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- Committer: Nick Papior
- Date: 2018-06-13 19:25:31 UTC
- Revision ID: nickpapior@gmail.com-20180613192531-ywkvx48gw10hvtak
Reran all tests for 4.0
Since this 4.0 update implements new tabulated values
a lot of the tests changed values. I have gone through
all OUT.diffs and asserted that the values are agreeing
while they are not equal.
Secondly, many of the tests with HarrisFunctional have been
changed to use regular diagon to make them more predictable
and stable tests.
This commit only deals with Siesta tests.
Since this 4.0 update implements new tabulated values
a lot of the tests changed values. I have gone through
all OUT.diffs and asserted that the values are agreeing
while they are not equal.
Secondly, many of the tests with HarrisFunctional have been
changed to use regular diagon to make them more predictable
and stable tests.
This commit only deals with Siesta tests.
- files added:
- Tests/Reference/32_h2o.out
- files modified:
- Tests/Reference/OMM_h2o.out
added
removed
Tests/Reference/h3po4_1.out
1
Siesta Version : siesta-4.0--578
2
Architecture : x86_64-linux-n-62-25-35
3
Compiler version: GNU Fortran (GCC) 7.3.0
4
Compiler flags : mpif90 -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizationns -funroll-loops -fprefetch-loop-arrays -fno-second-underscore
5
PP flags : -I/zdata/groups/common/nicpa/2018-feb/generic/build-tools/1.0/include -I/zdatta/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/zlib/1.2.11/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/numactl/2.0.11/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/libxml2/2.9.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/hwloc/1.11.9/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/openmpi/3.0.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/szip/2.1.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/hdf5-serial/1.8.18/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/netcdf-serial/4.6.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/scalapack/204/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/openblas/0.2.20/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/elpa/2017.05.003/gnu-7.3.0/include -DSIESTA__ELPA -DMPI -D1 -DFC_HAVE_ABORT -DCDF -DSIESTA__MRRR
6
PARALLEL version
7
NetCDF support
8
9
* Running on 8 nodes in parallel
10
>> Start of run: 10-JUN-2018 21:47:56
11
12
***********************
13
* WELCOME TO SIESTA *
14
***********************
15
16
reinit: Reading from standard input
17
************************** Dump of input data file ****************************
18
SystemName H3PO4 molecule
19
SystemLabel h3po4_1
20
NumberOfAtoms 8
21
NumberOfSpecies 3
22
%block ChemicalSpeciesLabel
23
1 15 P # Species index, atomic number, species label
24
2 1 H
25
3 8 O
26
%endblock ChemicalSpeciesLabel
27
AtomicCoordinatesFormat Ang
28
%block AtomicCoordinatesAndAtomicSpecies
29
0.549093 2.155440 -0.338300 2
30
0.000046 0.000003 -0.000046 1
31
-1.526503 -0.441092 -0.288371 3
32
-1.720758 -1.263279 0.227476 2
33
0.635084 -0.274540 1.296081 3
34
0.844830 -0.588106 -1.248646 3
35
-0.252131 1.559335 -0.390172 3
36
0.378031 -0.630812 -2.132000 2
37
%endblock AtomicCoordinatesAndAtomicSpecies
38
PAO.BasisType split
39
%Block PAO.Basis
40
P 3 0.05192
41
n=3 0 2 E 0.00000 0.28668
42
4.95334 1.96730
43
1.00000 1.00000
44
n=4 0 1 E 0.00000 0.29518
45
5.01640
46
1.00000
47
n=3 1 2 E 16.50988 0.30118
48
6.79353 2.82182
49
1.00000 1.00000
50
H 2 0.12297
51
n=1 0 2 E 6.06330 0.29177
52
4.94850 1.95400
53
1.00000 1.00000
54
n=2 1 1 E 98.08976 0.08782
55
5.04168
56
1.00000
57
O 3 0.02995
58
n=2 0 2 E 0.00000 0.20804
59
5.74313 2.50161
60
1.00000 1.00000
61
n=2 1 2 E 0.00000 0.00000
62
7.61022 2.31283
63
1.00000 1.00000
64
