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/v3/Input/t76.in
20
- output file -> t76.out
21
- root for input files -> t76i
22
- root for output files -> t76o
25
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
26
================================================================================
27
Values of the parameters that define the memory need for DATASET 1.
28
intxc = 0 ionmov = 0 iscf = 5 ixc = 11
29
lmnmax = 3 lnmax = 3 mband = 5 mffmem = 1
30
P mgfft = 24 mkmem = 2 mpssoang= 3 mpw = 182
31
mqgrid = 3001 natom = 2 nfft = 6144 nkpt = 2
32
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
33
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 4
34
================================================================================
35
P This job should need less than 2.678 Mbytes of memory.
36
Rough estimation (10% accuracy) of disk space for files :
37
WF disk file : 0.030 Mbytes ; DEN or POT disk file : 0.049 Mbytes.
38
================================================================================
41
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
42
================================================================================
43
Values of the parameters that define the memory need for DATASET 2.
44
intxc = 0 ionmov = 0 iscf = -2 ixc = 11
45
lmnmax = 3 lnmax = 3 mband = 5 mffmem = 1
46
P mgfft = 24 mkmem = 2 mpssoang= 3 mpw = 359
47
mqgrid = 3001 natom = 2 nfft = 6144 nkpt = 2
48
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
49
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 4
50
================================================================================
51
P This job should need less than 2.193 Mbytes of memory.
52
Rough estimation (10% accuracy) of disk space for files :
53
WF disk file : 0.057 Mbytes ; DEN or POT disk file : 0.049 Mbytes.
54
================================================================================
57
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
58
================================================================================
59
Values of the parameters that define the memory need for DATASET 3 (RF).
60
intxc = 0 iscf = 3 ixc = 11 lmnmax = 3
61
lnmax = 3 mband = 5 mffmem = 1 mgfft = 24
62
P mkmem = 2 mkqmem = 2 mk1mem = 2 mpssoang= 3
63
mpw = 364 mqgrid = 3001 natom = 2 nfft = 6144
64
nkpt = 2 nloalg = 4 nspden = 1 nspinor = 1
65
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
67
================================================================================
68
P This job should need less than 3.412 Mbytes of memory.
69
Rough estimation (10% accuracy) of disk space for files :
70
WF disk file : 0.058 Mbytes ; DEN or POT disk file : 0.049 Mbytes.
71
================================================================================
74
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
75
================================================================================
76
Values of the parameters that define the memory need for DATASET 4.
77
intxc = 0 ionmov = 0 iscf = 5 ixc = 11
78
lmnmax = 3 lnmax = 3 mband = 10 mffmem = 1
79
P mgfft = 48 mkmem = 1 mpssoang= 3 mpw = 362
80
mqgrid = 3001 natom = 4 nfft = 12288 nkpt = 1
81
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
82
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 4
83
================================================================================
84
P This job should need less than 4.186 Mbytes of memory.
85
Rough estimation (10% accuracy) of disk space for files :
86
WF disk file : 0.057 Mbytes ; DEN or POT disk file : 0.096 Mbytes.
87
================================================================================
90
DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
91
================================================================================
92
Values of the parameters that define the memory need for DATASET 5.
93
intxc = 0 ionmov = 0 iscf = 5 ixc = 11
94
lmnmax = 3 lnmax = 3 mband = 10 mffmem = 1
95
P mgfft = 48 mkmem = 1 mpssoang= 3 mpw = 362
96
mqgrid = 3001 natom = 4 nfft = 12288 nkpt = 1
97
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
98
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 4
99
================================================================================
100
P This job should need less than 4.186 Mbytes of memory.
101
Rough estimation (10% accuracy) of disk space for files :
102
WF disk file : 0.057 Mbytes ; DEN or POT disk file : 0.096 Mbytes.
103
================================================================================
105
-outvars: echo values of preprocessed input variables --------
106
acell1 1.1000000000E+01 1.1000000000E+01 1.6000000000E+01 Bohr
107
acell2 1.1000000000E+01 1.1000000000E+01 1.6000000000E+01 Bohr
108
acell3 1.1000000000E+01 1.1000000000E+01 1.6000000000E+01 Bohr
109
acell4 1.1000000000E+01 1.1000000000E+01 3.2000000000E+01 Bohr
110
acell5 1.1000000000E+01 1.1000000000E+01 3.2000000000E+01 Bohr
112
diemac 1.00000000E+00
113
diemix1 3.33333333E-01
114
diemix2 3.33333333E-01
115
diemix3 3.50000000E-01
116
diemix4 3.33333333E-01
117
diemix5 3.33333333E-01
118
ecut 2.50000000E+00 Hartree
146
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
147
0.00000000E+00 0.00000000E+00 5.00000000E-01
148
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
149
0.00000000E+00 0.00000000E+00 5.00000000E-01
150
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
151
0.00000000E+00 0.00000000E+00 5.00000000E-01
152
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
153
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
202
occ1 2.000000 2.000000 2.000000 0.000000 0.000000
203
2.000000 2.000000 2.000000 0.000000 0.000000
204
occ3 2.000000 2.000000 2.000000 0.000000 0.000000
205
2.000000 2.000000 2.000000 0.000000 0.000000
206
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
207
0.000000 0.000000 0.000000 0.000000
208
occ5 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
209
0.000000 0.000000 0.000000 0.000000
216
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
217
qpt2 0.00000000E+00 0.00000000E+00 5.00000000E-01
218
qpt3 0.00000000E+00 0.00000000E+00 5.00000000E-01
219
qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
220
qpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
237
toldfe1 0.00000000E+00 Hartree
238
toldfe2 0.00000000E+00 Hartree
239
toldfe3 1.00000000E-10 Hartree
240
toldfe4 0.00000000E+00 Hartree
241
toldfe5 0.00000000E+00 Hartree
242
tolvrs1 1.00000000E-20
243
tolvrs2 0.00000000E+00
244
tolvrs3 0.00000000E+00
245
tolvrs4 1.00000000E-20
246
tolvrs5 1.00000000E-20
247
tolwfr1 0.00000000E+00
248
tolwfr2 1.00000000E-26
249
tolwfr3 0.00000000E+00
250
tolwfr4 0.00000000E+00
251
tolwfr5 0.00000000E+00
252
tsmear 8.00000000E-02 Hartree
263
xangst1 0.0000000000E+00 0.0000000000E+00 -1.5240303671E+00
264
0.0000000000E+00 0.0000000000E+00 1.5240303671E+00
265
xangst2 0.0000000000E+00 0.0000000000E+00 -1.5240303671E+00
266
0.0000000000E+00 0.0000000000E+00 1.5240303671E+00
267
xangst3 0.0000000000E+00 0.0000000000E+00 -1.5240303671E+00
268
0.0000000000E+00 0.0000000000E+00 1.5240303671E+00
269
xangst4 0.0000000000E+00 0.0000000000E+00 -1.5240303671E+00
270
0.0000000000E+00 0.0000000000E+00 1.5240303671E+00
271
0.0000000000E+00 0.0000000000E+00 6.9428050057E+00
272
0.0000000000E+00 0.0000000000E+00 9.9908657399E+00
273
xangst5 0.0000000000E+00 0.0000000000E+00 -1.5240303671E+00
274
5.8209493188E-04 0.0000000000E+00 1.5240303671E+00
275
0.0000000000E+00 0.0000000000E+00 6.9428050057E+00
276
-5.8209493188E-04 0.0000000000E+00 9.9908657399E+00
277
xcart1 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
278
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
279
xcart2 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
280
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
281
xcart3 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
282
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
283
xcart4 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
284
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
285
0.0000000000E+00 0.0000000000E+00 1.3120000000E+01
286
0.0000000000E+00 0.0000000000E+00 1.8880000000E+01
287
xcart5 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
288
1.1000000000E-03 0.0000000000E+00 2.8800000000E+00
289
0.0000000000E+00 0.0000000000E+00 1.3120000000E+01
290
-1.1000000000E-03 0.0000000000E+00 1.8880000000E+01
291
xred1 0.0000000000E+00 0.0000000000E+00 -1.8000000000E-01
292
0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
293
xred2 0.0000000000E+00 0.0000000000E+00 -1.8000000000E-01
294
0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
295
xred3 0.0000000000E+00 0.0000000000E+00 -1.8000000000E-01
296
0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
297
xred4 0.0000000000E+00 0.0000000000E+00 -9.0000000000E-02
298
0.0000000000E+00 0.0000000000E+00 9.0000000000E-02
299
0.0000000000E+00 0.0000000000E+00 4.1000000000E-01
300
0.0000000000E+00 0.0000000000E+00 5.9000000000E-01
301
xred5 0.0000000000E+00 0.0000000000E+00 -9.0000000000E-02
302
1.0000000000E-04 0.0000000000E+00 9.0000000000E-02
303
0.0000000000E+00 0.0000000000E+00 4.1000000000E-01
304
-1.0000000000E-04 0.0000000000E+00 5.9000000000E-01
307
================================================================================
309
chkinp: Checking input parameters for consistency, jdtset= 1.
