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/t90.in
20
- output file -> t90.out
21
- root for input files -> t90i
22
- root for output files -> t90o
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 = 1 lnmax = 1 mband = 3 mffmem = 1
30
P mgfft = 12 mkmem = 4 mpssoang= 1 mpw = 78
31
mqgrid = 3001 natom = 1 nfft = 1728 nkpt = 4
32
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
33
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 7
34
================================================================================
35
P This job should need less than 1.488 Mbytes of memory.
36
Rough estimation (10% accuracy) of disk space for files :
37
WF disk file : 0.016 Mbytes ; DEN or POT disk file : 0.015 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 = 1
45
lnmax = 1 mband = 3 mffmem = 1 mgfft = 12
46
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 1
47
mpw = 78 mqgrid = 3001 natom = 1 nfft = 1728
48
nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
49
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
51
================================================================================
52
P This job should need less than 2.461 Mbytes of memory.
53
Rough estimation (10% accuracy) of disk space for files :
54
WF disk file : 0.231 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
55
================================================================================
58
DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
59
================================================================================
60
Values of the parameters that define the memory need for DATASET 3 (RF).
61
intxc = 0 iscf = 5 ixc = 1 lmnmax = 1
62
lnmax = 1 mband = 3 mffmem = 1 mgfft = 12
63
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 1
64
mpw = 78 mqgrid = 3001 natom = 1 nfft = 1728
65
nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
66
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
68
================================================================================
69
P This job should need less than 2.677 Mbytes of memory.
70
Rough estimation (10% accuracy) of disk space for files :
71
WF disk file : 0.231 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
72
================================================================================
75
DATASET 4 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
76
================================================================================
77
Values of the parameters that define the memory need for DATASET 4 (RF).
78
intxc = 0 iscf = 5 ixc = 1 lmnmax = 1
79
lnmax = 1 mband = 3 mffmem = 1 mgfft = 12
80
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 1
81
mpw = 78 mqgrid = 3001 natom = 1 nfft = 1728
82
nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
83
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
85
================================================================================
86
P This job should need less than 2.677 Mbytes of memory.
87
Rough estimation (10% accuracy) of disk space for files :
88
WF disk file : 0.231 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
89
================================================================================
91
-outvars: echo values of preprocessed input variables --------
92
acell 2.6000000000E+00 2.6000000000E+00 2.6000000000E+00 Bohr
94
ecut 2.00000000E+01 Hartree
101
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
102
3.75000000E-01 1.25000000E-01 1.25000000E-01
103
3.75000000E-01 3.75000000E-01 1.25000000E-01
104
3.75000000E-01 3.75000000E-01 3.75000000E-01
105
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
106
3.75000000E-01 1.25000000E-01 1.25000000E-01
107
-3.75000000E-01 1.25000000E-01 1.25000000E-01
108
-1.25000000E-01 1.25000000E-01 1.25000000E-01
109
1.25000000E-01 3.75000000E-01 1.25000000E-01
110
3.75000000E-01 3.75000000E-01 1.25000000E-01
111
-3.75000000E-01 3.75000000E-01 1.25000000E-01
112
-1.25000000E-01 3.75000000E-01 1.25000000E-01
113
1.25000000E-01 -3.75000000E-01 1.25000000E-01
114
3.75000000E-01 -3.75000000E-01 1.25000000E-01
115
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
116
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
117
1.25000000E-01 -1.25000000E-01 1.25000000E-01
118
3.75000000E-01 -1.25000000E-01 1.25000000E-01
119
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
120
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
121
1.25000000E-01 1.25000000E-01 3.75000000E-01
122
3.75000000E-01 1.25000000E-01 3.75000000E-01
123
-3.75000000E-01 1.25000000E-01 3.75000000E-01
124
-1.25000000E-01 1.25000000E-01 3.75000000E-01
125
1.25000000E-01 3.75000000E-01 3.75000000E-01
126
3.75000000E-01 3.75000000E-01 3.75000000E-01
127
-3.75000000E-01 3.75000000E-01 3.75000000E-01
128
-1.25000000E-01 3.75000000E-01 3.75000000E-01
129
1.25000000E-01 -3.75000000E-01 3.75000000E-01
130
3.75000000E-01 -3.75000000E-01 3.75000000E-01
131
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
132
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
133
1.25000000E-01 -1.25000000E-01 3.75000000E-01
134
3.75000000E-01 -1.25000000E-01 3.75000000E-01
135
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
136
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
137
1.25000000E-01 1.25000000E-01 -3.75000000E-01
138
3.75000000E-01 1.25000000E-01 -3.75000000E-01
139
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
140
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
141
1.25000000E-01 3.75000000E-01 -3.75000000E-01
142
3.75000000E-01 3.75000000E-01 -3.75000000E-01
143
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
144
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
145
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
146
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
147
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
148
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
149
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
150
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
151
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
152
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
153
1.25000000E-01 1.25000000E-01 -1.25000000E-01
154
3.75000000E-01 1.25000000E-01 -1.25000000E-01
155
outvar1 : prtvol=0, do not print more k-points.
156
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
157
3.75000000E-01 1.25000000E-01 1.25000000E-01
158
-3.75000000E-01 1.25000000E-01 1.25000000E-01
159
-1.25000000E-01 1.25000000E-01 1.25000000E-01
160
1.25000000E-01 3.75000000E-01 1.25000000E-01
161
3.75000000E-01 3.75000000E-01 1.25000000E-01
162
-3.75000000E-01 3.75000000E-01 1.25000000E-01
163
-1.25000000E-01 3.75000000E-01 1.25000000E-01
164
1.25000000E-01 -3.75000000E-01 1.25000000E-01
165
3.75000000E-01 -3.75000000E-01 1.25000000E-01
166
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
167
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
168
1.25000000E-01 -1.25000000E-01 1.25000000E-01
169
3.75000000E-01 -1.25000000E-01 1.25000000E-01
170
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
171
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
172
1.25000000E-01 1.25000000E-01 3.75000000E-01
173
3.75000000E-01 1.25000000E-01 3.75000000E-01
174
-3.75000000E-01 1.25000000E-01 3.75000000E-01
175
-1.25000000E-01 1.25000000E-01 3.75000000E-01
176
1.25000000E-01 3.75000000E-01 3.75000000E-01
177
3.75000000E-01 3.75000000E-01 3.75000000E-01
178
-3.75000000E-01 3.75000000E-01 3.75000000E-01
179
-1.25000000E-01 3.75000000E-01 3.75000000E-01
180
1.25000000E-01 -3.75000000E-01 3.75000000E-01
181
3.75000000E-01 -3.75000000E-01 3.75000000E-01
182
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
183
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
184
1.25000000E-01 -1.25000000E-01 3.75000000E-01
185
3.75000000E-01 -1.25000000E-01 3.75000000E-01
186
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
187
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
188
1.25000000E-01 1.25000000E-01 -3.75000000E-01
189
3.75000000E-01 1.25000000E-01 -3.75000000E-01
190
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
191
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
192
1.25000000E-01 3.75000000E-01 -3.75000000E-01
193
3.75000000E-01 3.75000000E-01 -3.75000000E-01
194
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
195
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
196
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
197
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
198
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
199
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
200
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
201
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
202
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
203
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
204
1.25000000E-01 1.25000000E-01 -1.25000000E-01
205
3.75000000E-01 1.25000000E-01 -1.25000000E-01
206
outvar1 : prtvol=0, do not print more k-points.
207
kpt4 1.25000000E-01 1.25000000E-01 1.25000000E-01
208
3.75000000E-01 1.25000000E-01 1.25000000E-01
209
-3.75000000E-01 1.25000000E-01 1.25000000E-01
210
-1.25000000E-01 1.25000000E-01 1.25000000E-01
211
1.25000000E-01 3.75000000E-01 1.25000000E-01
212
3.75000000E-01 3.75000000E-01 1.25000000E-01
213
-3.75000000E-01 3.75000000E-01 1.25000000E-01
214
-1.25000000E-01 3.75000000E-01 1.25000000E-01
215
1.25000000E-01 -3.75000000E-01 1.25000000E-01
216
3.75000000E-01 -3.75000000E-01 1.25000000E-01
217
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
218
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
219
1.25000000E-01 -1.25000000E-01 1.25000000E-01
220
3.75000000E-01 -1.25000000E-01 1.25000000E-01
221
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
222
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
223
1.25000000E-01 1.25000000E-01 3.75000000E-01
224
3.75000000E-01 1.25000000E-01 3.75000000E-01
225
-3.75000000E-01 1.25000000E-01 3.75000000E-01
226
-1.25000000E-01 1.25000000E-01 3.75000000E-01
227
1.25000000E-01 3.75000000E-01 3.75000000E-01
228
3.75000000E-01 3.75000000E-01 3.75000000E-01
229
-3.75000000E-01 3.75000000E-01 3.75000000E-01
230
-1.25000000E-01 3.75000000E-01 3.75000000E-01
231
1.25000000E-01 -3.75000000E-01 3.75000000E-01
232
3.75000000E-01 -3.75000000E-01 3.75000000E-01
233
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
234
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
235
1.25000000E-01 -1.25000000E-01 3.75000000E-01
236
3.75000000E-01 -1.25000000E-01 3.75000000E-01
237
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
238
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
239
1.25000000E-01 1.25000000E-01 -3.75000000E-01
240
3.75000000E-01 1.25000000E-01 -3.75000000E-01
241
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
242
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
243
1.25000000E-01 3.75000000E-01 -3.75000000E-01
244
3.75000000E-01 3.75000000E-01 -3.75000000E-01
245
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
246
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
247
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
248
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
249
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
250
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
251
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
252
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
253
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
254
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
255
1.25000000E-01 1.25000000E-01 -1.25000000E-01
256
3.75000000E-01 1.25000000E-01 -1.25000000E-01
257
outvar1 : prtvol=0, do not print more k-points.