n=3 2 1 E 28.29197 0.00000
65
4.87171
66
1.00000
67
%EndBlock PAO.Basis
68
DM.MixingWeight 0.3
69
DM.NumberPulay 7
70
************************** End of input data file *****************************
71
72
reinit: -----------------------------------------------------------------------
73
reinit: System Name: H3PO4 molecule
74
reinit: -----------------------------------------------------------------------
75
reinit: System Label: h3po4_1
76
reinit: -----------------------------------------------------------------------
77
78
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
79
Species number: 1 Label: P Atomic number: 15
80
Species number: 2 Label: H Atomic number: 1
81
Species number: 3 Label: O Atomic number: 8
82
Ground state valence configuration: 3s02 3p03
83
Reading pseudopotential information in formatted form from P.psf
84
85
Valence configuration for pseudopotential generation:
86
3s( 2.00) rc: 1.83
87
3p( 3.00) rc: 1.83
88
3d( 0.00) rc: 1.83
89
4f( 0.00) rc: 1.83
90
Ground state valence configuration: 1s01
91
Reading pseudopotential information in formatted form from H.psf
92
93
Valence configuration for pseudopotential generation:
94
1s( 1.00) rc: 1.25
95
2p( 0.00) rc: 1.25
96
3d( 0.00) rc: 1.25
97
4f( 0.00) rc: 1.25
98
Ground state valence configuration: 2s02 2p04
99
Reading pseudopotential information in formatted form from O.psf
100
101
Valence configuration for pseudopotential generation:
102
2s( 2.00) rc: 1.14
103
2p( 4.00) rc: 1.14
104
3d( 0.00) rc: 1.14
105
4f( 0.00) rc: 1.14
106
For P, standard SIESTA heuristics set lmxkb to 2
107
(one more than the basis l, including polarization orbitals).
108
Use PS.lmax or PS.KBprojectors blocks to override.
109
For H, standard SIESTA heuristics set lmxkb to 2
110
(one more than the basis l, including polarization orbitals).
111
Use PS.lmax or PS.KBprojectors blocks to override.
112
For O, standard SIESTA heuristics set lmxkb to 3
113
(one more than the basis l, including polarization orbitals).
114
Use PS.lmax or PS.KBprojectors blocks to override.
115
116
<basis_specs>
117
===============================================================================
118
P Z= 15 Mass= 30.970 Charge= 0.51920E-01
119
Lmxo=1 Lmxkb= 2 BasisType=split Semic=F
120
L=0 Nsemic=1 Cnfigmx=4
121
n=1 nzeta=2 polorb=0
122
splnorm: 0.15000
123
vcte: 0.0000
124
rinn: 0.28668
125
qcoe: 0.0000
126
qyuk: 0.0000
127
qwid: 0.10000E-01
128
rcs: 4.9533 1.9673
129
lambdas: 1.0000 1.0000
130
n=2 nzeta=1 polorb=0
131
splnorm: 0.15000
132
vcte: 0.0000
133
rinn: 0.29518
134
qcoe: 0.0000
135
qyuk: 0.0000
136
qwid: 0.10000E-01
137
rcs: 5.0164
138
lambdas: 1.0000
139
L=1 Nsemic=0 Cnfigmx=3
140
n=1 nzeta=2 polorb=0
141
splnorm: 0.15000
142
vcte: 16.510
143
rinn: 0.30118
144
qcoe: 0.0000
145
qyuk: 0.0000
146
qwid: 0.10000E-01
147
rcs: 6.7935 2.8218
148
lambdas: 1.0000 1.0000
149
-------------------------------------------------------------------------------
150
L=0 Nkbl=2 erefs: 0.17977+309 0.17977+309
151
L=1 Nkbl=1 erefs: 0.17977+309
152
L=2 Nkbl=1 erefs: 0.17977+309
153
===============================================================================
154
</basis_specs>
155
156
atom: Called for P (Z = 15)
157
158
read_vps: Pseudopotential generation method:
159
read_vps: ATM3 Troullier-Martins
160
Total valence charge: 5.00000
161
162
xc_check: Exchange-correlation functional:
163
xc_check: Ceperley-Alder
164
xc_check: WARNING: Pseudopotential generated with GGA PBE functional
165
V l=0 = -2*Zval/r beyond r= 2.4397
166
V l=1 = -2*Zval/r beyond r= 2.4397
167
V l=2 = -2*Zval/r beyond r= 2.4397
168
All V_l potentials equal beyond r= 1.8073
169
This should be close to max(r_c) in ps generation
170
All pots = -2*Zval/r beyond r= 2.4397
171
Using large-core scheme for Vlocal
172