311
chkinp: Checking input parameters for consistency, jdtset= 2.
313
chkinp: Checking input parameters for consistency, jdtset= 3.
315
chkinp: Checking input parameters for consistency, jdtset= 4.
317
chkinp: Checking input parameters for consistency, jdtset= 5.
319
================================================================================
320
== DATASET 1 ==================================================================
322
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
323
R(1)= 11.0000000 0.0000000 0.0000000 G(1)= 0.0909091 0.0000000 0.0000000
324
R(2)= 0.0000000 11.0000000 0.0000000 G(2)= 0.0000000 0.0909091 0.0000000
325
R(3)= 0.0000000 0.0000000 16.0000000 G(3)= 0.0000000 0.0000000 0.0625000
326
Unit cell volume ucvol= 1.9360000E+03 bohr^3
327
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
329
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 24
330
ecut(hartree)= 2.500 => boxcut(ratio)= 2.04358
332
--- Pseudopotential description ------------------------------------------------
333
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/13al.981214.fhi
334
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/13al.981214.fhi
335
Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
336
13.00000 3.00000 981214 znucl, zion, pspdat
337
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
338
No XC core correction.
339
1.024700 amesh (Hamman grid)
340
pspatm: epsatm= 1.36305739
341
--- l ekb(1:nproj) -->
344
pspatm: atomic psp has been read and splines computed
346
1.63566886E+01 ecore*ucvol(ha*bohr**3)
347
--------------------------------------------------------------------------------
349
P newkpt: treating 5 bands with npw= 180 for ikpt= 1
350
P newkpt: treating 5 bands with npw= 182 for ikpt= 2
352
setup2: Arith. and geom. avg. npw (full set) are 361.500 361.491
354
================================================================================
356
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
357
ETOT 1 -3.9771737087033 -3.977E+00 5.042E-04 9.323E-01 1.031E-02 1.031E-02
358
ETOT 2 -3.9784982996278 -1.325E-03 3.964E-08 4.289E-01 6.694E-04 1.098E-02
359
ETOT 3 -3.9787933038960 -2.950E-04 6.817E-06 9.618E-02 1.722E-04 1.081E-02
360
ETOT 4 -3.9788277279756 -3.442E-05 1.732E-07 4.327E-02 3.010E-05 1.084E-02
361
ETOT 5 -3.9788350093575 -7.281E-06 5.141E-08 1.740E-02 3.239E-05 1.081E-02
362
ETOT 6 -3.9788389118323 -3.902E-06 9.568E-08 7.105E-03 2.870E-06 1.081E-02
363
ETOT 7 -3.9788411924591 -2.281E-06 2.485E-08 2.055E-03 1.857E-05 1.079E-02
364
ETOT 8 -3.9788417411751 -5.487E-07 1.940E-09 2.083E-04 1.052E-05 1.078E-02
365
ETOT 9 -3.9788417628677 -2.169E-08 2.118E-10 6.272E-05 2.232E-06 1.078E-02
366
ETOT 10 -3.9788417651226 -2.255E-09 4.679E-11 1.130E-05 1.228E-06 1.078E-02
367
ETOT 11 -3.9788417656166 -4.940E-10 6.223E-12 1.405E-05 8.995E-08 1.078E-02
368
ETOT 12 -3.9788417660542 -4.376E-10 3.869E-12 4.553E-06 3.713E-07 1.078E-02
369
ETOT 13 -3.9788417662482 -1.940E-10 8.714E-13 4.013E-08 4.396E-07 1.078E-02
370
ETOT 14 -3.9788417662525 -4.388E-12 2.084E-14 3.658E-09 8.278E-08 1.078E-02
371
ETOT 15 -3.9788417662531 -5.196E-13 4.349E-14 1.344E-09 5.650E-09 1.078E-02
372
ETOT 16 -3.9788417662539 -8.709E-13 8.590E-15 1.901E-09 9.167E-09 1.078E-02
373
ETOT 17 -3.9788417662541 -1.603E-13 1.768E-15 6.366E-10 1.711E-09 1.078E-02
374
ETOT 18 -3.9788417662541 -4.885E-14 2.063E-16 8.926E-11 7.504E-09 1.078E-02
375
ETOT 19 -3.9788417662541 1.776E-15 1.237E-17 3.986E-11 1.058E-09 1.078E-02
376
ETOT 20 -3.9788417662542 -4.885E-15 1.539E-17 1.265E-11 3.789E-10 1.078E-02
377
ETOT 21 -3.9788417662541 2.665E-15 7.993E-18 7.818E-13 8.050E-10 1.078E-02
378
ETOT 22 -3.9788417662542 -2.220E-15 1.713E-18 1.407E-13 1.739E-10 1.078E-02
379
ETOT 23 -3.9788417662541 7.994E-15 9.064E-20 4.724E-14 4.915E-11 1.078E-02
380
ETOT 24 -3.9788417662541 -5.329E-15 1.047E-20 4.981E-15 4.670E-11 1.078E-02
381
ETOT 25 -3.9788417662542 -1.776E-15 2.295E-21 7.229E-16 1.290E-11 1.078E-02
382
ETOT 26 -3.9788417662542 -1.776E-15 4.780E-22 2.304E-16 1.928E-12 1.078E-02
383
ETOT 27 -3.9788417662541 6.217E-15 6.092E-23 2.994E-17 2.890E-12 1.078E-02
384
ETOT 28 -3.9788417662542 -5.329E-15 7.894E-24 1.818E-17 2.566E-13 1.078E-02
385
ETOT 29 -3.9788417662542 8.882E-16 2.455E-23 6.017E-18 5.931E-13 1.078E-02
386
ETOT 30 -3.9788417662541 2.665E-15 7.121E-24 3.296E-19 2.515E-13 1.078E-02
387
ETOT 31 -3.9788417662542 -5.329E-15 8.399E-26 2.138E-19 1.543E-13 1.078E-02
388
ETOT 32 -3.9788417662542 8.882E-16 1.275E-25 6.971E-20 1.328E-14 1.078E-02
389
ETOT 33 -3.9788417662542 -7.105E-15 3.328E-27 7.298E-20 5.733E-15 1.078E-02
390
ETOT 34 -3.9788417662542 6.217E-15 7.858E-26 2.398E-20 1.571E-14 1.078E-02
391
ETOT 35 -3.9788417662542 1.332E-15 1.467E-26 5.278E-21 1.116E-15 1.078E-02
393
At SCF step 35 vres2 = 5.28E-21 < tolvrs= 1.00E-20 =>converged.