258
kptrlen 1.04000000E+01
263
kptrlatt 4 0 0 0 4 0 0 0 4
295
occ1 1.000000 0.000000 0.000000
296
1.000000 0.000000 0.000000
297
1.000000 0.000000 0.000000
298
1.000000 0.000000 0.000000
299
occ2 1.000000 0.000000 0.000000
300
1.000000 0.000000 0.000000
301
1.000000 0.000000 0.000000
302
1.000000 0.000000 0.000000
303
1.000000 0.000000 0.000000
304
1.000000 0.000000 0.000000
305
1.000000 0.000000 0.000000
306
1.000000 0.000000 0.000000
307
1.000000 0.000000 0.000000
308
1.000000 0.000000 0.000000
309
1.000000 0.000000 0.000000
310
1.000000 0.000000 0.000000
311
1.000000 0.000000 0.000000
312
1.000000 0.000000 0.000000
313
1.000000 0.000000 0.000000
314
1.000000 0.000000 0.000000
315
1.000000 0.000000 0.000000
316
1.000000 0.000000 0.000000
317
1.000000 0.000000 0.000000
318
1.000000 0.000000 0.000000
319
1.000000 0.000000 0.000000
320
1.000000 0.000000 0.000000
321
1.000000 0.000000 0.000000
322
1.000000 0.000000 0.000000
323
1.000000 0.000000 0.000000
324
1.000000 0.000000 0.000000
325
1.000000 0.000000 0.000000
326
1.000000 0.000000 0.000000
327
1.000000 0.000000 0.000000
328
1.000000 0.000000 0.000000
329
1.000000 0.000000 0.000000
330
1.000000 0.000000 0.000000
331
1.000000 0.000000 0.000000
332
1.000000 0.000000 0.000000
333
1.000000 0.000000 0.000000
334
1.000000 0.000000 0.000000
335
1.000000 0.000000 0.000000
336
1.000000 0.000000 0.000000
337
1.000000 0.000000 0.000000
338
1.000000 0.000000 0.000000
339
1.000000 0.000000 0.000000
340
1.000000 0.000000 0.000000
341
1.000000 0.000000 0.000000
342
1.000000 0.000000 0.000000
343
1.000000 0.000000 0.000000
344
1.000000 0.000000 0.000000
345
1.000000 0.000000 0.000000
346
1.000000 0.000000 0.000000
347
1.000000 0.000000 0.000000
348
1.000000 0.000000 0.000000
349
prtocc : prtvol=0, do not print more k-points.
350
occ3 1.000000 0.000000 0.000000
351
1.000000 0.000000 0.000000
352
1.000000 0.000000 0.000000
353
1.000000 0.000000 0.000000
354
1.000000 0.000000 0.000000
355
1.000000 0.000000 0.000000
356
1.000000 0.000000 0.000000
357
1.000000 0.000000 0.000000
358
1.000000 0.000000 0.000000
359
1.000000 0.000000 0.000000
360
1.000000 0.000000 0.000000
361
1.000000 0.000000 0.000000
362
1.000000 0.000000 0.000000
363
1.000000 0.000000 0.000000
364
1.000000 0.000000 0.000000
365
1.000000 0.000000 0.000000
366
1.000000 0.000000 0.000000
367
1.000000 0.000000 0.000000
368
1.000000 0.000000 0.000000
369
1.000000 0.000000 0.000000
370
1.000000 0.000000 0.000000
371
1.000000 0.000000 0.000000
372
1.000000 0.000000 0.000000
373
1.000000 0.000000 0.000000
374
1.000000 0.000000 0.000000
375
1.000000 0.000000 0.000000
376
1.000000 0.000000 0.000000
377
1.000000 0.000000 0.000000
378
1.000000 0.000000 0.000000
379
1.000000 0.000000 0.000000
380
1.000000 0.000000 0.000000
381
1.000000 0.000000 0.000000
382
1.000000 0.000000 0.000000
383
1.000000 0.000000 0.000000
384
1.000000 0.000000 0.000000
385
1.000000 0.000000 0.000000
386
1.000000 0.000000 0.000000
387
1.000000 0.000000 0.000000
388
1.000000 0.000000 0.000000
389
1.000000 0.000000 0.000000
390
1.000000 0.000000 0.000000
391
1.000000 0.000000 0.000000
392
1.000000 0.000000 0.000000
393
1.000000 0.000000 0.000000
394
1.000000 0.000000 0.000000
395
1.000000 0.000000 0.000000
396
1.000000 0.000000 0.000000
397
1.000000 0.000000 0.000000
398
1.000000 0.000000 0.000000
399
1.000000 0.000000 0.000000
400
prtocc : prtvol=0, do not print more k-points.
401
occ4 1.000000 0.000000 0.000000
402
1.000000 0.000000 0.000000
403
1.000000 0.000000 0.000000
404
1.000000 0.000000 0.000000
405
1.000000 0.000000 0.000000
406
1.000000 0.000000 0.000000
407
1.000000 0.000000 0.000000
408
1.000000 0.000000 0.000000
409
1.000000 0.000000 0.000000
410
1.000000 0.000000 0.000000
411
1.000000 0.000000 0.000000
412
1.000000 0.000000 0.000000
413
1.000000 0.000000 0.000000
414
1.000000 0.000000 0.000000
415
1.000000 0.000000 0.000000
416
1.000000 0.000000 0.000000
417
1.000000 0.000000 0.000000
418
1.000000 0.000000 0.000000
419
1.000000 0.000000 0.000000
420
1.000000 0.000000 0.000000
421
1.000000 0.000000 0.000000
422
1.000000 0.000000 0.000000
423
1.000000 0.000000 0.000000
424
1.000000 0.000000 0.000000
425
1.000000 0.000000 0.000000
426
1.000000 0.000000 0.000000
427
1.000000 0.000000 0.000000
428
1.000000 0.000000 0.000000
429
1.000000 0.000000 0.000000
430
1.000000 0.000000 0.000000
431
1.000000 0.000000 0.000000
432
1.000000 0.000000 0.000000
433
1.000000 0.000000 0.000000
434
1.000000 0.000000 0.000000
435
1.000000 0.000000 0.000000
436
1.000000 0.000000 0.000000
437
1.000000 0.000000 0.000000
438
1.000000 0.000000 0.000000
439
1.000000 0.000000 0.000000
440
1.000000 0.000000 0.000000
441
1.000000 0.000000 0.000000
442
1.000000 0.000000 0.000000
443
1.000000 0.000000 0.000000
444
1.000000 0.000000 0.000000
445
1.000000 0.000000 0.000000
446
1.000000 0.000000 0.000000
447
1.000000 0.000000 0.000000
448
1.000000 0.000000 0.000000
449
1.000000 0.000000 0.000000
450
1.000000 0.000000 0.000000
451
prtocc : prtvol=0, do not print more k-points.
457
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
458
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
459
qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
460
qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
466
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
468
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
469
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
470
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
471
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
472
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
473
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
474
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
475
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
476
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
477
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
478
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
479
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
480
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
481
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
482
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
483
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
484
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
485
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
486
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
487
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
488
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
489
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
490
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
491
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
492
toldfe1 0.00000000E+00 Hartree
493
toldfe2 1.00000000E-10 Hartree
494
toldfe3 1.00000000E-10 Hartree
495
toldfe4 1.00000000E-10 Hartree
496
tolwfr1 1.00000000E-22
497
tolwfr2 0.00000000E+00
498
tolwfr3 0.00000000E+00
499
tolwfr4 0.00000000E+00
500
tsmear 2.00000000E-01 Hartree
502
wtk1 0.12500 0.37500 0.37500 0.12500
503
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
504
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
505
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
506
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
507
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
508
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
509
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
510
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
512
outvar1 : prtvol=0, do not print more k-points.
513
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
514
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
515
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
516
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
517
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
518
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
519
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
520
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
522
outvar1 : prtvol=0, do not print more k-points.
523
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
524
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
525
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
526
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
527
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
528
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
529
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
530
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
532
outvar1 : prtvol=0, do not print more k-points.
535
================================================================================
537
chkinp: Checking input parameters for consistency, jdtset= 1.
539
chkinp: Checking input parameters for consistency, jdtset= 2.
541
chkinp: Checking input parameters for consistency, jdtset= 3.
543
chkinp: Checking input parameters for consistency, jdtset= 4.
545
================================================================================
546
== DATASET 1 ==================================================================
548
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
549
R(1)= 2.6000000 0.0000000 0.0000000 G(1)= 0.3846154 0.0000000 0.0000000
550
R(2)= 0.0000000 2.6000000 0.0000000 G(2)= 0.0000000 0.3846154 0.0000000
551
R(3)= 0.0000000 0.0000000 2.6000000 G(3)= 0.0000000 0.0000000 0.3846154
552
Unit cell volume ucvol= 1.7576000E+01 bohr^3
553
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
555
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
556
ecut(hartree)= 20.000 => boxcut(ratio)= 2.29260
559
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
560
is sufficient for exact treatment of convolution.
561
Such a large boxcut is a waste : you could raise ecut
562
e.g. ecut= 26.280012 Hartrees makes boxcut=2
565
--- Pseudopotential description ------------------------------------------------
566
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/01h.pspgth
567
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/01h.pspgth
568
Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
569
1.00000 1.00000 960508 znucl, zion, pspdat
570
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
572
cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000
573
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
574
rrp= 0.0000000; h1p= 0.0000000
575
- Local part computed in reciprocal space.
578
the projectors are not normalized,
579
so that the KB energies are not consistent with
580
definition in PRB44, 8503 (1991).
581
However, this does not influence the results obtained hereafter.
582
pspatm: epsatm= -0.00480358
583
--- l ekb(1:nproj) -->
584
pspatm: atomic psp has been read and splines computed
586
-4.80358038E-03 ecore*ucvol(ha*bohr**3)
587
--------------------------------------------------------------------------------
589
P newkpt: treating 3 bands with npw= 78 for ikpt= 1
590
P newkpt: treating 3 bands with npw= 73 for ikpt= 2
591
P newkpt: treating 3 bands with npw= 76 for ikpt= 3
592
P newkpt: treating 3 bands with npw= 72 for ikpt= 4
594
setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
596
================================================================================
598
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
599
ETOT 1 -0.55934478064905 -5.593E-01 4.424E-04 1.064E-01 0.000E+00 0.000E+00
600
ETOT 2 -0.55936085213896 -1.607E-05 1.223E-11 1.284E-03 0.000E+00 0.000E+00
601
ETOT 3 -0.55936101111852 -1.590E-07 8.228E-08 2.032E-05 0.000E+00 0.000E+00
602
ETOT 4 -0.55936101382983 -2.711E-09 1.962E-09 1.752E-06 0.000E+00 0.000E+00
603
ETOT 5 -0.55936101443310 -6.033E-10 5.185E-10 5.587E-10 0.000E+00 0.000E+00
604
ETOT 6 -0.55936101443315 -4.963E-14 2.995E-14 3.402E-13 0.000E+00 0.000E+00
605
ETOT 7 -0.55936101443313 2.021E-14 2.718E-17 3.291E-16 0.000E+00 0.000E+00
606
ETOT 8 -0.55936101443316 -2.409E-14 1.607E-20 7.023E-19 0.000E+00 0.000E+00
607
ETOT 9 -0.55936101443314 2.010E-14 3.317E-23 1.084E-18 0.000E+00 0.000E+00
609
At SCF step 9 max residual= 3.32E-23 < tolwfr= 1.00E-22 =>converged.