173
atom: Estimated core radius 2.43972
174
175
atom: Including non-local core corrections could be a good idea
176
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.69632
177
atom: Maximum radius for r*vlocal+2*Zval: 2.47041
178
KBgen: More than one KB projector for l= 0
179
KBgen: ghost states analysis will be not performed
180
GHOST: No ghost state for L = 1
181
GHOST: No ghost state for L = 2
182
183
KBgen: Kleinman-Bylander projectors:
184
l= 0 rc= 1.876413 el= -1.008749 Ekb= 5.354737 kbcos= 0.315573
185
l= 0 rc= 1.876413 el= -0.026819 Ekb= -8.988296 kbcos= -0.003676
186
l= 1 rc= 1.876413 el= -0.398585 Ekb= 1.790801 kbcos= 0.295156
187
l= 2 rc= 1.876413 el= 0.002403 Ekb= -3.282862 kbcos= -0.053559
188
189
KBgen: Total number of Kleinman-Bylander projectors: 10
190
atom: -------------------------------------------------------------------------
191
192
atom: SANKEY-TYPE ORBITALS:
193
atom: Selected multiple-zeta basis: split
194
195
atom: basis set generated (by rescaling the valence charge)
196
atom: for a cation of charge 0.0519
197
198
SPLIT: Orbitals with angular momentum L= 0
199
200
SPLIT: Basis orbitals for state 3s
201
202
izeta = 1
203
lambda = 1.000000
204
rc = 5.037536
205
energy = -1.044580
206
kinetic = 0.671643
207
potential(screened) = -1.716223
208
potential(ionic) = -5.297859
209
210
izeta = 2
211
rmatch = 1.997441
212
splitnorm = 1.042402
213
energy = 8.036134
214
kinetic = 7.119876
215
potential(screened) = 0.916258
216
potential(ionic) = -3.621571
217
218
SPLIT: Basis orbitals for state 4s
219
220
izeta = 1
221
lambda = 1.000000
222
rc = 5.037536
223
energy = 0.665704
224
kinetic = 1.462684
225
potential(screened) = -0.796980
226
potential(ionic) = -3.599057
227
228
SPLIT: Orbitals with angular momentum L= 1
229
230
SPLIT: Basis orbitals for state 3p
231
232
izeta = 1
233
lambda = 1.000000
234
rc = 6.800020
235
energy = -0.389302
236
kinetic = 1.429896
237
potential(screened) = -1.819197
238
potential(ionic) = -5.310566
239
240
izeta = 2
241
rmatch = 2.834574
242
splitnorm = 0.469134
243
energy = 0.454775
244
kinetic = 3.057124
245
potential(screened) = -2.602349
246
potential(ionic) = -6.547148
247
atom: Total number of Sankey-type orbitals: 9
248
249
atm_pop: Valence configuration (for local Pseudopot. screening):
250
3s( 2.00)
251
3p( 3.00)
252
Vna: chval, zval: 5.00000 5.00000
253
254
Vna: Cut-off radius for the neutral-atom potential: 6.800020
255
256
atom: _________________________________________________________________________
257
258
<basis_specs>
259
===============================================================================
260
H Z= 1 Mass= 1.0100 Charge= 0.12297
261
Lmxo=1 Lmxkb= 2 BasisType=split Semic=F
262
L=0 Nsemic=0 Cnfigmx=1
263
n=1 nzeta=2 polorb=0
264
splnorm: 0.15000
265
vcte: 6.0633
266
rinn: 0.29177
267
qcoe: 0.0000
268
qyuk: 0.0000
269
qwid: 0.10000E-01
270
rcs: 4.9485 1.9540
271
lambdas: 1.0000 1.0000
272
L=1 Nsemic=0 Cnfigmx=2
273
n=1 nzeta=1 polorb=0
274
splnorm: 0.15000
275
vcte: 98.090
276
rinn: 0.87820E-01
277
qcoe: 0.0000
278
qyuk: 0.0000
279
qwid: 0.10000E-01
280
rcs: 5.0417
281
lambdas: 1.0000
282
-------------------------------------------------------------------------------
283
L=0 Nkbl=1 erefs: 0.17977+309
284
L=1 Nkbl=1 erefs: 0.17977+309
285
L=2 Nkbl=1 erefs: 0.17977+309
286
===============================================================================
287
</basis_specs>
288
289
atom: Called for H (Z = 1)
290
291
read_vps: Pseudopotential generation method:
292
read_vps: ATM3 Troullier-Martins
293
Total valence charge: 1.00000
294
295
xc_check: Exchange-correlation functional:
296
xc_check: Ceperley-Alder
297
V l=0 = -2*Zval/r beyond r= 1.2343
298
V l=1 = -2*Zval/r beyond r= 1.2189
299
V l=2 = -2*Zval/r beyond r= 1.2189