395
Cartesian components of stress tensor (hartree/bohr^3)
396
sigma(1 1)= 5.40846259E-05 sigma(3 2)= 0.00000000E+00
397
sigma(2 2)= 5.40846259E-05 sigma(3 1)= 0.00000000E+00
398
sigma(3 3)= 7.35023950E-05 sigma(2 1)= 0.00000000E+00
400
================================================================================
402
----iterations are completed or convergence reached----
404
Mean square residual over all n,k,spin= 8.0907E-27; max= 1.4672E-26
405
0.0000 0.0000 0.0000 1 1.46719E-26 kpt; spin; max resid(k); each band:
406
1.20E-26 1.47E-26 2.44E-27 4.68E-27 5.79E-27
407
0.0000 0.0000 0.5000 1 1.45981E-26 kpt; spin; max resid(k); each band:
408
1.15E-26 1.46E-26 3.80E-27 5.38E-27 6.03E-27
409
reduced coordinates (array xred) for 2 atoms
410
0.000000000000 0.000000000000 -0.180000000000
411
0.000000000000 0.000000000000 0.180000000000
412
rms dE/dt= 9.9566E-02; max dE/dt= 1.7245E-01; dE/dt below (all hartree)
413
1 0.000000000000 0.000000000000 -0.172453317929
414
2 0.000000000000 0.000000000000 0.172453317929
416
cartesian coordinates (angstrom) at end:
417
1 0.00000000000000 0.00000000000000 -1.52403036710400
418
2 0.00000000000000 0.00000000000000 1.52403036710400
420
cartesian forces (hartree/bohr) at end:
421
1 -0.00000000000001 0.00000000000000 0.01077833237053
422
2 0.00000000000001 0.00000000000000 -0.01077833237053
423
frms,max,avg= 6.2228731E-03 1.0778332E-02 0.000E+00 0.000E+00 0.000E+00 h/b
425
cartesian forces (eV/Angstrom) at end:
426
1 -0.00000000000037 0.00000000000011 0.55424409898526
427
2 0.00000000000037 -0.00000000000011 -0.55424409898526
428
frms,max,avg= 3.1999298E-01 5.5424410E-01 0.000E+00 0.000E+00 0.000E+00 e/A
429
length scales= 11.000000000000 11.000000000000 16.000000000000 bohr
430
= 5.820949318800 5.820949318800 8.466835372800 angstroms
431
prteigrs : about to open file t76o_DS1_EIG
432
Fermi (or HOMO) energy (hartree) = -0.07528 Average Vxc (hartree)= -0.12699
433
Eigenvalues (hartree) for nkpt= 2 k points:
434
kpt# 1, nband= 5, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
435
-0.25895 -0.19149 -0.08958 -0.05645 -0.05645
436
occupation numbers for kpt# 1
437
2.01329 2.12146 1.15301 0.47986 0.47986
438
kpt# 2, nband= 5, wtk= 0.50000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
439
-0.25729 -0.19782 -0.06967 -0.05478 -0.05478
440
occupation numbers for kpt# 2
441
2.01436 2.10861 0.72504 0.45224 0.45224
443
,Min el dens= 2.2791E-05 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
444
, next min= 2.6852E-05 el/bohr^3 at reduced coord. 0.5000 0.5000 0.0833
445
,Max el dens= 2.9898E-02 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9583
446
, next max= 2.9898E-02 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0417
448
--------------------------------------------------------------------------------
449
Components of total free energy (in Hartree) :
451
Kinetic energy = 1.15784490333043E+00
452
Hartree energy = 9.88072733037567E-01
453
XC energy = -1.23823271670349E+00
454
Ewald energy = -2.26231457505637E+00
455
PspCore energy = 8.44870280674617E-03
456
Loc. psp. energy= -3.67102451672931E+00
457
NL psp energy= 1.07742163351361E+00
458
>>>>> Internal E= -3.93978383580082E+00
460
-kT*entropy = -3.90579304533335E-02
461
>>>>>>>>> Etotal= -3.97884176625415E+00
463
Other information on the energy :
464
Total energy(eV)= -1.08269793166201E+02 ; Band energy (Ha)= -1.0602434424E+00
465
--------------------------------------------------------------------------------
467
Cartesian components of stress tensor (hartree/bohr^3)
468
sigma(1 1)= 5.40846259E-05 sigma(3 2)= 0.00000000E+00
469
sigma(2 2)= 5.40846259E-05 sigma(3 1)= 0.00000000E+00
470
sigma(3 3)= 7.35023950E-05 sigma(2 1)= 0.00000000E+00
472
-Cartesian components of stress tensor (GPa) [Pressure= -1.7817E+00 GPa]
473
- sigma(1 1)= 1.59122442E+00 sigma(3 2)= 0.00000000E+00
474
- sigma(2 2)= 1.59122442E+00 sigma(3 1)= 0.00000000E+00
475
- sigma(3 3)= 2.16251484E+00 sigma(2 1)= 0.00000000E+00
477
================================================================================
478
== DATASET 2 ==================================================================
480
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
482
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
484
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
485
R(1)= 11.0000000 0.0000000 0.0000000 G(1)= 0.0909091 0.0000000 0.0000000
486
R(2)= 0.0000000 11.0000000 0.0000000 G(2)= 0.0000000 0.0909091 0.0000000
487
R(3)= 0.0000000 0.0000000 16.0000000 G(3)= 0.0000000 0.0000000 0.0625000
488
Unit cell volume ucvol= 1.9360000E+03 bohr^3
489
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
491
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 24
492
ecut(hartree)= 2.500 => boxcut(ratio)= 2.04358
493
--------------------------------------------------------------------------------
495
-inwffil : will read wavefunctions from disk file t76o_DS1_WFK
496
- newkpt: read input wf with ikpt,npw= 2 182, make ikpt,npw= 1 182
497
- newkpt: read input wf with ikpt,npw= 1 180, make ikpt,npw= 2 359
500
================================================================================
501
prteigrs : about to open file t76o_DS2_EIG
502
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.50000), residuals and eigenvalues=
503
6.13E-27 9.89E-27 6.33E-27 5.37E-27 7.33E-27
504
-2.5729E-01 -1.9782E-01 -6.9675E-02 -5.4776E-02 -5.4776E-02
505
Non-SCF case, kpt 2 ( 0.00000 0.00000 1.00000), residuals and eigenvalues=
506
6.75E-27 9.21E-27 6.29E-27 5.17E-27 9.68E-27
507
-2.5895E-01 -1.9149E-01 -8.9578E-02 -5.6453E-02 -5.6453E-02
508
================================================================================
510
----iterations are completed or convergence reached----
512
Mean square residual over all n,k,spin= 7.2164E-27; max= 9.8887E-27
513
0.0000 0.0000 0.5000 1 9.88867E-27 kpt; spin; max resid(k); each band:
514
6.13E-27 9.89E-27 6.33E-27 5.37E-27 7.33E-27
515
0.0000 0.0000 1.0000 1 9.68165E-27 kpt; spin; max resid(k); each band:
516
6.75E-27 9.21E-27 6.29E-27 5.17E-27 9.68E-27
517
reduced coordinates (array xred) for 2 atoms
518
0.000000000000 0.000000000000 -0.180000000000
519
0.000000000000 0.000000000000 0.180000000000
521
cartesian coordinates (angstrom) at end:
522
1 0.00000000000000 0.00000000000000 -1.52403036710400
523
2 0.00000000000000 0.00000000000000 1.52403036710400
524
length scales= 11.000000000000 11.000000000000 16.000000000000 bohr
525
= 5.820949318800 5.820949318800 8.466835372800 angstroms
526
prteigrs : about to open file t76o_DS2_EIG
527
Eigenvalues (hartree) for nkpt= 2 k points:
528
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
529
-0.25729 -0.19782 -0.06967 -0.05478 -0.05478
530
kpt# 2, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 1.0000 (reduced coord)
531
-0.25895 -0.19149 -0.08958 -0.05645 -0.05645
533
,Min el dens= 2.2791E-05 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
534
, next min= 2.6852E-05 el/bohr^3 at reduced coord. 0.5000 0.5000 0.0833
535
,Max el dens= 2.9898E-02 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9583
536
, next max= 2.9898E-02 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0417
538
================================================================================
539
== DATASET 3 ==================================================================
541
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
543
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 2.