611
Cartesian components of stress tensor (hartree/bohr^3)
612
sigma(1 1)= -1.23631527E-03 sigma(3 2)= 0.00000000E+00
613
sigma(2 2)= -1.23631527E-03 sigma(3 1)= 0.00000000E+00
614
sigma(3 3)= -1.23631527E-03 sigma(2 1)= 0.00000000E+00
616
================================================================================
618
----iterations are completed or convergence reached----
620
Mean square residual over all n,k,spin= 1.5659E-22; max= 1.6496E-21
621
0.1250 0.1250 0.1250 1 1.64964E-21 kpt; spin; max resid(k); each band:
622
2.54E-23 2.99E-23 1.65E-21
623
0.3750 0.1250 0.1250 1 2.09892E-23 kpt; spin; max resid(k); each band:
624
1.84E-23 1.48E-23 2.10E-23
625
0.3750 0.3750 0.1250 1 1.85305E-23 kpt; spin; max resid(k); each band:
626
1.17E-23 1.85E-23 2.23E-24
627
0.3750 0.3750 0.3750 1 4.47201E-23 kpt; spin; max resid(k); each band:
628
9.74E-24 3.32E-23 4.47E-23
629
reduced coordinates (array xred) for 1 atoms
630
0.000000000000 0.000000000000 0.000000000000
631
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
632
1 0.000000000000 0.000000000000 0.000000000000
634
cartesian coordinates (angstrom) at end:
635
1 0.00000000000000 0.00000000000000 0.00000000000000
637
cartesian forces (hartree/bohr) at end:
638
1 0.00000000000000 0.00000000000000 0.00000000000000
639
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
641
cartesian forces (eV/Angstrom) at end:
642
1 0.00000000000000 0.00000000000000 0.00000000000000
643
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
644
length scales= 2.600000000000 2.600000000000 2.600000000000 bohr
645
= 1.375860748080 1.375860748080 1.375860748080 angstroms
646
prteigrs : about to open file t90o_DS1_EIG
647
Fermi (or HOMO) energy (hartree) = 0.15790 Average Vxc (hartree)= -0.42709
648
Eigenvalues (hartree) for nkpt= 4 k points:
649
kpt# 1, nband= 3, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
650
-0.35199 1.68477 1.95093
651
occupation numbers for kpt# 1
652
1.99969 0.00000 0.00000
653
kpt# 2, nband= 3, wtk= 0.37500, kpt= 0.3750 0.1250 0.1250 (reduced coord)
654
-0.00963 0.78585 2.12271
655
occupation numbers for kpt# 2
656
1.76384 0.00001 0.00000
657
kpt# 3, nband= 3, wtk= 0.37500, kpt= 0.3750 0.3750 0.1250 (reduced coord)
658
0.32546 1.06808 1.22229
659
occupation numbers for kpt# 3
660
0.23609 0.00000 0.00000
661
kpt# 4, nband= 3, wtk= 0.12500, kpt= 0.3750 0.3750 0.3750 (reduced coord)
662
0.65122 1.34872 1.58136
663
occupation numbers for kpt# 4
664
0.00049 0.00000 0.00000
666
,Min el dens= 2.7777E-02 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
667
, next min= 2.8335E-02 el/bohr^3 at reduced coord. 0.5000 0.5000 0.4167
668
,Max el dens= 2.1089E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
669
, next max= 1.9218E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9167
671
--------------------------------------------------------------------------------
672
Components of total free energy (in Hartree) :
674
Kinetic energy = 5.56055478210893E-01
675
Hartree energy = 1.15951394055885E-02
676
XC energy = -3.45686540545043E-01
677
Ewald energy = -5.45634130669355E-01
678
PspCore energy = -2.73303389952049E-04
679
Loc. psp. energy= -1.93412466809236E-01
680
NL psp energy= 0.00000000000000E+00
681
>>>>> Internal E= -5.17355823797105E-01
683
-kT*entropy = -4.20051906360309E-02
684
>>>>>>>>> Etotal= -5.59361014433136E-01
686
Other information on the energy :
687
Total energy(eV)= -1.52209876380501E+01 ; Band energy (Ha)= -6.5499604654E-02
688
--------------------------------------------------------------------------------
690
Cartesian components of stress tensor (hartree/bohr^3)
691
sigma(1 1)= -1.23631527E-03 sigma(3 2)= 0.00000000E+00
692
sigma(2 2)= -1.23631527E-03 sigma(3 1)= 0.00000000E+00
693
sigma(3 3)= -1.23631527E-03 sigma(2 1)= 0.00000000E+00
695
-Cartesian components of stress tensor (GPa) [Pressure= 3.6374E+01 GPa]
696
- sigma(1 1)= -3.63736464E+01 sigma(3 2)= 0.00000000E+00
697
- sigma(2 2)= -3.63736464E+01 sigma(3 1)= 0.00000000E+00
698
- sigma(3 3)= -3.63736464E+01 sigma(2 1)= 0.00000000E+00
700
================================================================================
701
== DATASET 2 ==================================================================
703
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
705
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
706
R(1)= 2.6000000 0.0000000 0.0000000 G(1)= 0.3846154 0.0000000 0.0000000
707
R(2)= 0.0000000 2.6000000 0.0000000 G(2)= 0.0000000 0.3846154 0.0000000
708
R(3)= 0.0000000 0.0000000 2.6000000 G(3)= 0.0000000 0.0000000 0.3846154
709
Unit cell volume ucvol= 1.7576000E+01 bohr^3
710
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
711
setup1 : take into account q-point for computing boxcut.
713
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
714
ecut(hartree)= 20.000 => boxcut(ratio)= 2.29260
717
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
718
is sufficient for exact treatment of convolution.
719
Such a large boxcut is a waste : you could raise ecut
720
e.g. ecut= 26.280012 Hartrees makes boxcut=2
722
--------------------------------------------------------------------------------
724
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
725
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 1 78
726
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 2 73
727
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 3 73
728
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 4 78
729
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 5 73
730
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 6 76
731
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 7 76
732
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 8 73
733
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 9 73
734
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 10 76
735
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 11 76
736
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 12 73
737
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 13 78
738
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 14 73
739
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 15 73
740
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 16 78
741
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 17 73
742
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 18 76
743
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 19 76
744
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 20 73
745
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 21 76
746
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 22 72
747
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 23 72
748
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 24 76
749
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 25 76
750
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 26 72
751
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 27 72
752
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 28 76
753
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 29 73
754
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 30 76
755
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 31 76
756
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 32 73
757
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 33 73
758
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 34 76
759
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 35 76
760
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 36 73
761
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 37 76
762
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 38 72
763
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 39 72
764
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 40 76
765
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 41 76
766
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 42 72
767
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 43 72
768
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 44 76
769
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 45 73
770
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 46 76
771
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 47 76
772
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 48 73
773
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 49 78
774
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 50 73
775
- newkpt : prtvol=0 or 1, do not print more k-points.
778
==> initialize data related to q vector <==
780
The list of irreducible perturbations for this q vector is:
783
================================================================================
785
--------------------------------------------------------------------------------
786
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
787
Perturbation : displacement of atom 1 along direction 2
788
Found 8 symmetries that leave the perturbation invariant.
789
symkpt : the number of k-points, thanks to the symmetries,
792
--------------------------------------------------------------------------------
794
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
795
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 1 78
796
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 2 73
797
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 3 73
798
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 4 76
799
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 5 76
800
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 6 72
802
--------------------------------------------------------------------------------
804
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
805
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 1 78
806
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 2 73
807
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 3 73
808
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 4 76
809
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 5 76
810
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 6 72
812
loper3 : total number of electrons, from k and k+q
813
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
814
Initialisation of the first-order wave-functions :
816
P newkpt: treating 3 bands with npw= 78 for ikpt= 1
817
P newkpt: treating 3 bands with npw= 73 for ikpt= 2
818
P newkpt: treating 3 bands with npw= 73 for ikpt= 3
819
P newkpt: treating 3 bands with npw= 76 for ikpt= 4
820
P newkpt: treating 3 bands with npw= 76 for ikpt= 5
821
P newkpt: treating 3 bands with npw= 72 for ikpt= 6
824
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
825
-ETOT 1 5.56132898055672E-04 -4.392E+00 3.032E-02 1.988E+00
826
ETOT 2 2.92763426834597E-06 -5.532E-04 1.083E-05 1.079E-02
827
ETOT 3 2.18958975395367E-08 -2.906E-06 6.510E-08 8.978E-05
828
ETOT 4 1.82252257729942E-09 -2.007E-08 6.776E-10 5.412E-06
829
ETOT 5 5.86425130677526E-10 -1.236E-09 1.782E-11 2.159E-07
830
ETOT 6 2.02942818106067E-09 1.443E-09 3.863E-11 1.113E-05
831
ETOT 7 1.60923185887896E-09 -4.202E-10 7.721E-12 8.797E-06
832
ETOT 8 5.39881028771561E-10 -1.069E-09 1.534E-11 1.614E-08
833
ETOT 9 5.35067989915206E-10 -4.813E-12 4.654E-14 1.630E-10
834
ETOT 10 5.36387823046880E-10 1.320E-12 3.520E-14 1.884E-08
836
At SCF step 10, etot is converged :
837
for the second time, diff in etot= 1.320E-12 < toldfe= 1.000E-10
838
================================================================================
840
----iterations are completed or convergence reached----
842
Mean square residual over all n,k,spin= -3.3333E-02; max= 3.5199E-14
843
0.1250 0.1250 0.1250 1 1.12133E-14 kpt; spin; max resid(k); each band:
844
9.45E-15 1.12E-14-1.00E-01
845
0.3750 0.1250 0.1250 1 1.16069E-14 kpt; spin; max resid(k); each band:
846
1.16E-14 7.88E-15-1.00E-01
847
0.1250 0.3750 0.1250 1 3.51990E-14 kpt; spin; max resid(k); each band:
848
7.41E-15 3.52E-14-1.00E-01
849
0.3750 0.3750 0.1250 1 1.17905E-14 kpt; spin; max resid(k); each band:
850
1.18E-14 2.55E-15-1.00E-01
851
0.3750 0.1250 0.3750 1 1.76785E-14 kpt; spin; max resid(k); each band:
852
1.77E-14 1.56E-14-1.00E-01
853
0.3750 0.3750 0.3750 1 1.65295E-14 kpt; spin; max resid(k); each band:
854
1.28E-14 1.65E-14-1.00E-01
856
Thirteen components of 2nd-order total energy (hartree) are
857
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
858
kin0= 3.81119233E+00 eigvalue= 1.61239113E-02 local= -6.12416387E-01
859
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
860
loc psp = -8.78422932E+00 Hartree= 3.58323703E-01 xc= -4.00369842E-01
861
note that "loc psp" includes a xc core correction that could be resolved
862
7,8,9: eventually, occupation + non-local contributions
863
edocc= 1.21926200E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
864