300
All V_l potentials equal beyond r= 1.2343
301
This should be close to max(r_c) in ps generation
302
All pots = -2*Zval/r beyond r= 1.2343
303
304
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
305
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
306
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
307
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
308
GHOST: No ghost state for L = 0
309
GHOST: No ghost state for L = 1
310
GHOST: No ghost state for L = 2
311
312
KBgen: Kleinman-Bylander projectors:
313
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
314
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
315
l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281
316
317
KBgen: Total number of Kleinman-Bylander projectors: 9
318
atom: -------------------------------------------------------------------------
319
320
atom: SANKEY-TYPE ORBITALS:
321
atom: Selected multiple-zeta basis: split
322
323
atom: basis set generated (by rescaling the valence charge)
324
atom: for a cation of charge 0.1230
325
326
SPLIT: Orbitals with angular momentum L= 0
327
328
SPLIT: Basis orbitals for state 1s
329
330
izeta = 1
331
lambda = 1.000000
332
rc = 4.950554
333
energy = -0.551874
334
kinetic = 1.153217
335
potential(screened) = -1.705092
336
potential(ionic) = -2.133811
337
338
izeta = 2
339
rmatch = 1.961554
340
splitnorm = 0.591752
341
energy = 0.742888
342
kinetic = 3.982755
343
potential(screened) = -3.239867
344
potential(ionic) = -3.696883
345
346
SPLIT: Orbitals with angular momentum L= 1
347
348
SPLIT: Basis orbitals for state 2p
349
350
izeta = 1
351
lambda = 1.000000
352
rc = 5.075940
353
energy = 1.542424
354
kinetic = 2.680214
355
potential(screened) = -1.137791
356
potential(ionic) = -1.564016
357
atom: Total number of Sankey-type orbitals: 5
358
359
atm_pop: Valence configuration (for local Pseudopot. screening):
360
1s( 1.00)
361
2p( 0.00)
362
Vna: chval, zval: 1.00000 1.00000
363
364
Vna: Cut-off radius for the neutral-atom potential: 4.950554
365
366
atom: _________________________________________________________________________
367
368
<basis_specs>
369
===============================================================================
370
O Z= 8 Mass= 16.000 Charge= 0.29950E-01
371
Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
372
L=0 Nsemic=0 Cnfigmx=2
373
n=1 nzeta=2 polorb=0
374
splnorm: 0.15000
375
vcte: 0.0000
376
rinn: 0.20804
377
qcoe: 0.0000
378
qyuk: 0.0000
379
qwid: 0.10000E-01
380
rcs: 5.7431 2.5016
381
lambdas: 1.0000 1.0000
382
L=1 Nsemic=0 Cnfigmx=2
383
n=1 nzeta=2 polorb=0
384
splnorm: 0.15000
385
vcte: 0.0000
386
rinn: 0.0000
387
qcoe: 0.0000
388
qyuk: 0.0000
389
qwid: 0.10000E-01
390
rcs: 7.6102 2.3128
391
lambdas: 1.0000 1.0000
392
L=2 Nsemic=0 Cnfigmx=3
393
n=1 nzeta=1 polorb=0
394
splnorm: 0.15000
395
vcte: 28.292
396
rinn: 0.0000
397
qcoe: 0.0000
398
qyuk: 0.0000
399
qwid: 0.10000E-01
400
rcs: 4.8717
401
lambdas: 1.0000
402
-------------------------------------------------------------------------------
403
L=0 Nkbl=1 erefs: 0.17977+309
404
L=1 Nkbl=1 erefs: 0.17977+309
405
L=2 Nkbl=1 erefs: 0.17977+309
406
L=3 Nkbl=1 erefs: 0.17977+309
407
===============================================================================
408
</basis_specs>
409
410
atom: Called for O (Z = 8)
411
412
read_vps: Pseudopotential generation method:
413
read_vps: ATM3 Troullier-Martins
414
Total valence charge: 6.00000
415
416
xc_check: Exchange-correlation functional:
417
xc_check: Ceperley-Alder
418
V l=0 = -2*Zval/r beyond r= 1.1278
419
V l=1 = -2*Zval/r beyond r= 1.1278
420
V l=2 = -2*Zval/r beyond r= 1.1278
421
V l=3 = -2*Zval/r beyond r= 1.1138
422
All V_l potentials equal beyond r= 1.1278
423
This should be close to max(r_c) in ps generation
