energies in Hartree :
728
0.000000E+00 0.000000E+00 1.032704E-03
729
Phonon frequencies in cm-1 :
730
- 0.000000E+00 0.000000E+00 2.266524E+02
732
The dynamical matrix was incomplete : phonon frequencies may be wrong ...
734
== END DATASET(S) ==============================================================
735
================================================================================
737
-outvars: echo values of variables after computation --------
738
acell 4.0900000000E+00 4.0900000000E+00 4.0900000000E+00 Bohr
740
ecut 2.00000000E+01 Hartree
741
etotal1 -4.1644007150E+01
742
etotal2 1.9086309348E+00
743
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
744
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
751
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
752
3.75000000E-01 1.25000000E-01 1.25000000E-01
753
3.75000000E-01 3.75000000E-01 1.25000000E-01
754
3.75000000E-01 3.75000000E-01 3.75000000E-01
755
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
756
3.75000000E-01 1.25000000E-01 1.25000000E-01
757
-3.75000000E-01 1.25000000E-01 1.25000000E-01
758
-1.25000000E-01 1.25000000E-01 1.25000000E-01
759
1.25000000E-01 3.75000000E-01 1.25000000E-01
760
3.75000000E-01 3.75000000E-01 1.25000000E-01
761
-3.75000000E-01 3.75000000E-01 1.25000000E-01
762
-1.25000000E-01 3.75000000E-01 1.25000000E-01
763
1.25000000E-01 -3.75000000E-01 1.25000000E-01
764
3.75000000E-01 -3.75000000E-01 1.25000000E-01
765
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
766
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
767
1.25000000E-01 -1.25000000E-01 1.25000000E-01
768
3.75000000E-01 -1.25000000E-01 1.25000000E-01
769
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
770
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
771
1.25000000E-01 1.25000000E-01 3.75000000E-01
772
3.75000000E-01 1.25000000E-01 3.75000000E-01
773
-3.75000000E-01 1.25000000E-01 3.75000000E-01
774
-1.25000000E-01 1.25000000E-01 3.75000000E-01
775
1.25000000E-01 3.75000000E-01 3.75000000E-01
776
3.75000000E-01 3.75000000E-01 3.75000000E-01
777
-3.75000000E-01 3.75000000E-01 3.75000000E-01
778
-1.25000000E-01 3.75000000E-01 3.75000000E-01
779
1.25000000E-01 -3.75000000E-01 3.75000000E-01
780
3.75000000E-01 -3.75000000E-01 3.75000000E-01
781
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
782
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
783
1.25000000E-01 -1.25000000E-01 3.75000000E-01
784
3.75000000E-01 -1.25000000E-01 3.75000000E-01
785
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
786
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
787
1.25000000E-01 1.25000000E-01 -3.75000000E-01
788
3.75000000E-01 1.25000000E-01 -3.75000000E-01
789
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
790
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
791
1.25000000E-01 3.75000000E-01 -3.75000000E-01
792
3.75000000E-01 3.75000000E-01 -3.75000000E-01
793
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
794
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
795
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
796
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
797
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
798
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
799
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
800
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
801
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
802
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
803
1.25000000E-01 1.25000000E-01 -1.25000000E-01
804
3.75000000E-01 1.25000000E-01 -1.25000000E-01
805
outvar1 : prtvol=0, do not print more k-points.
806
kptrlen 1.63600000E+01
809
kptrlatt 4 0 0 0 4 0 0 0 4
831
occ1 2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
833
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
835
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
837
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
839
occ2 2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
841
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
843
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
845
2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
847
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
849
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
851
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
853
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
855
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
857
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
859
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
861
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
863
2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
865
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
867
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
869
2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
871
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
873
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
875
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
877
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
879
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
881
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
883
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
885
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
887
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
889
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
891
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
893
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
895
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
897
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
899
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
901
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
903
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
905
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
907
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
909
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
911
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
913
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
915
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
917
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
919
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
921
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
923
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
925
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
927
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
929
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
931
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
933
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
935
2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
937
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
939
prtocc : prtvol=0, do not print more k-points.
943
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
944
qpt2 5.00000000E-01 0.00000000E+00 0.00000000E+00
949
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
951
strten1 2.6081571871E-02 2.6081571871E-02 2.6081571871E-02
952
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
953
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
954
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
955
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
956
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
957
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
958
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
959
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
960
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
961
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
962
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
963
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
964
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
965
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
966
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
967
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
968
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
969
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
970
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
971
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
972
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
973
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
974
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
975
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
976
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
977
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
978
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
979
tolvrs1 1.00000000E-22
980
tolvrs2 1.00000000E-10
982
wtk1 0.12500 0.37500 0.37500 0.12500
983
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
984
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
985
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
986
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
987
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
988
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
989
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
990
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
992
outvar1 : prtvol=0, do not print more k-points.
995
================================================================================
997
- Total cpu time (s,m,h): 37.9 0.63 0.011
998
- Total wall clock time (s,m,h): 38.3 0.64 0.011
1000
- For major independent code sections, cpu and wall times (sec),
1001
- as well as % of the total time and number of calls
1003
- routine cpu % wall % number of calls
1005
- fourwf(pot) 20.190 53.3 20.369 53.2 11770
1006
- fourwf(G->r) 3.420 9.0 3.549 9.3 3780
1007
- nonlop(apply) 2.730 7.2 2.791 7.3 10042
1008
- projbd 2.450 6.5 2.486 6.5 20480
1009
- nonlop(forces) 1.160 3.1 1.122 2.9 2816
1010
- pspini 1.000 2.6 1.013 2.6 2
1011
- cgwf3-O(npw) 0.780 2.1 0.815 2.1 -1
1012
- getghc-other 0.640 1.7 0.584 1.5 -1
1013
- vtowfk3(contrib) 0.580 1.5 0.526 1.4 -1
1014
- fourwf(den) 0.540 1.4 0.566 1.5 574
1015
- timing timab 0.460 1.2 0.467 1.2 9
1016
- invars2 0.400 1.1 0.401 1.0 2
1017
- forces 0.290 0.8 0.283 0.7 25
1018
- vtorho3-kpt loop 0.290 0.8 0.252 0.7 18
1019
- fourdp 0.240 0.6 0.291 0.8 226
1020
- inwffil 0.210 0.6 0.224 0.6 5
1021
- vtowfk(ssdiag) 0.130 0.3 0.200 0.5 -1
1022
- 49 others 1.020 2.7 0.977 2.6
1024
- subtotal 36.530 96.5 36.916 96.5
1026
================================================================================
1028
Calculation completed.
1029
.Delivered 9 WARNINGs and 0 COMMENTs to log file.
1030
+Overall time at end (sec) : cpu= 37.9 wall= 38.3