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
865
erelax= -4.39211360E+00
866
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
867
fr.local= 4.39211360E+00 fr.nonlo= 0.00000000E+00 Ewald= 0.00000000E+00
868
13,14 Frozen wf xc core corrections (1) and (2)
869
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
871
2DEtotal= 0.5363878230E-09 Ha. Also 2DEtotal= 0.145958552940E-07 eV
872
(2DErelax= -4.3921135969E+00 Ha. 2DEnonrelax= 4.3921135975E+00 Ha)
873
( non-var. 2DEtotal : -1.0618090043E-06 Ha)
875
================================================================================
877
---- first-order wavefunction calculations are completed ----
880
==> Compute Derivative Database <==
882
2nd-order matrix (non-cartesian coordinates, masses not included,
885
dir pert dir pert real part imaginary part
887
1 1 1 1 -0.0000010618 0.0000000000
888
1 1 2 1 0.0000000000 0.0000000000
889
1 1 3 1 0.0000000000 0.0000000000
890
1 1 2 3 0.0000000000 0.0000000000
891
1 1 3 3 0.0000000000 0.0000000000
893
2 1 1 1 0.0000000000 0.0000000000
894
2 1 2 1 -0.0000010618 0.0000000000
895
2 1 3 1 0.0000000000 0.0000000000
896
2 1 1 3 0.0000000000 0.0000000000
897
2 1 3 3 0.0000000000 0.0000000000
899
3 1 1 1 0.0000000000 0.0000000000
900
3 1 2 1 0.0000000000 0.0000000000
901
3 1 3 1 -0.0000010618 0.0000000000
902
3 1 1 3 0.0000000000 0.0000000000
903
3 1 2 3 0.0000000000 0.0000000000
905
1 3 2 1 0.0000000000 0.0000000000
906
1 3 3 1 0.0000000000 0.0000000000
907
1 3 2 3 0.0000000000 0.0000000000
908
1 3 3 3 0.0000000000 0.0000000000
910
2 3 1 1 0.0000000000 0.0000000000
911
2 3 3 1 0.0000000000 0.0000000000
912
2 3 1 3 0.0000000000 0.0000000000
913
2 3 3 3 0.0000000000 0.0000000000
915
3 3 1 1 0.0000000000 0.0000000000
916
3 3 2 1 0.0000000000 0.0000000000
917
3 3 1 3 0.0000000000 0.0000000000
918
3 3 2 3 0.0000000000 0.0000000000
921
Dynamical matrix, in cartesian coordinates,
922
if specified in the inputs, asr has been imposed
924
dir pert dir pert real part imaginary part
926
1 1 1 1 -0.0000001571 0.0000000000
927
1 1 2 1 0.0000000000 0.0000000000
928
1 1 3 1 0.0000000000 0.0000000000
930
2 1 1 1 0.0000000000 0.0000000000
931
2 1 2 1 -0.0000001571 0.0000000000
932
2 1 3 1 0.0000000000 0.0000000000
934
3 1 1 1 0.0000000000 0.0000000000
935
3 1 2 1 0.0000000000 0.0000000000
936
3 1 3 1 -0.0000001571 0.0000000000
938
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
939
Phonon energies in Hartree :
940
-9.245970E-06 -9.245970E-06 -9.245969E-06
941
Phonon frequencies in cm-1 :
942
- -2.029256E+00 -2.029256E+00 -2.029256E+00
944
================================================================================
945
== DATASET 3 ==================================================================
947
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
949
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
950
R(1)= 2.6000000 0.0000000 0.0000000 G(1)= 0.3846154 0.0000000 0.0000000
951
R(2)= 0.0000000 2.6000000 0.0000000 G(2)= 0.0000000 0.3846154 0.0000000
952
R(3)= 0.0000000 0.0000000 2.6000000 G(3)= 0.0000000 0.0000000 0.3846154
953
Unit cell volume ucvol= 1.7576000E+01 bohr^3
954
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
955
setup1 : take into account q-point for computing boxcut.
957
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 12 12 12
958
ecut(hartree)= 20.000 => boxcut(ratio)= 2.10155
959
--------------------------------------------------------------------------------
961
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
962
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 1 78
963
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 2 73
964
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 3 73
965
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 4 78
966
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 5 73
967
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 6 76
968
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 7 76
969
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 8 73
970
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 9 73
971
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 10 76
972
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 11 76
973
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 12 73
974
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 13 78
975
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 14 73
976
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 15 73
977
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 16 78
978
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 17 73
979
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 18 76
980
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 19 76
981
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 20 73
982
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 21 76
983
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 22 72
984
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 23 72
985
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 24 76
986
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 25 76
987
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 26 72
988
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 27 72
989
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 28 76
990
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 29 73
991
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 30 76
992
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 31 76
993
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 32 73
994
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 33 73
995
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 34 76
996
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 35 76
997
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 36 73
998
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 37 76
999
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 38 72
1000
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 39 72
1001
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 40 76
1002
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 41 76
1003
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 42 72
1004
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 43 72
1005
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 44 76
1006
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 45 73
1007
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 46 76
1008
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 47 76
1009
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 48 73
1010
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 49 78
1011
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 50 73
1012
- newkpt : prtvol=0 or 1, do not print more k-points.
1015
==> initialize data related to q vector <==
1017
The list of irreducible perturbations for this q vector is:
1020
================================================================================
1022
--------------------------------------------------------------------------------
1023
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
1024
Perturbation : displacement of atom 1 along direction 2
1025
Found 2 symmetries that leave the perturbation invariant.
1026
symkpt : the number of k-points, thanks to the symmetries,
1029
--------------------------------------------------------------------------------
1031
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
1032
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 1 78
1033
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 2 73
1034
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 3 73
1035
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 4 78
1036
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 5 73
1037
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 6 76
1038
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 7 76
1039
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 8 73
1040
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 9 73
1041
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 10 76
1042
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 11 76
1043
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 12 73
1044
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 13 78
1045
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 14 73
1046
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 15 73
1047
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 16 78
1048
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 17 73
1049
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 18 76
1050
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 19 76
1051
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 20 73
1052
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 21 76
1053
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 22 72
1054
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 23 72
1055
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 24 76
1056
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 25 76
1057
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 26 72
1058
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 27 72
1059
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 28 76
1060
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 29 73
1061
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 30 76
1062
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 31 76
1063
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 32 73
1065
--------------------------------------------------------------------------------
1067
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
1068
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 1 73
1069
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 2 78
1070
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 3 78
1071
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 4 73
1072
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 5 76
1073
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 6 73
1074
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 7 73
1075
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 8 76
1076
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 9 76
1077
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 10 73
1078
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 11 73
1079
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 12 76
1080
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 13 73
1081
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 14 78
1082
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 15 78
1083
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 16 73
1084
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 17 76
1085
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 18 73
1086
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 19 73
1087
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 20 76
1088
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 21 72
1089
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 22 76
1090
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 23 76
1091
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 24 72
1092
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 25 72
1093
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 26 76
1094
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 27 76
1095
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 28 72
1096
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 29 76
1097
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 30 73
1098
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 31 73
1099
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 32 76
1101
loper3 : total number of electrons, from k and k+q
1102
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
1103
Initialisation of the first-order wave-functions :
1105
P newkpt: treating 3 bands with npw= 73 for ikpt= 1
1106
P newkpt: treating 3 bands with npw= 78 for ikpt= 2
1107
P newkpt: treating 3 bands with npw= 78 for ikpt= 3
1108
P newkpt: treating 3 bands with npw= 73 for ikpt= 4
1109
P newkpt: treating 3 bands with npw= 76 for ikpt= 5
1110
P newkpt: treating 3 bands with npw= 73 for ikpt= 6
1111
P newkpt: treating 3 bands with npw= 73 for ikpt= 7
1112
P newkpt: treating 3 bands with npw= 76 for ikpt= 8
1113
P newkpt: treating 3 bands with npw= 76 for ikpt= 9
1114
P newkpt: treating 3 bands with npw= 73 for ikpt= 10
1115
P newkpt: treating 3 bands with npw= 73 for ikpt= 11
1116
P newkpt: treating 3 bands with npw= 76 for ikpt= 12
1117
P newkpt: treating 3 bands with npw= 73 for ikpt= 13
1118
P newkpt: treating 3 bands with npw= 78 for ikpt= 14
1119