424
All pots = -2*Zval/r beyond r= 1.1278
425
426
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
427
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
428
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
429
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
430
GHOST: No ghost state for L = 0
431
GHOST: No ghost state for L = 1
432
GHOST: No ghost state for L = 2
433
GHOST: No ghost state for L = 3
434
435
KBgen: Kleinman-Bylander projectors:
436
l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910
437
l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047
438
l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484
439
l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344
440
441
KBgen: Total number of Kleinman-Bylander projectors: 16
442
atom: -------------------------------------------------------------------------
443
444
atom: SANKEY-TYPE ORBITALS:
445
atom: Selected multiple-zeta basis: split
446
447
atom: basis set generated (by rescaling the valence charge)
448
atom: for a cation of charge 0.0300
449
450
SPLIT: Orbitals with angular momentum L= 0
451
452
SPLIT: Basis orbitals for state 2s
453
454
izeta = 1
455
lambda = 1.000000
456
rc = 5.728790
457
energy = -1.786641
458
kinetic = 1.532129
459
potential(screened) = -3.318770
460
potential(ionic) = -11.158241
461
462
izeta = 2
463
rmatch = 2.510382
464
splitnorm = 0.167394
465
energy = -1.503566
466
kinetic = 2.479098
467
potential(screened) = -3.982664
468
potential(ionic) = -12.509108
469
470
SPLIT: Orbitals with angular momentum L= 1
471
472
SPLIT: Basis orbitals for state 2p
473
474
izeta = 1
475
lambda = 1.000000
476
rc = 7.733166
477
energy = -0.719342
478
kinetic = 4.790478
479
potential(screened) = -5.509820
480
potential(ionic) = -13.107910
481
482
izeta = 2
483
rmatch = 2.328968
484
splitnorm = 0.232409
485
energy = -0.280725
486
kinetic = 8.227823
487
potential(screened) = -8.508548
488
potential(ionic) = -17.335271
489
490
SPLIT: Orbitals with angular momentum L= 2
491
492
SPLIT: Basis orbitals for state 3d
493
494
izeta = 1
495
lambda = 1.000000
496
rc = 4.930772
497
energy = 1.689854
498
kinetic = 2.992951
499
potential(screened) = -1.303097
500
potential(ionic) = -6.821162
501
atom: Total number of Sankey-type orbitals: 13
502
503
atm_pop: Valence configuration (for local Pseudopot. screening):
504
2s( 2.00)
505
2p( 4.00)
506
3d( 0.00)
507
Vna: chval, zval: 6.00000 6.00000
508
509
Vna: Cut-off radius for the neutral-atom potential: 7.733166
510
511
atom: _________________________________________________________________________
512
513
prinput: Basis input ----------------------------------------------------------
514
515
PAO.BasisType split
516
517
%block ChemicalSpeciesLabel
518
1 15 P # Species index, atomic number, species label
519
2 1 H # Species index, atomic number, species label
520
3 8 O # Species index, atomic number, species label
521
%endblock ChemicalSpeciesLabel
522
523
%block PAO.Basis # Define Basis set
524
P 3 0.052 # Label, l-shells, ionic net charge
525
n=3 0 2 # n, l, Nzeta
526
5.038 1.997
527
1.000 1.000
528
n=4 0 1 # n, l, Nzeta
529
5.038
530
1.000
531
n=3 1 2 # n, l, Nzeta
532
6.800 2.835
533
1.000 1.000
534
H 2 0.123 # Label, l-shells, ionic net charge
535
n=1 0 2 # n, l, Nzeta
536
4.951 1.962
537
1.000 1.000
538
n=2 1 1 # n, l, Nzeta
539
5.076
540
1.000
541
O 3 0.030 # Label, l-shells, ionic net charge
542
n=2 0 2 # n, l, Nzeta
543
5.729 2.510
544
1.000 1.000
545
n=2 1 2 # n, l, Nzeta
546
7.733 2.329
547
1.000 1.000
548
n=3 2 1 # n, l, Nzeta
549
4.931
550
1.000
551
%endblock PAO.Basis
552
553
prinput: ----------------------------------------------------------------------
554
555
Dumping basis to NetCDF file P.ion.nc
556
Dumping basis to NetCDF file H.ion.nc