545
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
546
R(1)= 11.0000000 0.0000000 0.0000000 G(1)= 0.0909091 0.0000000 0.0000000
547
R(2)= 0.0000000 11.0000000 0.0000000 G(2)= 0.0000000 0.0909091 0.0000000
548
R(3)= 0.0000000 0.0000000 16.0000000 G(3)= 0.0000000 0.0000000 0.0625000
549
Unit cell volume ucvol= 1.9360000E+03 bohr^3
550
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
551
setup1 : take into account q-point for computing boxcut.
553
getcut: wavevector= 0.0000 0.0000 0.5000 ngfft= 16 16 24
554
ecut(hartree)= 2.500 => boxcut(ratio)= 2.01963
555
--------------------------------------------------------------------------------
557
-inwffil : will read wavefunctions from disk file t76o_DS1_WFK
558
- newkpt: read input wf with ikpt,npw= 1 180, make ikpt,npw= 1 359
559
- newkpt: read input wf with ikpt,npw= 2 182, make ikpt,npw= 2 364
562
==> initialize data related to q vector <==
564
The list of irreducible perturbations for this q vector is:
567
================================================================================
569
--------------------------------------------------------------------------------
570
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
571
Perturbation : displacement of atom 2 along direction 1
572
The set of symmetries contains only one element for this perturbation.
573
symkpt : not enough symmetry to change the number of k points.
575
--------------------------------------------------------------------------------
577
-inwffil : will read wavefunctions from disk file t76o_DS1_WFK
578
- newkpt: read input wf with ikpt,npw= 1 180, make ikpt,npw= 1 359
579
- newkpt: read input wf with ikpt,npw= 2 182, make ikpt,npw= 2 364
581
--------------------------------------------------------------------------------
583
-inwffil : will read wavefunctions from disk file t76o_DS2_WFQ
584
- newkpt: read input wf with ikpt,npw= 1 182, make ikpt,npw= 1 364
585
- newkpt: read input wf with ikpt,npw= 2 359, make ikpt,npw= 2 359
587
loper3 : total number of electrons, from k and k+q
588
fully or partially occupied states are 6.000000E+00 and 6.000000E+00.
589
Initialisation of the first-order wave-functions :
591
P newkpt: treating 5 bands with npw= 364 for ikpt= 1
592
P newkpt: treating 5 bands with npw= 359 for ikpt= 2
595
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
596
-ETOT 1 18.150859715746 -1.723E+01 4.250E-02 1.846E+03
597
ETOT 2 2.1012490991910 -1.605E+01 2.896E-03 2.055E+02
598
ETOT 3 0.42614491254070 -1.675E+00 1.130E-03 1.339E+01
599
ETOT 4 0.41561823089755 -1.053E-02 9.974E-06 5.428E+00
600
ETOT 5 0.41126266171812 -4.356E-03 2.868E-06 1.058E-01
601
ETOT 6 0.41061607739465 -6.466E-04 3.351E-07 1.628E-02
602
ETOT 7 0.41050899960325 -1.071E-04 8.323E-08 2.677E-03
603
ETOT 8 0.41050741254898 -1.587E-06 7.379E-10 1.156E-03
604
ETOT 9 0.41050709633597 -3.162E-07 4.830E-10 8.347E-05
605
ETOT 10 0.41050691342300 -1.829E-07 7.322E-11 2.768E-05
608
nstep= 10 was not enough SCF cycles to converge;
609
maximum energy difference= 1.829E-07 exceeds toldfe= 1.000E-10
611
================================================================================
613
----iterations are completed or convergence reached----
615
Mean square residual over all n,k,spin= 2.3445E-11; max= 7.3220E-11
616
0.0000 0.0000 0.0000 1 3.60263E-11 kpt; spin; max resid(k); each band:
617
2.79E-11 6.63E-12 3.60E-11 1.69E-11 1.78E-11
618
0.0000 0.0000 0.5000 1 7.32203E-11 kpt; spin; max resid(k); each band:
619
1.93E-11 5.52E-12 7.32E-11 2.16E-11 9.54E-12
621
Thirteen components of 2nd-order total energy (hartree) are
622
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
623
kin0= 3.36687344E+01 eigvalue= 7.20149817E+00 local= -2.38761165E+01
624
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
625
loc psp = -7.20631882E+01 Hartree= 1.65036438E+01 xc= -8.52126624E+00
626
note that "loc psp" includes a xc core correction that could be resolved
627
7,8,9: eventually, occupation + non-local contributions
628
edocc= 3.23703730E+00 enl0= 6.75579934E+00 enl1= 2.12623046E+00
629
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
630
erelax= -3.49676276E+01
631
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
632
fr.local= 3.95664144E+01 fr.nonlo= -2.62973569E-01 Ewald= -3.92530630E+00
633
13,14 Frozen wf xc core corrections (1) and (2)
634
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
636
2DEtotal= 0.4105069134E+00 Ha. Also 2DEtotal= 0.111704614611E+02 eV
637
(2DErelax= -3.4967627585E+01 Ha. 2DEnonrelax= 3.5378134498E+01 Ha)
638
( non-var. 2DEtotal : 4.0965561620E-01 Ha)
640
================================================================================
642
---- first-order wavefunction calculations are completed ----
645
==> Compute Derivative Database <==
647
2nd-order matrix (non-cartesian coordinates, masses not included,
650
dir pert dir pert real part imaginary part
652
1 1 1 2 -0.4086361540 0.0000000000
654
2 1 1 2 0.0000000191 0.0000000000
656
3 1 1 2 0.0000437024 -0.0000000143
658
1 2 1 1 -0.4086361540 0.0000000000
659
1 2 2 1 0.0000000191 0.0000000000
660
1 2 3 1 0.0000437024 0.0000000143
661
1 2 1 2 0.4096556162 0.0000000000
662
1 2 2 2 -0.0000000150 0.0000000000
663
1 2 3 2 -0.0000436972 -0.0000000143
665
2 2 1 2 -0.0000000150 0.0000000000
667
3 2 1 2 -0.0000436972 0.0000000143
670
Dynamical matrix, in cartesian coordinates,
671
if specified in the inputs, asr has been imposed
673
dir pert dir pert real part imaginary part
675
1 1 1 2 -0.0033771583 0.0000000000
677
2 1 1 2 0.0000000002 0.0000000000
679
3 1 1 2 0.0000002483 -0.0000000001
681
1 2 1 1 -0.0033771583 0.0000000000
682
1 2 2 1 0.0000000002 0.0000000000
683
1 2 3 1 0.0000002483 0.0000000001
684
1 2 1 2 0.0033855836 0.0000000000
685
1 2 2 2 -0.0000000001 0.0000000000
686
1 2 3 2 -0.0000002483 -0.0000000001
688
2 2 1 2 -0.0000000001 0.0000000000
690
3 2 1 2 -0.0000002483 0.0000000001
692
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
693
Phonon energies in Hartree :
694
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
696
Phonon frequencies in cm-1 :
697
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
700
The dynamical matrix was incomplete : phonon frequencies may be wrong ...