P newkpt: treating 3 bands with npw= 78 for ikpt= 15
1120
P newkpt: treating 3 bands with npw= 73 for ikpt= 16
1121
P newkpt: treating 3 bands with npw= 76 for ikpt= 17
1122
P newkpt: treating 3 bands with npw= 73 for ikpt= 18
1123
P newkpt: treating 3 bands with npw= 73 for ikpt= 19
1124
P newkpt: treating 3 bands with npw= 76 for ikpt= 20
1125
P newkpt: treating 3 bands with npw= 72 for ikpt= 21
1126
P newkpt: treating 3 bands with npw= 76 for ikpt= 22
1127
P newkpt: treating 3 bands with npw= 76 for ikpt= 23
1128
P newkpt: treating 3 bands with npw= 72 for ikpt= 24
1129
P newkpt: treating 3 bands with npw= 72 for ikpt= 25
1130
P newkpt: treating 3 bands with npw= 76 for ikpt= 26
1131
P newkpt: treating 3 bands with npw= 76 for ikpt= 27
1132
P newkpt: treating 3 bands with npw= 72 for ikpt= 28
1133
P newkpt: treating 3 bands with npw= 76 for ikpt= 29
1134
P newkpt: treating 3 bands with npw= 73 for ikpt= 30
1135
P newkpt: treating 3 bands with npw= 73 for ikpt= 31
1136
P newkpt: treating 3 bands with npw= 76 for ikpt= 32
1139
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
1140
-ETOT 1 1.85972364883762E-02 -4.122E+00 1.137E-01 2.394E+00
1141
ETOT 2 1.75424508111099E-02 -1.055E-03 6.522E-05 1.598E-02
1142
ETOT 3 1.75341659998498E-02 -8.285E-06 2.417E-07 1.651E-04
1143
ETOT 4 1.75340782881950E-02 -8.771E-08 3.203E-09 4.916E-06
1144
ETOT 5 1.75340771614616E-02 -1.127E-09 2.494E-11 1.008E-07
1145
ETOT 6 1.75340774195671E-02 2.581E-10 1.048E-11 2.115E-06
1146
ETOT 7 1.75340771087660E-02 -3.108E-10 1.039E-11 3.549E-09
1147
ETOT 8 1.75340771074524E-02 -1.314E-12 1.368E-14 2.340E-11
1148
ETOT 9 1.75340771085608E-02 1.108E-12 3.030E-14 9.483E-09
1150
At SCF step 9, etot is converged :
1151
for the second time, diff in etot= 1.108E-12 < toldfe= 1.000E-10
1152
================================================================================
1154
----iterations are completed or convergence reached----
1156
Mean square residual over all n,k,spin= -3.3333E-02; max= 3.0296E-14
1157
0.1250 0.1250 0.1250 1 1.46691E-14 kpt; spin; max resid(k); each band:
1158
3.80E-15 1.47E-14-1.00E-01
1159
0.3750 0.1250 0.1250 1 1.11177E-14 kpt; spin; max resid(k); each band:
1160
8.21E-15 1.11E-14-1.00E-01
1161
-0.3750 0.1250 0.1250 1 1.11177E-14 kpt; spin; max resid(k); each band:
1162
8.21E-15 1.11E-14-1.00E-01
1163
-0.1250 0.1250 0.1250 1 1.46691E-14 kpt; spin; max resid(k); each band:
1164
3.80E-15 1.47E-14-1.00E-01
1165
0.1250 0.3750 0.1250 1 3.02962E-14 kpt; spin; max resid(k); each band:
1166
5.00E-15 3.03E-14-1.00E-01
1167
0.3750 0.3750 0.1250 1 2.01438E-14 kpt; spin; max resid(k); each band:
1168
7.36E-15 2.01E-14-1.00E-01
1169
-0.3750 0.3750 0.1250 1 2.01438E-14 kpt; spin; max resid(k); each band:
1170
7.36E-15 2.01E-14-1.00E-01
1171
-0.1250 0.3750 0.1250 1 3.02962E-14 kpt; spin; max resid(k); each band:
1172
5.00E-15 3.03E-14-1.00E-01
1173
0.1250 -0.3750 0.1250 1 3.02962E-14 kpt; spin; max resid(k); each band:
1174
5.00E-15 3.03E-14-1.00E-01
1175
0.3750 -0.3750 0.1250 1 2.01438E-14 kpt; spin; max resid(k); each band:
1176
7.36E-15 2.01E-14-1.00E-01
1177
-0.3750 -0.3750 0.1250 1 2.01438E-14 kpt; spin; max resid(k); each band:
1178
7.36E-15 2.01E-14-1.00E-01
1179
-0.1250 -0.3750 0.1250 1 3.02962E-14 kpt; spin; max resid(k); each band:
1180
5.00E-15 3.03E-14-1.00E-01
1181
0.1250 -0.1250 0.1250 1 1.46691E-14 kpt; spin; max resid(k); each band:
1182
3.80E-15 1.47E-14-1.00E-01
1183
0.3750 -0.1250 0.1250 1 1.11177E-14 kpt; spin; max resid(k); each band:
1184
8.21E-15 1.11E-14-1.00E-01
1185
-0.3750 -0.1250 0.1250 1 1.11177E-14 kpt; spin; max resid(k); each band:
1186
8.21E-15 1.11E-14-1.00E-01
1187
-0.1250 -0.1250 0.1250 1 1.46691E-14 kpt; spin; max resid(k); each band:
1188
3.80E-15 1.47E-14-1.00E-01
1189
0.1250 0.1250 0.3750 1 1.09151E-14 kpt; spin; max resid(k); each band:
1190
6.93E-15 1.09E-14-1.00E-01
1191
0.3750 0.1250 0.3750 1 1.94309E-14 kpt; spin; max resid(k); each band:
1192
1.13E-14 1.94E-14-1.00E-01
1193
-0.3750 0.1250 0.3750 1 1.94309E-14 kpt; spin; max resid(k); each band:
1194
1.13E-14 1.94E-14-1.00E-01
1195
-0.1250 0.1250 0.3750 1 1.09151E-14 kpt; spin; max resid(k); each band:
1196
6.93E-15 1.09E-14-1.00E-01
1197
0.1250 0.3750 0.3750 1 1.59752E-14 kpt; spin; max resid(k); each band:
1198
6.49E-15 1.60E-14-1.00E-01
1199
0.3750 0.3750 0.3750 1 2.28998E-14 kpt; spin; max resid(k); each band:
1200
1.14E-14 2.29E-14-1.00E-01
1201
-0.3750 0.3750 0.3750 1 2.28998E-14 kpt; spin; max resid(k); each band:
1202
1.14E-14 2.29E-14-1.00E-01
1203
-0.1250 0.3750 0.3750 1 1.59752E-14 kpt; spin; max resid(k); each band:
1204
6.49E-15 1.60E-14-1.00E-01
1205
0.1250 -0.3750 0.3750 1 1.59752E-14 kpt; spin; max resid(k); each band:
1206
6.49E-15 1.60E-14-1.00E-01
1207
0.3750 -0.3750 0.3750 1 2.28998E-14 kpt; spin; max resid(k); each band:
1208
1.14E-14 2.29E-14-1.00E-01
1209
-0.3750 -0.3750 0.3750 1 2.28998E-14 kpt; spin; max resid(k); each band:
1210
1.14E-14 2.29E-14-1.00E-01
1211
-0.1250 -0.3750 0.3750 1 1.59752E-14 kpt; spin; max resid(k); each band:
1212
6.49E-15 1.60E-14-1.00E-01
1213
0.1250 -0.1250 0.3750 1 1.09151E-14 kpt; spin; max resid(k); each band:
1214
6.93E-15 1.09E-14-1.00E-01
1215
0.3750 -0.1250 0.3750 1 1.94309E-14 kpt; spin; max resid(k); each band:
1216
1.13E-14 1.94E-14-1.00E-01
1217
-0.3750 -0.1250 0.3750 1 1.94309E-14 kpt; spin; max resid(k); each band:
1218
1.13E-14 1.94E-14-1.00E-01
1219
-0.1250 -0.1250 0.3750 1 1.09151E-14 kpt; spin; max resid(k); each band:
1220
6.93E-15 1.09E-14-1.00E-01
1222
Thirteen components of 2nd-order total energy (hartree) are
1223
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
1224
kin0= 3.94807037E+00 eigvalue= 2.68887721E-02 local= -6.48951722E-01
1225
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
1226
loc psp = -8.24536849E+00 Hartree= 2.69640989E-01 xc= -3.35216843E-01
1227
note that "loc psp" includes a xc core correction that could be resolved
1228
7,8,9: eventually, occupation + non-local contributions
1229
edocc= 8.62254058E-01 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1230
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
1231
erelax= -4.12268286E+00
1232
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
1233
fr.local= 4.39211360E+00 fr.nonlo= 0.00000000E+00 Ewald= -2.51896659E-01
1234
13,14 Frozen wf xc core corrections (1) and (2)
1235
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
1237
2DEtotal= 0.1753407711E-01 Ha. Also 2DEtotal= 0.477126514054E+00 eV
1238
(2DErelax= -4.1226828609E+00 Ha. 2DEnonrelax= 4.1402169380E+00 Ha)
1239
( non-var. 2DEtotal : 1.7532694433E-02 Ha)
1241
================================================================================
1243
---- first-order wavefunction calculations are completed ----
1246
==> Compute Derivative Database <==
1248
2nd-order matrix (non-cartesian coordinates, masses not included,
1250
j1 j2 matrix element
1251
dir pert dir pert real part imaginary part
1253
1 1 2 1 0.0000000000 0.0000000000
1254
1 1 3 1 0.0000000000 0.0000000000
1256
2 1 1 1 0.0000000000 0.0000000000
1257
2 1 2 1 0.0175326944 0.0000000000
1258
2 1 3 1 0.0000000000 0.0000000000
1260
3 1 1 1 0.0000000000 0.0000000000
1261
3 1 2 1 0.0000000000 0.0000000000
1262
3 1 3 1 0.0175326944 0.0000000000
1265
Dynamical matrix, in cartesian coordinates,
1266
if specified in the inputs, asr has been imposed
1267
j1 j2 matrix element
1268
dir pert dir pert real part imaginary part
1270
1 1 2 1 0.0000000000 0.0000000000
1271
1 1 3 1 0.0000000000 0.0000000000
1273
2 1 1 1 0.0000000000 0.0000000000
1274
2 1 2 1 0.0025935939 0.0000000000
1275
2 1 3 1 0.0000000000 0.0000000000
1277
3 1 1 1 0.0000000000 0.0000000000
1278
3 1 2 1 0.0000000000 0.0000000000
1279
3 1 3 1 0.0025935939 0.0000000000
1281
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
1282
Phonon energies in Hartree :
1283
0.000000E+00 1.188102E-03 1.188102E-03
1284
Phonon frequencies in cm-1 :
1285
- 0.000000E+00 2.607582E+02 2.607582E+02
1287
The dynamical matrix was incomplete : phonon frequencies may be wrong ...
1289
================================================================================
1290
== DATASET 4 ==================================================================
1292
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
1294
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
1295
R(1)= 2.6000000 0.0000000 0.0000000 G(1)= 0.3846154 0.0000000 0.0000000
1296
R(2)= 0.0000000 2.6000000 0.0000000 G(2)= 0.0000000 0.3846154 0.0000000
1297
R(3)= 0.0000000 0.0000000 2.6000000 G(3)= 0.0000000 0.0000000 0.3846154
1298
Unit cell volume ucvol= 1.7576000E+01 bohr^3
1299
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
1300
setup1 : take into account q-point for computing boxcut.
1302
getcut: wavevector= 0.2500 0.0000 0.0000 ngfft= 12 12 12
1303
ecut(hartree)= 20.000 => boxcut(ratio)= 2.19707
1304
--------------------------------------------------------------------------------
1306
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
1307
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 1 78
1308
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 2 73
1309
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 3 73
1310
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 4 78
1311
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 5 73
1312
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 6 76
1313
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 7 76
1314
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 8 73
1315
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 9 73
1316
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 10 76
1317
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 11 76
1318
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 12 73
1319
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 13 78
1320
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 14 73
1321
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 15 73
1322
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 16 78
1323
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 17 73
1324
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 18 76
1325
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 19 76
1326
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 20 73
1327
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 21 76
1328
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 22 72
1329
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 23 72
1330
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 24 76
1331
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 25 76
1332
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 26 72
1333
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 27 72
1334
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 28 76
1335
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 29 73
1336
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 30 76
1337
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 31 76
1338
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 32 73
1339
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 33 73
1340
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 34 76
1341
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 35 76
1342
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 36 73
1343
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 37 76
1344
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 38 72
1345
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 39 72
1346
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 40 76
1347
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 41 76
1348
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 42 72
1349
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 43 72
1350
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 44 76
1351
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 45 73
1352
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 46 76
1353
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 47 76
1354
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 48 73
1355
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 49 78
1356
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 50 73
1357
- newkpt : prtvol=0 or 1, do not print more k-points.
1360
==> initialize data related to q vector <==
1362
The list of irreducible perturbations for this q vector is:
1365
================================================================================
1367
--------------------------------------------------------------------------------
1368
Perturbation wavevector (in red.coord.) 0.250000 0.000000 0.000000
1369
Perturbation : displacement of atom 1 along direction 2
1370
Found 2 symmetries that leave the perturbation invariant.