557
Dumping basis to NetCDF file O.ion.nc
558
coor: Atomic-coordinates input format = Cartesian coordinates
559
coor: (in Angstroms)
560
561
siesta: Atomic coordinates (Bohr) and species
562
siesta: 1.03764 4.07319 -0.63929 2 1
563
siesta: 0.00009 0.00001 -0.00009 1 2
564
siesta: -2.88467 -0.83354 -0.54494 3 3
565
siesta: -3.25176 -2.38725 0.42987 2 4
566
siesta: 1.20014 -0.51881 2.44924 3 5
567
siesta: 1.59650 -1.11136 -2.35960 3 6
568
siesta: -0.47646 2.94672 -0.73732 3 7
569
siesta: 0.71438 -1.19206 -4.02890 2 8
570
571
siesta: Automatic unit cell vectors (Ang):
572
siesta: 11.611337 0.000000 0.000000
573
siesta: 0.000000 11.365055 0.000000
574
siesta: 0.000000 0.000000 11.802070
575
576
siesta: System type = molecule
577
578
initatomlists: Number of atoms, orbitals, and projectors: 8 76 101
579
580
siesta: ******************** Simulation parameters ****************************
581
siesta:
582
siesta: The following are some of the parameters of the simulation.
583
siesta: A complete list of the parameters used, including default values,
584
siesta: can be found in file out.fdf
585
siesta:
586
redata: Non-Collinear-spin run = F
587
redata: SpinPolarized (Up/Down) run = F
588
redata: Number of spin components = 1
589
redata: Long output = F
590
redata: Number of Atomic Species = 3
591
redata: Charge density info will appear in .RHO file
592
redata: Write Mulliken Pop. = NO
593
redata: Matel table size (NRTAB) = 1024
594
redata: Mesh Cutoff = 100.0000 Ry
595
redata: Net charge of the system = 0.0000 |e|
596
redata: Min. number of SCF Iter = 0
597
redata: Max. number of SCF Iter = 50
598
redata: Mix DM or H after convergence = F
599
redata: Recompute H after scf cycle = F
600
redata: Performing Pulay mixing using = 7 iterations
601
redata: Mix DM in first SCF step ? = F
602
redata: Write Pulay info on disk? = F
603
redata: Discard 1st Pulay DM after kick = F
604
redata: New DM Mixing Weight = 0.3000
605
redata: New DM Occupancy tolerance = 0.000000000001
606
redata: No kicks to SCF
607
redata: DM Mixing Weight for Kicks = 0.5000
608
redata: DM Tolerance for SCF = 0.000100
609
redata: Require (free) Energy convergence in SCF = F
610
redata: DM (free)Energy tolerance for SCF = 0.000010 eV
611
redata: Require Harris convergence for SCF = F
612
redata: DM Harris energy tolerance for SCF = 0.000010 eV
613
redata: Using Saved Data (generic) = F
614
redata: Use continuation files for DM = F
615
redata: Neglect nonoverlap interactions = F
616
redata: Method of Calculation = Diagonalization
617
redata: Divide and Conquer = T
618
redata: Electronic Temperature = 0.0019 Ry
619
redata: Fix the spin of the system = F
620
redata: Dynamics option = Single-point calculation
621
redata: ***********************************************************************
622
Total number of electrons: 32.000000
623
Total ionic charge: 32.000000
624
625
* ProcessorY, Blocksize: 2 10
626
627
628
* Orbital distribution balance (max,min): 10 6
629
630
Kpoints in: 1 . Kpoints trimmed: 1
631
632
siesta: k-grid: Number of k-points = 1
633
siesta: k-grid: Cutoff (effective) = 5.683 Ang
634
siesta: k-grid: Supercell and displacements
635
siesta: k-grid: 1 0 0 0.000
636
siesta: k-grid: 0 1 0 0.000
637
siesta: k-grid: 0 0 1 0.000
638
639
====================================
640
Single-point calculation
641
====================================
642
643
outcell: Unit cell vectors (Ang):
644
11.611337 0.000000 0.000000
645
0.000000 11.365055 0.000000
646
0.000000 0.000000 11.802070
647
648
outcell: Cell vector modules (Ang) : 11.611337 11.365055 11.802070
649
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
650
outcell: Cell volume (Ang**3) : 1557.4423
651
New_DM. Step: 1
652
Initializing Density Matrix...