702
================================================================================
703
== DATASET 4 ==================================================================
705
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
706
R(1)= 11.0000000 0.0000000 0.0000000 G(1)= 0.0909091 0.0000000 0.0000000
707
R(2)= 0.0000000 11.0000000 0.0000000 G(2)= 0.0000000 0.0909091 0.0000000
708
R(3)= 0.0000000 0.0000000 32.0000000 G(3)= 0.0000000 0.0000000 0.0312500
709
Unit cell volume ucvol= 3.8720000E+03 bohr^3
710
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
712
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 48
713
ecut(hartree)= 2.500 => boxcut(ratio)= 2.04358
714
6.54267545E+01 ecore*ucvol(ha*bohr**3)
715
--------------------------------------------------------------------------------
717
P newkpt: treating 10 bands with npw= 362 for ikpt= 1
719
setup2: Arith. and geom. avg. npw (full set) are 723.000 723.000
721
================================================================================
723
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
724
ETOT 1 -7.9525829817552 -7.953E+00 7.092E-04 2.388E+00 1.058E-02 1.058E-02
725
ETOT 2 -7.9549468783904 -2.364E-03 8.976E-08 4.523E+00 1.956E-03 1.254E-02
726
ETOT 3 -7.9559831607699 -1.036E-03 2.899E-06 2.097E+00 8.193E-04 1.173E-02
727
ETOT 4 -7.9560096488899 -2.649E-05 2.033E-07 1.858E+00 2.384E-04 1.149E-02
728
ETOT 5 -7.9560184849068 -8.836E-06 1.429E-08 1.900E+00 6.476E-05 1.153E-02
729
ETOT 6 -7.9564539301142 -4.354E-04 7.355E-06 2.049E+00 1.755E-03 1.202E-02
730
ETOT 7 -7.9574917634096 -1.038E-03 5.768E-06 3.629E-01 1.000E-03 1.117E-02
731
ETOT 8 -7.9565254557936 9.663E-04 3.449E-06 2.200E+00 2.123E-03 1.243E-02
732
ETOT 9 -7.9576424201562 -1.117E-03 1.771E-06 1.027E-01 1.852E-03 1.107E-02
733
ETOT 10 -7.9576655812992 -2.316E-05 4.886E-08 4.905E-02 2.459E-04 1.089E-02
734
ETOT 11 -7.9576414790630 2.410E-05 2.233E-07 8.280E-02 3.520E-04 1.107E-02
735
ETOT 12 -7.9576787377049 -3.726E-05 1.184E-07 1.264E-02 3.488E-04 1.088E-02
736
ETOT 13 -7.9576804276244 -1.690E-06 4.264E-09 9.313E-03 6.835E-05 1.085E-02
737
ETOT 14 -7.9576769959935 3.432E-06 1.813E-08 1.413E-02 1.650E-04 1.091E-02
738
ETOT 15 -7.9576833358897 -6.340E-06 1.118E-08 7.014E-04 1.317E-04 1.079E-02
739
ETOT 16 -7.9576832055301 1.304E-07 2.479E-09 7.124E-04 3.136E-05 1.080E-02
740
ETOT 17 -7.9576834988540 -2.933E-07 1.138E-09 2.019E-04 2.918E-05 1.079E-02
741
ETOT 18 -7.9576835109903 -1.214E-08 3.862E-11 1.564E-04 4.342E-06 1.079E-02
742
ETOT 19 -7.9576834280569 8.293E-08 3.425E-10 2.444E-04 2.045E-05 1.080E-02
743
ETOT 20 -7.9576835315458 -1.035E-07 2.081E-10 2.457E-05 1.706E-05 1.078E-02
744
ETOT 21 -7.9576835317374 -1.916E-10 4.250E-13 1.660E-05 7.110E-07 1.078E-02
745
ETOT 22 -7.9576835311221 6.153E-10 6.903E-12 9.687E-06 2.467E-06 1.078E-02
746
ETOT 23 -7.9576835320763 -9.542E-10 5.169E-12 3.167E-06 2.640E-06 1.078E-02
747
ETOT 24 -7.9576835323888 -3.125E-10 6.517E-13 2.634E-06 8.417E-07 1.078E-02
748
ETOT 25 -7.9576835323921 -3.270E-12 4.069E-13 1.425E-06 6.289E-07 1.078E-02
749
ETOT 26 -7.9576835324709 -7.881E-11 2.557E-13 3.701E-07 5.461E-07 1.078E-02
750
ETOT 27 -7.9576835324857 -1.476E-11 1.875E-13 1.939E-07 2.409E-07 1.078E-02
751
ETOT 28 -7.9576835324969 -1.126E-11 4.820E-14 3.974E-08 1.262E-07 1.078E-02
752
ETOT 29 -7.9576835324828 1.416E-11 1.209E-13 6.415E-08 3.465E-07 1.078E-02
753
ETOT 30 -7.9576835325040 -2.122E-11 6.433E-14 7.337E-09 3.142E-07 1.078E-02
754
ETOT 31 -7.9576835325066 -2.645E-12 5.508E-15 3.928E-09 7.958E-08 1.078E-02
755
ETOT 32 -7.9576835325072 -6.093E-13 7.582E-15 3.436E-09 5.458E-08 1.078E-02
756
ETOT 33 -7.9576835325079 -6.732E-13 3.327E-15 1.998E-09 6.523E-08 1.078E-02
757
ETOT 34 -7.9576835325082 -2.593E-13 6.572E-16 2.347E-09 2.400E-08 1.078E-02
758
ETOT 35 -7.9576835325082 -1.688E-14 1.128E-16 1.287E-09 7.764E-09 1.078E-02
759
ETOT 36 -7.9576835325082 -4.441E-15 1.308E-16 5.178E-10 1.338E-08 1.078E-02
760
ETOT 37 -7.9576835325082 -3.642E-14 5.893E-17 3.453E-10 6.245E-09 1.078E-02
761
ETOT 38 -7.9576835325082 7.994E-15 9.920E-18 1.917E-10 3.109E-09 1.078E-02
762
ETOT 39 -7.9576835325082 1.421E-14 3.066E-18 1.946E-10 1.646E-09 1.078E-02
763
ETOT 40 -7.9576835325082 -1.421E-14 7.947E-18 1.107E-10 3.268E-09 1.078E-02
765
Cartesian components of stress tensor (hartree/bohr^3)
766
sigma(1 1)= 5.40846205E-05 sigma(3 2)= -1.31685452E-14
767
sigma(2 2)= 5.40846211E-05 sigma(3 1)= -4.66090845E-14
768
sigma(3 3)= 7.35023904E-05 sigma(2 1)= -6.19938647E-14
772
nstep= 40 was not enough SCF cycles to converge;
773
potential residual= 1.107E-10 exceeds tolvrs= 1.000E-20
775
================================================================================
777
----iterations are completed or convergence reached----
779
Mean square residual over all n,k,spin= 6.2808E-18; max= 7.9467E-18
780
0.0000 0.0000 0.0000 1 7.94670E-18 kpt; spin; max resid(k); each band:
781
7.95E-18 7.94E-18 6.64E-18 6.34E-18 7.01E-18 6.67E-18 4.87E-18 5.30E-18
783
reduced coordinates (array xred) for 4 atoms
784
0.000000000000 0.000000000000 -0.090000000000
785
0.000000000000 0.000000000000 0.090000000000
786
0.000000000000 0.000000000000 0.410000000000
787
0.000000000000 0.000000000000 0.590000000000
788
rms dE/dt= 1.9913E-01; max dE/dt= 3.4491E-01; dE/dt below (all hartree)
789
1 -0.000000000043 0.000000000063 -0.344906607011
790
2 -0.000000000078 -0.000000000009 0.344906594352
791
3 -0.000000000696 -0.000000000399 -0.344906703397
792
4 -0.000000000009 -0.000000000372 0.344906714493
794
cartesian coordinates (angstrom) at end:
795
1 0.00000000000000 0.00000000000000 -1.52403036710400
796
2 0.00000000000000 0.00000000000000 1.52403036710400
797
3 0.00000000000000 0.00000000000000 6.94280500569600
798
4 0.00000000000000 0.00000000000000 9.99086573990400
800
cartesian forces (hartree/bohr) at end:
801
1 -0.00000000001484 -0.00000000002202 0.01077833145688
802
2 -0.00000000001170 -0.00000000001543 -0.01077833108571
803
3 0.00000000004450 0.00000000001995 0.01077833446894
804
4 -0.00000000001796 0.00000000001750 -0.01077833484010
805
frms,max,avg= 6.2228734E-03 1.0778335E-02 1.879E-11 1.629E-11 1.221E-11 h/b
807
cartesian forces (eV/Angstrom) at end:
808
1 -0.00000000076314 -0.00000000113211 0.55424405200310
809
2 -0.00000000060174 -0.00000000079333 -0.55424403291719