1371
symkpt : the number of k-points, thanks to the symmetries,
1374
--------------------------------------------------------------------------------
1376
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
1377
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 1 78
1378
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 2 73
1379
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 3 73
1380
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 4 78
1381
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 5 73
1382
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 6 76
1383
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 7 76
1384
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 8 73
1385
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 9 73
1386
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 10 76
1387
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 11 76
1388
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 12 73
1389
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 13 78
1390
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 14 73
1391
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 15 73
1392
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 16 78
1393
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 17 73
1394
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 18 76
1395
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 19 76
1396
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 20 73
1397
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 21 76
1398
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 22 72
1399
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 23 72
1400
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 24 76
1401
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 25 76
1402
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 26 72
1403
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 27 72
1404
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 28 76
1405
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 29 73
1406
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 30 76
1407
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 31 76
1408
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 32 73
1410
--------------------------------------------------------------------------------
1412
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
1413
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 1 73
1414
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 2 73
1415
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 3 78
1416
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 4 78
1417
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 5 76
1418
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 6 76
1419
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 7 73
1420
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 8 73
1421
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 9 76
1422
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 10 76
1423
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 11 73
1424
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 12 73
1425
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 13 73
1426
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 14 73
1427
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 15 78
1428
- newkpt: read input wf with ikpt,npw= 1 78, make ikpt,npw= 16 78
1429
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 17 76
1430
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 18 76
1431
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 19 73
1432
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 20 73
1433
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 21 72
1434
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 22 72
1435
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 23 76
1436
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 24 76
1437
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 25 72
1438
- newkpt: read input wf with ikpt,npw= 4 72, make ikpt,npw= 26 72
1439
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 27 76
1440
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 28 76
1441
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 29 76
1442
- newkpt: read input wf with ikpt,npw= 3 76, make ikpt,npw= 30 76
1443
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 31 73
1444
- newkpt: read input wf with ikpt,npw= 2 73, make ikpt,npw= 32 73
1446
loper3 : total number of electrons, from k and k+q
1447
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
1448
Initialisation of the first-order wave-functions :
1450
P newkpt: treating 3 bands with npw= 73 for ikpt= 1
1451
P newkpt: treating 3 bands with npw= 73 for ikpt= 2
1452
P newkpt: treating 3 bands with npw= 78 for ikpt= 3
1453
P newkpt: treating 3 bands with npw= 78 for ikpt= 4
1454
P newkpt: treating 3 bands with npw= 76 for ikpt= 5
1455
P newkpt: treating 3 bands with npw= 76 for ikpt= 6
1456
P newkpt: treating 3 bands with npw= 73 for ikpt= 7
1457
P newkpt: treating 3 bands with npw= 73 for ikpt= 8
1458
P newkpt: treating 3 bands with npw= 76 for ikpt= 9
1459
P newkpt: treating 3 bands with npw= 76 for ikpt= 10
1460
P newkpt: treating 3 bands with npw= 73 for ikpt= 11
1461
P newkpt: treating 3 bands with npw= 73 for ikpt= 12
1462
P newkpt: treating 3 bands with npw= 73 for ikpt= 13
1463
P newkpt: treating 3 bands with npw= 73 for ikpt= 14
1464
P newkpt: treating 3 bands with npw= 78 for ikpt= 15
1465
P newkpt: treating 3 bands with npw= 78 for ikpt= 16
1466
P newkpt: treating 3 bands with npw= 76 for ikpt= 17
1467
P newkpt: treating 3 bands with npw= 76 for ikpt= 18
1468
P newkpt: treating 3 bands with npw= 73 for ikpt= 19
1469
P newkpt: treating 3 bands with npw= 73 for ikpt= 20
1470
P newkpt: treating 3 bands with npw= 72 for ikpt= 21
1471
P newkpt: treating 3 bands with npw= 72 for ikpt= 22
1472
P newkpt: treating 3 bands with npw= 76 for ikpt= 23
1473
P newkpt: treating 3 bands with npw= 76 for ikpt= 24
1474
P newkpt: treating 3 bands with npw= 72 for ikpt= 25
1475
P newkpt: treating 3 bands with npw= 72 for ikpt= 26
1476
P newkpt: treating 3 bands with npw= 76 for ikpt= 27
1477
P newkpt: treating 3 bands with npw= 76 for ikpt= 28
1478
P newkpt: treating 3 bands with npw= 76 for ikpt= 29
1479
P newkpt: treating 3 bands with npw= 76 for ikpt= 30
1480
P newkpt: treating 3 bands with npw= 73 for ikpt= 31
1481
P newkpt: treating 3 bands with npw= 73 for ikpt= 32
1484
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
1485
-ETOT 1 1.01739927012521E-02 -4.256E+00 1.255E-01 2.128E+00
1486
ETOT 2 9.39031489756048E-03 -7.837E-04 6.346E-05 1.182E-02
1487
ETOT 3 9.38559489320068E-03 -4.720E-06 1.567E-07 9.406E-05
1488
ETOT 4 9.38556104374411E-03 -3.385E-08 2.094E-09 2.400E-05
1489
ETOT 5 9.38555694649978E-03 -4.097E-09 1.369E-10 8.341E-07
1490
ETOT 6 9.38556469523033E-03 7.749E-09 2.774E-10 6.186E-05
1491
ETOT 7 9.38556265880597E-03 -2.036E-09 5.061E-11 5.196E-05
1492
ETOT 8 9.38555661969542E-03 -6.039E-09 1.723E-10 6.047E-08
1493
ETOT 9 9.38555660560980E-03 -1.409E-11 4.186E-13 3.371E-10
1494
ETOT 10 9.38555661465945E-03 9.050E-12 1.780E-13 9.211E-08
1496
At SCF step 10, etot is converged :
1497
for the second time, diff in etot= 9.050E-12 < toldfe= 1.000E-10
1498
================================================================================
1500
----iterations are completed or convergence reached----
1502
Mean square residual over all n,k,spin= -3.3333E-02; max= 1.7804E-13
1503
0.1250 0.1250 0.1250 1 8.41640E-14 kpt; spin; max resid(k); each band:
1504
4.32E-14 8.42E-14-1.00E-01
1505
0.3750 0.1250 0.1250 1 7.31690E-14 kpt; spin; max resid(k); each band:
1506
6.46E-14 7.32E-14-1.00E-01
1507
-0.3750 0.1250 0.1250 1 9.12379E-14 kpt; spin; max resid(k); each band:
1508
7.03E-14 9.12E-14-1.00E-01
1509
-0.1250 0.1250 0.1250 1 1.49661E-13 kpt; spin; max resid(k); each band:
1510
3.92E-14 1.50E-13-1.00E-01
1511
0.1250 0.3750 0.1250 1 1.66923E-13 kpt; spin; max resid(k); each band:
1512
8.79E-14 1.67E-13-1.00E-01
1513
0.3750 0.3750 0.1250 1 1.50766E-13 kpt; spin; max resid(k); each band:
1514
5.68E-14 1.51E-13-1.00E-01
1515
-0.3750 0.3750 0.1250 1 1.65347E-13 kpt; spin; max resid(k); each band:
1516
5.77E-14 1.65E-13-1.00E-01
1517
-0.1250 0.3750 0.1250 1 1.66122E-13 kpt; spin; max resid(k); each band:
1518
3.15E-14 1.66E-13-1.00E-01
1519
0.1250 -0.3750 0.1250 1 1.66923E-13 kpt; spin; max resid(k); each band:
1520
8.79E-14 1.67E-13-1.00E-01
1521
0.3750 -0.3750 0.1250 1 1.50766E-13 kpt; spin; max resid(k); each band:
1522
5.68E-14 1.51E-13-1.00E-01
1523
-0.3750 -0.3750 0.1250 1 1.65347E-13 kpt; spin; max resid(k); each band:
1524
5.77E-14 1.65E-13-1.00E-01
1525
-0.1250 -0.3750 0.1250 1 1.66122E-13 kpt; spin; max resid(k); each band:
1526
3.15E-14 1.66E-13-1.00E-01
1527
0.1250 -0.1250 0.1250 1 8.41640E-14 kpt; spin; max resid(k); each band:
1528
4.32E-14 8.42E-14-1.00E-01
1529
0.3750 -0.1250 0.1250 1 7.31690E-14 kpt; spin; max resid(k); each band:
1530
6.46E-14 7.32E-14-1.00E-01
1531
-0.3750 -0.1250 0.1250 1 9.12379E-14 kpt; spin; max resid(k); each band:
1532
7.03E-14 9.12E-14-1.00E-01
1533
-0.1250 -0.1250 0.1250 1 1.49661E-13 kpt; spin; max resid(k); each band:
1534
3.92E-14 1.50E-13-1.00E-01
1535
0.1250 0.1250 0.3750 1 1.02073E-13 kpt; spin; max resid(k); each band:
1536
6.47E-14 1.02E-13-1.00E-01
1537
0.3750 0.1250 0.3750 1 1.78043E-13 kpt; spin; max resid(k); each band:
1538
9.93E-14 1.78E-13-1.00E-01
1539
-0.3750 0.1250 0.3750 1 1.03964E-13 kpt; spin; max resid(k); each band:
1540
1.04E-13 2.80E-15-1.00E-01
1541
-0.1250 0.1250 0.3750 1 8.85779E-14 kpt; spin; max resid(k); each band:
1542
4.63E-14 8.86E-14-1.00E-01
1543
0.1250 0.3750 0.3750 1 6.46487E-14 kpt; spin; max resid(k); each band:
1544
6.38E-14 6.46E-14-1.00E-01
1545
0.3750 0.3750 0.3750 1 8.43229E-14 kpt; spin; max resid(k); each band:
1546
8.43E-14 6.41E-14-1.00E-01
1547
-0.3750 0.3750 0.3750 1 8.73524E-14 kpt; spin; max resid(k); each band:
1548
8.74E-14 6.85E-14-1.00E-01
1549
-0.1250 0.3750 0.3750 1 4.95875E-14 kpt; spin; max resid(k); each band:
1550
4.96E-14 4.88E-15-1.00E-01
1551
0.1250 -0.3750 0.3750 1 6.46487E-14 kpt; spin; max resid(k); each band:
1552
6.38E-14 6.46E-14-1.00E-01
1553
0.3750 -0.3750 0.3750 1 8.43229E-14 kpt; spin; max resid(k); each band:
1554
8.43E-14 6.41E-14-1.00E-01
1555
-0.3750 -0.3750 0.3750 1 8.73524E-14 kpt; spin; max resid(k); each band:
1556
8.74E-14 6.85E-14-1.00E-01
1557
-0.1250 -0.3750 0.3750 1 4.95875E-14 kpt; spin; max resid(k); each band:
1558
4.96E-14 4.88E-15-1.00E-01
1559
0.1250 -0.1250 0.3750 1 1.02073E-13 kpt; spin; max resid(k); each band:
1560
6.47E-14 1.02E-13-1.00E-01
1561
0.3750 -0.1250 0.3750 1 1.78043E-13 kpt; spin; max resid(k); each band:
1562
9.93E-14 1.78E-13-1.00E-01
1563
-0.3750 -0.1250 0.3750 1 1.03964E-13 kpt; spin; max resid(k); each band:
1564
1.04E-13 2.80E-15-1.00E-01
1565
-0.1250 -0.1250 0.3750 1 8.85779E-14 kpt; spin; max resid(k); each band:
1566
4.63E-14 8.86E-14-1.00E-01
1568
Thirteen components of 2nd-order total energy (hartree) are
1569
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
1570
kin0= 3.87070088E+00 eigvalue= 2.10092165E-02 local= -6.28180267E-01
1571
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
1572
loc psp = -8.51271525E+00 Hartree= 3.13116122E-01 xc= -3.67484485E-01
1573
note that "loc psp" includes a xc core correction that could be resolved