653
New grid distribution: 1
654
1 1: 36 1: 18 1: 9
655
2 1: 36 1: 18 10: 18
656
3 1: 36 1: 18 19: 27
657
4 1: 36 1: 18 28: 36
658
5 1: 36 19: 36 1: 9
659
6 1: 36 19: 36 10: 18
660
7 1: 36 19: 36 19: 27
661
8 1: 36 19: 36 28: 36
662
663
InitMesh: MESH = 72 x 72 x 72 = 373248
664
InitMesh: (bp) = 36 x 36 x 36 = 46656
665
InitMesh: Mesh cutoff (required, used) = 100.000 102.861 Ry
666
ExtMesh (bp) on 0 = 88 x 70 x 61 = 375760
667
New grid distribution: 2
668
1 27: 36 10: 36 1: 28
669
2 12: 36 1: 9 1: 28
670
3 1: 11 1: 9 1: 28
671
4 11: 36 1: 9 29: 36
672
5 1: 26 10: 36 1: 28
673
6 27: 36 10: 36 29: 36
674
7 1: 10 1: 9 29: 36
675
8 1: 26 10: 36 29: 36
676
New grid distribution: 3
677
1 14: 36 1: 21 1: 22
678
2 1: 13 1: 21 1: 22
679
3 22: 36 1: 17 23: 36
680
4 1: 21 1: 17 23: 36
681
5 14: 36 22: 36 1: 22
682
6 1: 13 22: 36 1: 22
683
7 1: 14 18: 36 23: 36
684
8 15: 36 18: 36 23: 36
685
Setting up quadratic distribution...
686
ExtMesh (bp) on 0 = 62 x 79 x 80 = 391840
687
PhiOnMesh: Number of (b)points on node 0 = 7560
688
PhiOnMesh: nlist on node 0 = 34906
689
690
stepf: Fermi-Dirac step function
691
692
siesta: Program's energy decomposition (eV):
693
siesta: Ebs = -506.253026
694
siesta: Eions = 3463.417331
695
siesta: Ena = 761.570620
696
siesta: Ekin = 1333.354086
697
siesta: Enl = -154.910863
698
siesta: DEna = 0.000006
699
siesta: DUscf = 0.000000
700
siesta: DUext = 0.000000
701
siesta: Exc = -441.077301
702
siesta: eta*DQ = 0.000000
703
siesta: Emadel = 0.000000
704
siesta: Emeta = 0.000000
705
siesta: Emolmec = 0.000000
706
siesta: Ekinion = 0.000000
707
siesta: Eharris = -1977.052883
708
siesta: Etot = -1964.480784
709
siesta: FreeEng = -1964.480784
710
711
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
712
scf: 1 -1977.0529 -1964.4808 -1964.4808 1.78084 0.0731
713
timer: Routine,Calls,Time,% = IterSCF 1 0.054 1.39
714
scf: 2 -1990.3443 -1954.3468 -1954.3468 4.12675 -1.5616
715
scf: 3 -1968.3567 -1966.3251 -1966.3251 1.20041 -0.4141
716
scf: 4 -1967.7592 -1967.8506 -1967.8506 1.23594 -0.7406
717
scf: 5 -1967.6709 -1979.4093 -1979.4093 1.03888 -1.9449
718
scf: 6 -1968.0107 -1982.5199 -1982.5199 1.26824 -1.9669
719
scf: 7 -1967.9996 -1985.8730 -1985.8730 1.52101 -1.8636
720
scf: 8 -1968.4171 -1988.1312 -1988.1312 1.77221 -2.1022
721
scf: 9 -1967.3634 -1975.1316 -1975.1316 0.61740 -1.3239
722
scf: 10 -1967.2140 -1968.7270 -1968.7270 0.16598 -1.1339
723
scf: 11 -1967.1783 -1967.1267 -1967.1267 0.01655 -1.0315
724
scf: 12 -1967.1780 -1967.0743 -1967.0743 0.01094 -1.0253
725
scf: 13 -1967.1779 -1967.1495 -1967.1495 0.00559 -1.0301
726
scf: 14 -1967.1779 -1967.1785 -1967.1785 0.00110 -1.0316
727
scf: 15 -1967.1779 -1967.1734 -1967.1734 0.00102 -1.0313
728
scf: 16 -1967.1779 -1967.1782 -1967.1782 0.00007 -1.0321
729
730
SCF Convergence by dMax criterion
731
max |DM_out - DM_in|: 0.00007060