810
3 0.00000000228827 0.00000000102566 0.55424420688947
811
4 -0.00000000092340 0.00000000089978 -0.55424422597539
812
frms,max,avg= 3.1999300E-01 5.5424423E-01 9.663E-10 8.376E-10 6.277E-10 e/A
813
length scales= 11.000000000000 11.000000000000 32.000000000000 bohr
814
= 5.820949318800 5.820949318800 16.933670745600 angstroms
815
prteigrs : about to open file t76o_DS4_EIG
816
Fermi (or HOMO) energy (hartree) = -0.07528 Average Vxc (hartree)= -0.12699
817
Eigenvalues (hartree) for nkpt= 1 k points:
818
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
819
-0.25895 -0.25729 -0.19782 -0.19149 -0.08958 -0.06967 -0.05645 -0.05645
821
occupation numbers for kpt# 1
822
2.01329 2.01436 2.10861 2.12146 1.15301 0.72504 0.47986 0.47986
825
,Min el dens= 2.2791E-05 el/bohr^3 at reduced coord. 0.5000 0.5000 0.2500
826
, next min= 2.2791E-05 el/bohr^3 at reduced coord. 0.5000 0.5000 0.7500
827
,Max el dens= 2.9898E-02 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0208
828
, next max= 2.9898E-02 el/bohr^3 at reduced coord. 0.0000 0.0000 0.4792
830
--------------------------------------------------------------------------------
831
Components of total free energy (in Hartree) :
833
Kinetic energy = 2.31568980868842E+00
834
Hartree energy = 1.97614547332351E+00
835
XC energy = -2.47646543512888E+00
836
Ewald energy = -4.52462915011266E+00
837
PspCore energy = 1.68974056134923E-02
838
Loc. psp. energy= -7.34204907405940E+00
839
NL psp energy= 2.15484330028339E+00
840
>>>>> Internal E= -7.87956767139213E+00
842
-kT*entropy = -7.81158611160880E-02
843
>>>>>>>>> Etotal= -7.95768353250822E+00
845
Other information on the energy :
846
Total energy(eV)= -2.16539586332399E+02 ; Band energy (Ha)= -2.1204868591E+00
847
--------------------------------------------------------------------------------
849
Cartesian components of stress tensor (hartree/bohr^3)
850
sigma(1 1)= 5.40846205E-05 sigma(3 2)= -1.31685452E-14
851
sigma(2 2)= 5.40846211E-05 sigma(3 1)= -4.66090845E-14
852
sigma(3 3)= 7.35023904E-05 sigma(2 1)= -6.19938647E-14
854
-Cartesian components of stress tensor (GPa) [Pressure= -1.7817E+00 GPa]
855
- sigma(1 1)= 1.59122426E+00 sigma(3 2)= -3.87431925E-10
856
- sigma(2 2)= 1.59122428E+00 sigma(3 1)= -1.37128643E-09
857
- sigma(3 3)= 2.16251470E+00 sigma(2 1)= -1.82392223E-09
859
================================================================================
860
== DATASET 5 ==================================================================
862
mkfilename : getwfk/=0, take file _WFK from output of DATASET 4.
864
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
865
R(1)= 11.0000000 0.0000000 0.0000000 G(1)= 0.0909091 0.0000000 0.0000000
866
R(2)= 0.0000000 11.0000000 0.0000000 G(2)= 0.0000000 0.0909091 0.0000000
867
R(3)= 0.0000000 0.0000000 32.0000000 G(3)= 0.0000000 0.0000000 0.0312500
868
Unit cell volume ucvol= 3.8720000E+03 bohr^3
869
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
871
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 48
872
ecut(hartree)= 2.500 => boxcut(ratio)= 2.04358
873
--------------------------------------------------------------------------------
875
-inwffil : will read wavefunctions from disk file t76o_DS4_WFK
876
P newkpt: treating 10 bands with npw= 362 for ikpt= 1
878
setup2: Arith. and geom. avg. npw (full set) are 723.000 723.000
880
================================================================================
882
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
883
ETOT 1 -7.9576833475007 -7.958E+00 1.164E-12 3.595E-05 1.078E-02 1.078E-02
884
ETOT 2 -7.9576835082431 -1.607E-07 5.895E-14 4.528E-06 2.758E-06 1.078E-02
885
ETOT 3 -7.9576835276900 -1.945E-08 2.006E-10 5.880E-07 1.567E-06 1.078E-02
886
ETOT 4 -7.9576835281386 -4.486E-10 2.004E-12 4.315E-07 5.685E-07 1.078E-02
887
ETOT 5 -7.9576835271810 9.576E-10 3.687E-12 2.318E-06 1.963E-06 1.078E-02
888
ETOT 6 -7.9576835282670 -1.086E-09 2.042E-12 2.133E-07 1.467E-06 1.078E-02
889
ETOT 7 -7.9576835283142 -4.727E-11 5.132E-14 1.539E-07 1.404E-07 1.078E-02
890
ETOT 8 -7.9576835283922 -7.796E-11 2.961E-13 1.818E-08 1.676E-07 1.078E-02
891
ETOT 9 -7.9576835284012 -9.063E-12 3.708E-14 3.431E-09 4.082E-08 1.078E-02
892
ETOT 10 -7.9576835284012 1.776E-14 2.101E-14 3.507E-09 9.631E-08 1.078E-02
893
ETOT 11 -7.9576835284030 -1.745E-12 5.488E-15 2.915E-10 5.056E-08 1.078E-02
894
ETOT 12 -7.9576835284029 5.684E-14 1.194E-15 4.889E-10 3.643E-08 1.078E-02
895
ETOT 13 -7.9576835284031 -1.803E-13 3.869E-16 1.057E-10 2.020E-08 1.078E-02
896
ETOT 14 -7.9576835284031 -3.197E-14 1.240E-16 7.185E-11 5.247E-09 1.078E-02
897
ETOT 15 -7.9576835284032 -4.619E-14 3.532E-16 1.521E-11 5.462E-09 1.078E-02
898
ETOT 16 -7.9576835284032 7.994E-15 9.065E-19 1.343E-11 5.376E-10 1.078E-02
899
ETOT 17 -7.9576835284032 -9.770E-15 6.480E-18 1.036E-11 2.775E-09 1.078E-02
900
ETOT 18 -7.9576835284032 0.000E+00 6.221E-18 2.474E-12 2.963E-09 1.078E-02
901
ETOT 19 -7.9576835284032 9.770E-15 1.212E-18 4.635E-13 1.116E-09 1.078E-02
902
ETOT 20 -7.9576835284032 -1.155E-14 5.673E-19 2.715E-13 2.586E-10 1.078E-02
903
ETOT 21 -7.9576835284032 -7.105E-15 1.143E-19 8.009E-14 4.479E-10 1.078E-02
904
ETOT 22 -7.9576835284032 2.665E-15 3.483E-20 5.610E-14 1.366E-10 1.078E-02
905
ETOT 23 -7.9576835284032 -6.217E-15 8.651E-21 4.224E-14 1.082E-10 1.078E-02
906
ETOT 24 -7.9576835284032 1.243E-14 1.096E-19 6.031E-14 3.482E-10 1.078E-02
907
ETOT 25 -7.9576835284032 -1.066E-14 8.291E-20 2.496E-15 2.373E-10 1.078E-02
908
ETOT 26 -7.9576835284032 5.329E-15 1.356E-21 1.431E-15 2.714E-11 1.078E-02
909
ETOT 27 -7.9576835284032 1.332E-14 7.638E-22 8.796E-16 1.359E-11 1.078E-02
910
ETOT 28 -7.9576835284032 -2.576E-14 3.887E-22 6.230E-16 1.467E-11 1.078E-02
911
ETOT 29 -7.9576835284032 2.576E-14 3.346E-24 6.421E-16 8.865E-13 1.078E-02
912
ETOT 30 -7.9576835284032 -1.155E-14 3.878E-22 5.080E-16 1.983E-11 1.078E-02
913
ETOT 31 -7.9576835284032 1.066E-14 4.504E-22 1.968E-16 1.187E-11 1.078E-02
914
ETOT 32 -7.9576835284032 -1.954E-14 1.318E-22 1.255E-16 8.236E-12 1.078E-02
915
ETOT 33 -7.9576835284032 1.243E-14 4.120E-23 4.539E-17 4.496E-12 1.078E-02
916
ETOT 34 -7.9576835284032 -3.553E-15 1.862E-23 3.283E-18 4.461E-12 1.078E-02
917
ETOT 35 -7.9576835284032 -8.882E-15 6.039E-24 1.884E-18 4.151E-13 1.078E-02