1574
7,8,9: eventually, occupation + non-local contributions
1575
edocc= 1.04720098E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1576
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
1577
erelax= -4.25635281E+00
1578
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
1579
fr.local= 4.39211360E+00 fr.nonlo= 0.00000000E+00 Ewald= -1.26375236E-01
1580
13,14 Frozen wf xc core corrections (1) and (2)
1581
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
1583
2DEtotal= 0.9385556615E-02 Ha. Also 2DEtotal= 0.255393989788E+00 eV
1584
(2DErelax= -4.2563528053E+00 Ha. 2DEnonrelax= 4.2657383619E+00 Ha)
1585
( non-var. 2DEtotal : 9.3807355885E-03 Ha)
1587
================================================================================
1589
---- first-order wavefunction calculations are completed ----
1592
==> Compute Derivative Database <==
1594
2nd-order matrix (non-cartesian coordinates, masses not included,
1596
j1 j2 matrix element
1597
dir pert dir pert real part imaginary part
1599
1 1 2 1 0.0000000000 0.0000000000
1600
1 1 3 1 0.0000000000 0.0000000000
1602
2 1 1 1 0.0000000000 0.0000000000
1603
2 1 2 1 0.0093807356 0.0000000000
1604
2 1 3 1 0.0000000000 0.0000000000
1606
3 1 1 1 0.0000000000 0.0000000000
1607
3 1 2 1 0.0000000000 0.0000000000
1608
3 1 3 1 0.0093807356 0.0000000000
1611
Dynamical matrix, in cartesian coordinates,
1612
if specified in the inputs, asr has been imposed
1613
j1 j2 matrix element
1614
dir pert dir pert real part imaginary part
1616
1 1 2 1 0.0000000000 0.0000000000
1617
1 1 3 1 0.0000000000 0.0000000000
1619
2 1 1 1 0.0000000000 0.0000000000
1620
2 1 2 1 0.0013876828 0.0000000000
1621
2 1 3 1 0.0000000000 0.0000000000
1623
3 1 1 1 0.0000000000 0.0000000000
1624
3 1 2 1 0.0000000000 0.0000000000
1625
3 1 3 1 0.0013876828 0.0000000000
1627
Phonon wavevector (reduced coordinates) : 0.25000 0.00000 0.00000
1628
Phonon energies in Hartree :
1629
0.000000E+00 8.690559E-04 8.690559E-04
1630
Phonon frequencies in cm-1 :
1631
- 0.000000E+00 1.907357E+02 1.907357E+02
1633
The dynamical matrix was incomplete : phonon frequencies may be wrong ...
1635
== END DATASET(S) ==============================================================
1636
================================================================================
1638
-outvars: echo values of variables after computation --------
1639
acell 2.6000000000E+00 2.6000000000E+00 2.6000000000E+00 Bohr
1641
ecut 2.00000000E+01 Hartree
1642
etotal1 -5.5936101443E-01
1643
etotal2 5.3638782305E-10
1644
etotal3 1.7534077109E-02
1645
etotal4 9.3855566147E-03
1646
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1647
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1648
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1649
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1656
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
1657
3.75000000E-01 1.25000000E-01 1.25000000E-01
1658
3.75000000E-01 3.75000000E-01 1.25000000E-01
1659
3.75000000E-01 3.75000000E-01 3.75000000E-01
1660
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
1661
3.75000000E-01 1.25000000E-01 1.25000000E-01
1662
-3.75000000E-01 1.25000000E-01 1.25000000E-01
1663
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1664
1.25000000E-01 3.75000000E-01 1.25000000E-01
1665
3.75000000E-01 3.75000000E-01 1.25000000E-01
1666
-3.75000000E-01 3.75000000E-01 1.25000000E-01
1667
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1668
1.25000000E-01 -3.75000000E-01 1.25000000E-01
1669
3.75000000E-01 -3.75000000E-01 1.25000000E-01
1670
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
1671
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1672
1.25000000E-01 -1.25000000E-01 1.25000000E-01
1673
3.75000000E-01 -1.25000000E-01 1.25000000E-01
1674
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
1675
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1676
1.25000000E-01 1.25000000E-01 3.75000000E-01
1677
3.75000000E-01 1.25000000E-01 3.75000000E-01
1678
-3.75000000E-01 1.25000000E-01 3.75000000E-01
1679
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1680
1.25000000E-01 3.75000000E-01 3.75000000E-01
1681
3.75000000E-01 3.75000000E-01 3.75000000E-01
1682
-3.75000000E-01 3.75000000E-01 3.75000000E-01
1683
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1684
1.25000000E-01 -3.75000000E-01 3.75000000E-01
1685
3.75000000E-01 -3.75000000E-01 3.75000000E-01
1686
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
1687
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1688
1.25000000E-01 -1.25000000E-01 3.75000000E-01
1689
3.75000000E-01 -1.25000000E-01 3.75000000E-01
1690
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
1691
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
1692
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1693
3.75000000E-01 1.25000000E-01 -3.75000000E-01
1694
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
1695
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
1696
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1697
3.75000000E-01 3.75000000E-01 -3.75000000E-01
1698
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
1699
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
1700
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
1701
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
1702
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
1703
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
1704
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
1705
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
1706
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
1707
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
1708
1.25000000E-01 1.25000000E-01 -1.25000000E-01
1709
3.75000000E-01 1.25000000E-01 -1.25000000E-01
1710
outvar1 : prtvol=0, do not print more k-points.
1711
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
1712
3.75000000E-01 1.25000000E-01 1.25000000E-01
1713
-3.75000000E-01 1.25000000E-01 1.25000000E-01
1714
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1715
1.25000000E-01 3.75000000E-01 1.25000000E-01
1716
3.75000000E-01 3.75000000E-01 1.25000000E-01
1717
-3.75000000E-01 3.75000000E-01 1.25000000E-01
1718
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1719
1.25000000E-01 -3.75000000E-01 1.25000000E-01
1720
3.75000000E-01 -3.75000000E-01 1.25000000E-01
1721
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
1722
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1723
1.25000000E-01 -1.25000000E-01 1.25000000E-01
1724
3.75000000E-01 -1.25000000E-01 1.25000000E-01
1725
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
1726
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1727
1.25000000E-01 1.25000000E-01 3.75000000E-01
1728
3.75000000E-01 1.25000000E-01 3.75000000E-01
1729
-3.75000000E-01 1.25000000E-01 3.75000000E-01
1730
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1731
1.25000000E-01 3.75000000E-01 3.75000000E-01
1732
3.75000000E-01 3.75000000E-01 3.75000000E-01
1733
-3.75000000E-01 3.75000000E-01 3.75000000E-01
1734
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1735
1.25000000E-01 -3.75000000E-01 3.75000000E-01
1736
3.75000000E-01 -3.75000000E-01 3.75000000E-01
1737
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
1738
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1739
1.25000000E-01 -1.25000000E-01 3.75000000E-01
1740
3.75000000E-01 -1.25000000E-01 3.75000000E-01
1741
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
1742
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
1743
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1744
3.75000000E-01 1.25000000E-01 -3.75000000E-01
1745
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
1746
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
1747
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1748
3.75000000E-01 3.75000000E-01 -3.75000000E-01
1749
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
1750
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
1751
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
1752
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
1753
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
1754
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
1755
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
1756
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
1757
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
1758
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
1759
1.25000000E-01 1.25000000E-01 -1.25000000E-01
1760
3.75000000E-01 1.25000000E-01 -1.25000000E-01
1761
outvar1 : prtvol=0, do not print more k-points.
1762
kpt4 1.25000000E-01 1.25000000E-01 1.25000000E-01
1763
3.75000000E-01 1.25000000E-01 1.25000000E-01
1764
-3.75000000E-01 1.25000000E-01 1.25000000E-01
1765
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1766
1.25000000E-01 3.75000000E-01 1.25000000E-01
1767
3.75000000E-01 3.75000000E-01 1.25000000E-01
1768
-3.75000000E-01 3.75000000E-01 1.25000000E-01
1769
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1770
1.25000000E-01 -3.75000000E-01 1.25000000E-01
1771
3.75000000E-01 -3.75000000E-01 1.25000000E-01
1772
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
1773
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1774
1.25000000E-01 -1.25000000E-01 1.25000000E-01
1775
3.75000000E-01 -1.25000000E-01 1.25000000E-01
1776
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
1777
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1778
1.25000000E-01 1.25000000E-01 3.75000000E-01
1779
3.75000000E-01 1.25000000E-01 3.75000000E-01
1780
-3.75000000E-01 1.25000000E-01 3.75000000E-01
1781
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1782
1.25000000E-01 3.75000000E-01 3.75000000E-01
1783
3.75000000E-01 3.75000000E-01 3.75000000E-01
1784
-3.75000000E-01 3.75000000E-01 3.75000000E-01
1785
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1786
1.25000000E-01 -3.75000000E-01 3.75000000E-01
1787
3.75000000E-01 -3.75000000E-01 3.75000000E-01
1788
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
1789
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1790
1.25000000E-01 -1.25000000E-01 3.75000000E-01
1791
3.75000000E-01 -1.25000000E-01 3.75000000E-01
1792
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
1793
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
1794
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1795
3.75000000E-01 1.25000000E-01 -3.75000000E-01
1796
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
1797
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
1798
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1799
3.75000000E-01 3.75000000E-01 -3.75000000E-01
1800
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
1801
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
1802
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
1803
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
1804
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
1805
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
1806
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
1807
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
1808
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
1809
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
1810
1.25000000E-01 1.25000000E-01 -1.25000000E-01
1811
3.75000000E-01 1.25000000E-01 -1.25000000E-01
1812
outvar1 : prtvol=0, do not print more k-points.