732
SCF cycle converged after 16 iterations
733
734
Using DM_out to compute the final energy and forces
735
736
siesta: E_KS(eV) = -1967.1779
737
738
siesta: E_KS - E_eggbox = -1967.1779
739
740
siesta: Atomic forces (eV/Ang):
741
----------------------------------------
742
Tot -0.157272 -0.857153 -0.031383
743
----------------------------------------
744
Max 2.607553
745
Res 1.031012 sqrt( Sum f_i^2 / 3N )
746
----------------------------------------
747
Max 2.607553 constrained
748
749
Stress-tensor-Voigt (kbar): -2.35 -0.83 -2.62 0.93 0.54 -0.81
750
(Free)E + p*V (eV/cell) -1965.2985
751
Target enthalpy (eV/cell) -1967.1779
752
753
siesta: Program's energy decomposition (eV):
754
siesta: Ebs = -462.203970
755
siesta: Eions = 3463.417331
756
siesta: Ena = 761.570620
757
siesta: Ekin = 1396.915687
758
siesta: Enl = -203.791617
759
siesta: DEna = -13.888107
760
siesta: DUscf = 6.297585
761
siesta: DUext = 0.000000
762
siesta: Exc = -450.864716
763
siesta: eta*DQ = 0.000000
764
siesta: Emadel = 0.000000
765
siesta: Emeta = 0.000000
766
siesta: Emolmec = 0.000000
767
siesta: Ekinion = 0.000000
768
siesta: Eharris = -1967.177879
769
siesta: Etot = -1967.177879
770
siesta: FreeEng = -1967.177879
771
772
siesta: Final energy (eV):
773
siesta: Band Struct. = -462.203970
774
siesta: Kinetic = 1396.915687
775
siesta: Hartree = 2836.254979
776
siesta: Ext. field = 0.000000
777
siesta: Exch.-corr. = -450.864716
778
siesta: Ion-electron = -6940.932152
779
siesta: Ion-ion = 1191.448323
780
siesta: Ekinion = 0.000000
781
siesta: Total = -1967.177879
782
783
siesta: Atomic forces (eV/Ang):
784
siesta: 1 -0.611515 -0.846562 0.064977
785
siesta: 2 -0.344769 1.421510 -2.003001
786
siesta: 3 -0.908942 -1.123852 -0.235149
787
siesta: 4 -0.055651 0.295281 -0.193828
788
siesta: 5 1.211695 -1.137865 2.607553
789
siesta: 6 0.093813 -1.103714 -1.442434
790
siesta: 7 0.302108 1.425779 0.235627
791
siesta: 8 0.155990 0.212270 0.934872
792
siesta: ----------------------------------------
793
siesta: Tot -0.157272 -0.857153 -0.031383
794
795
siesta: Stress tensor (static) (eV/Ang**3):
796
siesta: -0.001468 0.000582 -0.000508
797
siesta: 0.000582 -0.000518 0.000336
798
siesta: -0.000508 0.000336 -0.001634
799
800
siesta: Cell volume = 1557.442252 Ang**3
801
802
siesta: Pressure (static):
803
siesta: Solid Molecule Units
804
siesta: 0.00001314 -0.00000189 Ry/Bohr**3
805
siesta: 0.00120672 -0.00017331 eV/Ang**3
806
siesta: 1.93340428 -0.27767997 kBar
807
(Free)E+ p_basis*V_orbitals = -1963.633001
808
(Free)Eharris+ p_basis*V_orbitals = -1963.633001
809
810
siesta: Electric dipole (a.u.) = -0.358257 -0.049495 -1.045388
811
siesta: Electric dipole (Debye) = -0.910600 -0.125803 -2.657112
812
>> End of run: 10-JUN-2018 21:48:01
813
Job completed
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