918
ETOT 36 -7.9576835284032 2.753E-14 1.505E-24 7.348E-19 1.097E-12 1.078E-02
919
ETOT 37 -7.9576835284032 -2.753E-14 4.313E-25 2.538E-19 6.860E-13 1.078E-02
920
ETOT 38 -7.9576835284032 2.665E-15 1.795E-25 1.799E-19 3.286E-13 1.078E-02
921
ETOT 39 -7.9576835284032 1.865E-14 5.380E-25 4.873E-20 2.942E-13 1.078E-02
922
ETOT 40 -7.9576835284032 -1.243E-14 7.642E-26 2.654E-20 1.151E-13 1.078E-02
924
Cartesian components of stress tensor (hartree/bohr^3)
925
sigma(1 1)= 5.40846268E-05 sigma(3 2)= 0.00000000E+00
926
sigma(2 2)= 5.40846260E-05 sigma(3 1)= 0.00000000E+00
927
sigma(3 3)= 7.35023956E-05 sigma(2 1)= 0.00000000E+00
931
nstep= 40 was not enough SCF cycles to converge;
932
potential residual= 2.654E-20 exceeds tolvrs= 1.000E-20
934
================================================================================
936
----iterations are completed or convergence reached----
938
Mean square residual over all n,k,spin= 3.4853E-26; max= 7.6424E-26
939
0.0000 0.0000 0.0000 1 7.64242E-26 kpt; spin; max resid(k); each band:
940
3.55E-26 3.31E-26 7.64E-26 7.26E-26 4.27E-26 4.13E-26 8.57E-27 1.66E-26
942
reduced coordinates (array xred) for 4 atoms
943
0.000000000000 0.000000000000 -0.090000000000
944
0.000100000000 0.000000000000 0.090000000000
945
0.000000000000 0.000000000000 0.410000000000
946
-0.000100000000 0.000000000000 0.590000000000
947
rms dE/dt= 1.9913E-01; max dE/dt= 3.4491E-01; dE/dt below (all hartree)
948
1 -0.000040914149 0.000000000000 -0.344906643426
949
2 0.000041050699 0.000000000000 0.344906643241
950
3 0.000040914149 0.000000000000 -0.344906643423
951
4 -0.000041050699 0.000000000000 0.344906643243
953
cartesian coordinates (angstrom) at end:
954
1 0.00000000000000 0.00000000000000 -1.52403036710400
955
2 0.00058209493188 0.00000000000000 1.52403036710400
956
3 0.00000000000000 0.00000000000000 6.94280500569600
957
4 -0.00058209493188 0.00000000000000 9.99086573990400
959
cartesian forces (hartree/bohr) at end:
960
1 0.00000371946807 0.00000000000000 0.01077833260420
961
2 -0.00000373188175 0.00000000000000 -0.01077833260413
962
3 -0.00000371946807 0.00000000000000 0.01077833260412
963
4 0.00000373188175 0.00000000000000 -0.01077833260419
964
frms,max,avg= 6.2228736E-03 1.0778333E-02 0.000E+00 0.000E+00 2.858E-12 h/b
966
cartesian forces (eV/Angstrom) at end:
967
1 0.00019126272596 0.00000000000000 0.55424411100065
968
2 -0.00019190106283 0.00000000000000 -0.55424411099728
969
3 -0.00019126272597 0.00000000000000 0.55424411099698
970
4 0.00019190106283 0.00000000000001 -0.55424411100035
971
frms,max,avg= 3.1999301E-01 5.5424411E-01 0.000E+00 0.000E+00 1.470E-10 e/A
972
length scales= 11.000000000000 11.000000000000 32.000000000000 bohr
973
= 5.820949318800 5.820949318800 16.933670745600 angstroms
974
prteigrs : about to open file t76o_DS5_EIG
975
Fermi (or HOMO) energy (hartree) = -0.07528 Average Vxc (hartree)= -0.12699
976
Eigenvalues (hartree) for nkpt= 1 k points:
977
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
978
-0.25895 -0.25729 -0.19782 -0.19149 -0.08958 -0.06967 -0.05645 -0.05645
980
occupation numbers for kpt# 1
981
2.01329 2.01436 2.10861 2.12146 1.15301 0.72504 0.47986 0.47986
984
,Min el dens= 2.2791E-05 el/bohr^3 at reduced coord. 0.5000 0.5000 0.2500
985
, next min= 2.2791E-05 el/bohr^3 at reduced coord. 0.5000 0.5000 0.7500
986
,Max el dens= 2.9898E-02 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9792
987
, next max= 2.9898E-02 el/bohr^3 at reduced coord. 0.0000 0.0000 0.4792
989
--------------------------------------------------------------------------------
990
Components of total free energy (in Hartree) :
992
Kinetic energy = 2.31568979838445E+00
993
Hartree energy = 1.97614543074149E+00
994
XC energy = -2.47646542740079E+00
995
Ewald energy = -4.52462918936574E+00
996
PspCore energy = 1.68974056134923E-02
997
Loc. psp. energy= -7.34204895198184E+00
998
NL psp energy= 2.15484326717795E+00
999
>>>>> Internal E= -7.87956766683100E+00
1001
-kT*entropy = -7.81158615721769E-02
1002
>>>>>>>>> Etotal= -7.95768352840318E+00
1004
Other information on the energy :
1005
Total energy(eV)= -2.16539586220696E+02 ; Band energy (Ha)= -2.1204868742E+00
1006
--------------------------------------------------------------------------------
1008
Cartesian components of stress tensor (hartree/bohr^3)
1009
sigma(1 1)= 5.40846268E-05 sigma(3 2)= 0.00000000E+00
1010
sigma(2 2)= 5.40846260E-05 sigma(3 1)= 0.00000000E+00
1011
sigma(3 3)= 7.35023956E-05 sigma(2 1)= 0.00000000E+00
1013
-Cartesian components of stress tensor (GPa) [Pressure= -1.7817E+00 GPa]
1014
- sigma(1 1)= 1.59122445E+00 sigma(3 2)= 0.00000000E+00
1015
- sigma(2 2)= 1.59122443E+00 sigma(3 1)= 0.00000000E+00
1016
- sigma(3 3)= 2.16251486E+00 sigma(2 1)= 0.00000000E+00
1018
== END DATASET(S) ==============================================================
1019
================================================================================
1021
-outvars: echo values of variables after computation --------
1022
acell1 1.1000000000E+01 1.1000000000E+01 1.6000000000E+01 Bohr
1023
acell2 1.1000000000E+01 1.1000000000E+01 1.6000000000E+01 Bohr
1024
acell3 1.1000000000E+01 1.1000000000E+01 1.6000000000E+01 Bohr
1025
acell4 1.1000000000E+01 1.1000000000E+01 3.2000000000E+01 Bohr
1026
acell5 1.1000000000E+01 1.1000000000E+01 3.2000000000E+01 Bohr
1028
diemac 1.00000000E+00
1029
diemix1 3.33333333E-01
1030
diemix2 3.33333333E-01
1031
diemix3 3.50000000E-01
1032
diemix4 3.33333333E-01
1033
diemix5 3.33333333E-01
1034
ecut 2.50000000E+00 Hartree
1035
etotal1 -3.9788417663E+00
1036
etotal3 4.1050691342E-01
1037
etotal4 -7.9576835325E+00
1038
etotal5 -7.9576835284E+00
1039
fcart1 -7.2519080023E-15 2.1619834345E-15 1.0778332371E-02
1040
7.2519080023E-15 -2.1619834345E-15 -1.0778332371E-02
1041
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1042
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1043
fcart4 -1.4840644689E-11 -2.2015987865E-11 1.0778331457E-02
1044
-1.1702014921E-11 -1.5427737983E-11 -1.0778331086E-02
1045
4.4499851715E-11 1.9945824736E-11 1.0778334469E-02
1046
-1.7957192105E-11 1.7497901113E-11 -1.0778334840E-02
1047
fcart5 3.7194680724E-06 -4.6936284065E-17 1.0778332604E-02
1048
-3.7318817488E-06 -2.8223042693E-17 -1.0778332604E-02
1049