1813
kptrlen 1.04000000E+01
1818
kptrlatt 4 0 0 0 4 0 0 0 4
1850
occ1 1.999688 0.000000 0.000000
1851
1.763845 0.000009 0.000000
1852
0.236088 0.000000 0.000000
1853
0.000486 0.000000 0.000000
1854
occ2 1.999688 0.000000 0.000000
1855
1.763845 0.000009 0.000000
1856
1.763845 0.000009 0.000000
1857
1.999688 0.000000 0.000000
1858
1.763845 0.000009 0.000000
1859
0.236088 0.000000 0.000000
1860
0.236088 0.000000 0.000000
1861
1.763845 0.000009 0.000000
1862
1.763845 0.000009 0.000000
1863
0.236088 0.000000 0.000000
1864
0.236088 0.000000 0.000000
1865
1.763845 0.000009 0.000000
1866
1.999688 0.000000 0.000000
1867
1.763845 0.000009 0.000000
1868
1.763845 0.000009 0.000000
1869
1.999688 0.000000 0.000000
1870
1.763845 0.000009 0.000000
1871
0.236088 0.000000 0.000000
1872
0.236088 0.000000 0.000000
1873
1.763845 0.000009 0.000000
1874
0.236088 0.000000 0.000000
1875
0.000486 0.000000 0.000000
1876
0.000486 0.000000 0.000000
1877
0.236088 0.000000 0.000000
1878
0.236088 0.000000 0.000000
1879
0.000486 0.000000 0.000000
1880
0.000486 0.000000 0.000000
1881
0.236088 0.000000 0.000000
1882
1.763845 0.000009 0.000000
1883
0.236088 0.000000 0.000000
1884
0.236088 0.000000 0.000000
1885
1.763845 0.000009 0.000000
1886
1.763845 0.000009 0.000000
1887
0.236088 0.000000 0.000000
1888
0.236088 0.000000 0.000000
1889
1.763845 0.000009 0.000000
1890
0.236088 0.000000 0.000000
1891
0.000486 0.000000 0.000000
1892
0.000486 0.000000 0.000000
1893
0.236088 0.000000 0.000000
1894
0.236088 0.000000 0.000000
1895
0.000486 0.000000 0.000000
1896
0.000486 0.000000 0.000000
1897
0.236088 0.000000 0.000000
1898
1.763845 0.000009 0.000000
1899
0.236088 0.000000 0.000000
1900
0.236088 0.000000 0.000000
1901
1.763845 0.000009 0.000000
1902
1.999688 0.000000 0.000000
1903
1.763845 0.000009 0.000000
1904
prtocc : prtvol=0, do not print more k-points.
1905
occ3 1.999688 0.000000 0.000000
1906
1.763845 0.000009 0.000000
1907
1.763845 0.000009 0.000000
1908
1.999688 0.000000 0.000000
1909
1.763845 0.000009 0.000000
1910
0.236088 0.000000 0.000000
1911
0.236088 0.000000 0.000000
1912
1.763845 0.000009 0.000000
1913
1.763845 0.000009 0.000000
1914
0.236088 0.000000 0.000000
1915
0.236088 0.000000 0.000000
1916
1.763845 0.000009 0.000000
1917
1.999688 0.000000 0.000000
1918
1.763845 0.000009 0.000000
1919
1.763845 0.000009 0.000000
1920
1.999688 0.000000 0.000000
1921
1.763845 0.000009 0.000000
1922
0.236088 0.000000 0.000000
1923
0.236088 0.000000 0.000000
1924
1.763845 0.000009 0.000000
1925
0.236088 0.000000 0.000000
1926
0.000486 0.000000 0.000000
1927
0.000486 0.000000 0.000000
1928
0.236088 0.000000 0.000000
1929
0.236088 0.000000 0.000000
1930
0.000486 0.000000 0.000000
1931
0.000486 0.000000 0.000000
1932
0.236088 0.000000 0.000000
1933
1.763845 0.000009 0.000000
1934
0.236088 0.000000 0.000000
1935
0.236088 0.000000 0.000000
1936
1.763845 0.000009 0.000000
1937
1.763845 0.000009 0.000000
1938
0.236088 0.000000 0.000000
1939
0.236088 0.000000 0.000000
1940
1.763845 0.000009 0.000000
1941
0.236088 0.000000 0.000000
1942
0.000486 0.000000 0.000000
1943
0.000486 0.000000 0.000000
1944
0.236088 0.000000 0.000000
1945
0.236088 0.000000 0.000000
1946
0.000486 0.000000 0.000000
1947
0.000486 0.000000 0.000000
1948
0.236088 0.000000 0.000000
1949
1.763845 0.000009 0.000000
1950
0.236088 0.000000 0.000000
1951
0.236088 0.000000 0.000000
1952
1.763845 0.000009 0.000000
1953
1.999688 0.000000 0.000000
1954
1.763845 0.000009 0.000000
1955
prtocc : prtvol=0, do not print more k-points.
1956
occ4 1.999688 0.000000 0.000000
1957
1.763845 0.000009 0.000000
1958
1.763845 0.000009 0.000000
1959
1.999688 0.000000 0.000000
1960
1.763845 0.000009 0.000000
1961
0.236088 0.000000 0.000000
1962
0.236088 0.000000 0.000000
1963
1.763845 0.000009 0.000000
1964
1.763845 0.000009 0.000000
1965
0.236088 0.000000 0.000000
1966
0.236088 0.000000 0.000000
1967
1.763845 0.000009 0.000000
1968
1.999688 0.000000 0.000000
1969
1.763845 0.000009 0.000000
1970
1.763845 0.000009 0.000000
1971
1.999688 0.000000 0.000000
1972
1.763845 0.000009 0.000000
1973
0.236088 0.000000 0.000000
1974
0.236088 0.000000 0.000000
1975
1.763845 0.000009 0.000000
1976
0.236088 0.000000 0.000000
1977
0.000486 0.000000 0.000000
1978
0.000486 0.000000 0.000000
1979
0.236088 0.000000 0.000000
1980
0.236088 0.000000 0.000000
1981
0.000486 0.000000 0.000000
1982
0.000486 0.000000 0.000000
1983
0.236088 0.000000 0.000000
1984
1.763845 0.000009 0.000000
1985
0.236088 0.000000 0.000000
1986
0.236088 0.000000 0.000000
1987
1.763845 0.000009 0.000000
1988
1.763845 0.000009 0.000000
1989
0.236088 0.000000 0.000000
1990
0.236088 0.000000 0.000000
1991
1.763845 0.000009 0.000000
1992
0.236088 0.000000 0.000000
1993
0.000486 0.000000 0.000000
1994
0.000486 0.000000 0.000000
1995
0.236088 0.000000 0.000000
1996
0.236088 0.000000 0.000000
1997
0.000486 0.000000 0.000000
1998
0.000486 0.000000 0.000000
1999
0.236088 0.000000 0.000000
2000
1.763845 0.000009 0.000000
2001
0.236088 0.000000 0.000000
2002
0.236088 0.000000 0.000000
2003
1.763845 0.000009 0.000000
2004
1.999688 0.000000 0.000000
2005
1.763845 0.000009 0.000000
2006
prtocc : prtvol=0, do not print more k-points.
2012
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
2013
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2014
qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
2015
qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
2021
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
2023
strten1 -1.2363152734E-03 -1.2363152734E-03 -1.2363152734E-03
2024
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2025
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2026
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2027
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2028
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2029
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2030
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2031
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
2032
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
2033
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
2034
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
2035
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
2036
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
2037
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
2038
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
2039
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
2040
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
2041
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
2042
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
2043
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
2044
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
2045
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
2046
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
2047
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
2048
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
2049
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
2050
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
2051
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
2052
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
2053
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
2054
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
2055
toldfe1 0.00000000E+00 Hartree
2056
toldfe2 1.00000000E-10 Hartree
2057
toldfe3 1.00000000E-10 Hartree
2058
toldfe4 1.00000000E-10 Hartree
2059
tolwfr1 1.00000000E-22
2060
tolwfr2 0.00000000E+00
2061
tolwfr3 0.00000000E+00
2062
tolwfr4 0.00000000E+00
2063
tsmear 2.00000000E-01 Hartree
2065
wtk1 0.12500 0.37500 0.37500 0.12500
2066
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2067
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2068
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2069
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2070
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2071
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2072
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2073
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2075
outvar1 : prtvol=0, do not print more k-points.
2076
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2077
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2078
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2079
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2080
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2081
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2082
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2083
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2085
outvar1 : prtvol=0, do not print more k-points.
2086
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2087
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2088
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2089
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2090
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2091
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2092
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2093
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
2095
outvar1 : prtvol=0, do not print more k-points.
2098
================================================================================
2100
- Total cpu time (s,m,h): 7.8 0.13 0.002
2101
- Total wall clock time (s,m,h): 7.9 0.13 0.002
2103
- For major independent code sections, cpu and wall times (sec),
2104
- as well as % of the total time and number of calls
2106
- routine cpu % wall % number of calls
2108
- fourwf(pot) 2.640 33.9 2.836 35.8 6975
2109
- invars2 0.840 10.8 0.848 10.7 4
2110
- fourwf(G->r) 0.630 8.1 0.623 7.9 2764
2111
- projbd 0.440 5.6 0.376 4.8 11930
2112
- timing timab 0.390 5.0 0.493 6.2 9
2113
- getghc-other 0.390 5.0 0.217 2.7 -1
2114
- cgwf3-O(npw) 0.390 5.0 0.375 4.7 -1
2115
- vtorho3-kpt loop 0.360 4.6 0.329 4.2 30
2116
- abinit(2) 0.220 2.8 0.222 2.8 1
2117
- inwffil 0.210 2.7 0.226 2.9 13
2118
- vtowfk3(contrib) 0.180 2.3 0.210 2.7 -1
2119
- status 0.160 2.1 0.155 2.0 9960
2120
- nonlop(apply) 0.150 1.9 0.135 1.7 4971
2121
- vtowfk3 (3) 0.100 1.3 0.105 1.3 674
2122
- nonlop(forces) 0.090 1.2 0.083 1.0 2750
2123
- fourwf(den) 0.080 1.0 0.073 0.9 309
2124
- mkrho/= 0.080 1.0 0.073 0.9 24
2125
- vtowfk3 (1) 0.070 0.9 0.096 1.2 668
2126
- fourdp 0.050 0.6 0.070 0.9 214
2127
- symrhg(no FFT) 0.050 0.6 0.047 0.6 42
2128
- kpgsph 0.030 0.4 0.040 0.5 1367
2129
- 45 others 0.140 1.8 0.136 1.7
2131
- subtotal 7.690 98.7 7.768 98.2
2133
================================================================================
2135
Calculation completed.
2136
.Delivered 20 WARNINGs and 18 COMMENTs to log file.
2137
+Overall time at end (sec) : cpu= 7.8 wall= 7.9
added
removed
tests/v2/Refs/t90.out