-3.7194680725E-06 -7.9303527585E-17 1.0778332604E-02
1050
3.7318817490E-06 1.5446285434E-16 -1.0778332604E-02
1078
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
1079
0.00000000E+00 0.00000000E+00 5.00000000E-01
1080
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
1081
0.00000000E+00 0.00000000E+00 5.00000000E-01
1082
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
1083
0.00000000E+00 0.00000000E+00 5.00000000E-01
1084
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
1085
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
1134
occ1 2.013286 2.121463 1.153013 0.479865 0.479865
1135
2.014362 2.108614 0.725043 0.452244 0.452244
1136
occ3 2.013286 2.121463 1.153013 0.479865 0.479865
1137
2.014362 2.108614 0.725043 0.452244 0.452244
1138
occ4 2.013286 2.014362 2.108614 2.121463 1.153013 0.725043
1139
0.479865 0.479865 0.452244 0.452244
1140
occ5 2.013286 2.014362 2.108614 2.121463 1.153013 0.725043
1141
0.479865 0.479865 0.452244 0.452244
1148
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
1149
qpt2 0.00000000E+00 0.00000000E+00 5.00000000E-01
1150
qpt3 0.00000000E+00 0.00000000E+00 5.00000000E-01
1151
qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
1152
qpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
1169
strten1 5.4084625885E-05 5.4084625881E-05 7.3502395037E-05
1170
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1171
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1172
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1173
strten4 5.4084620492E-05 5.4084621139E-05 7.3502390380E-05
1174
-1.3168545189E-14 -4.6609084503E-14 -6.1993864665E-14
1175
strten5 5.4084626776E-05 5.4084626022E-05 7.3502395635E-05
1176
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1177
toldfe1 0.00000000E+00 Hartree
1178
toldfe2 0.00000000E+00 Hartree
1179
toldfe3 1.00000000E-10 Hartree
1180
toldfe4 0.00000000E+00 Hartree
1181
toldfe5 0.00000000E+00 Hartree
1182
tolvrs1 1.00000000E-20
1183
tolvrs2 0.00000000E+00
1184
tolvrs3 0.00000000E+00
1185
tolvrs4 1.00000000E-20
1186
tolvrs5 1.00000000E-20
1187
tolwfr1 0.00000000E+00
1188
tolwfr2 1.00000000E-26
1189
tolwfr3 0.00000000E+00
1190
tolwfr4 0.00000000E+00
1191
tolwfr5 0.00000000E+00
1192
tsmear 8.00000000E-02 Hartree
1198
wtk1 0.50000 0.50000
1199
wtk2 1.00000 1.00000
1200
wtk3 0.50000 0.50000
1203
xangst1 0.0000000000E+00 0.0000000000E+00 -1.5240303671E+00
1204
0.0000000000E+00 0.0000000000E+00 1.5240303671E+00
1205
xangst2 0.0000000000E+00 0.0000000000E+00 -1.5240303671E+00
1206
0.0000000000E+00 0.0000000000E+00 1.5240303671E+00
1207
xangst3 0.0000000000E+00 0.0000000000E+00 -1.5240303671E+00
1208
0.0000000000E+00 0.0000000000E+00 1.5240303671E+00
1209
xangst4 0.0000000000E+00 0.0000000000E+00 -1.5240303671E+00
1210
0.0000000000E+00 0.0000000000E+00 1.5240303671E+00
1211
0.0000000000E+00 0.0000000000E+00 6.9428050057E+00
1212
0.0000000000E+00 0.0000000000E+00 9.9908657399E+00
1213
xangst5 0.0000000000E+00 0.0000000000E+00 -1.5240303671E+00
1214
5.8209493188E-04 0.0000000000E+00 1.5240303671E+00
1215
0.0000000000E+00 0.0000000000E+00 6.9428050057E+00
1216
-5.8209493188E-04 0.0000000000E+00 9.9908657399E+00
1217
xcart1 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
1218
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
1219
xcart2 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
1220
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
1221
xcart3 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
1222
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
1223
xcart4 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
1224
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
1225
0.0000000000E+00 0.0000000000E+00 1.3120000000E+01
1226
0.0000000000E+00 0.0000000000E+00 1.8880000000E+01
1227
xcart5 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
1228
1.1000000000E-03 0.0000000000E+00 2.8800000000E+00
1229
0.0000000000E+00 0.0000000000E+00 1.3120000000E+01
1230
-1.1000000000E-03 0.0000000000E+00 1.8880000000E+01
1231
xred1 0.0000000000E+00 0.0000000000E+00 -1.8000000000E-01
1232
0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
1233
xred2 0.0000000000E+00 0.0000000000E+00 -1.8000000000E-01
1234
0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
1235
xred3 0.0000000000E+00 0.0000000000E+00 -1.8000000000E-01
1236
0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
1237
xred4 0.0000000000E+00 0.0000000000E+00 -9.0000000000E-02
1238
0.0000000000E+00 0.0000000000E+00 9.0000000000E-02
1239
0.0000000000E+00 0.0000000000E+00 4.1000000000E-01
1240
0.0000000000E+00 0.0000000000E+00 5.9000000000E-01
1241
xred5 0.0000000000E+00 0.0000000000E+00 -9.0000000000E-02
1242
1.0000000000E-04 0.0000000000E+00 9.0000000000E-02
1243
0.0000000000E+00 0.0000000000E+00 4.1000000000E-01
1244
-1.0000000000E-04 0.0000000000E+00 5.9000000000E-01
1247
================================================================================
1249
- Total cpu time (s,m,h): 21.9 0.37 0.006
1250
- Total wall clock time (s,m,h): 22.0 0.37 0.006
1252
- For major independent code sections, cpu and wall times (sec),
1253
- as well as % of the total time and number of calls
1255
- routine cpu % wall % number of calls
1257
- fourwf(pot) 8.120 37.0 8.204 37.2 6647
1258
- fourdp 2.640 12.0 2.274 10.3 1569
1259
- xc:pot/=fourdp 1.510 6.9 1.878 8.5 141
1260
- nonlop(apply) 1.400 6.4 1.394 6.3 6547
1261
- invars2 1.270 5.8 1.268 5.8 5
1262
- projbd 0.780 3.6 0.688 3.1 10754
1263
- fourwf(den) 0.770 3.5 0.773 3.5 1170
1264
- forces 0.600 2.7 0.577 2.6 115
1265
- pspini 0.560 2.6 0.546 2.5 5
1266
- timing timab 0.420 1.9 0.413 1.9 9
1267
- getghc-other 0.330 1.5 0.357 1.6 -1
1268
- nonlop(forces) 0.320 1.5 0.354 1.6 1310
1269
- abinit(2) 0.310 1.4 0.319 1.4 1
1270
- vtowfk(ssdiag) 0.280 1.3 0.345 1.6 -1
1271
- fourwf(G->r) 0.260 1.2 0.242 1.1 280
1272
- vtorho(4)-mkrho- 0.220 1.0 0.170 0.8 231
1273
- vtorho-kpt loop 0.130 0.6 0.090 0.4 116
1274
- vtowfk(contrib) 0.110 0.5 0.075 0.3 152
1275
- status 0.100 0.5 0.154 0.7 4624
1276
- 47 others 0.590 2.7 0.691 3.1
1278
- subtotal 20.720 94.4 20.812 94.4
1280
================================================================================
1282
Calculation completed.
1283
.Delivered 63 WARNINGs and 5 COMMENTs to log file.
1284
+Overall time at end (sec) : cpu= 21.9 wall= 22.0