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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/ptcda-au.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 21:56:50
11
12
***********************
13
* WELCOME TO SIESTA *
14
***********************
15
16
reinit: Reading from standard input
17
************************** Dump of input data file ****************************
18
SystemName ptcda-A_Au
19
SystemLabel ptcda-au
20
NumberOfAtoms 204
21
NumberOfSpecies 4
22
%block ChemicalSpeciesLabel
23
1 6 C_2
24
2 8 O
25
3 1 H
26
4 79 Au
27
%endblock ChemicalSpeciesLabel
28
PAO.BasisSize SZ
29
PAO.EnergyShift 0.005 Ry
30
XC.functional GGA
31
XC.authors PBE
32
LatticeConstant 1.0000 Ang
33
%block LatticeVectors
34
11.851110 0.00000 0.00000
35
0.00000 20.52670 0.00000
36
0.00000 0.00000 50.00000
37
%endblock LatticeVectors
38
MeshCutoff 225.0 Ry
39
MaxSCFIterations 200
40
DM.MixingWeight 0.1
41
DM.NumberPulay 10
42
DM.Tolerance 1.d-4
43
SolutionMethod diagon
44
DivideAndConquer true
45
# WriteDenchar true
46
# The HOMO is state 844
47
# States from 640 to 920
48
# %block WaveFuncKPoints
49
# 0.000 0.000 0.000 from 640 to 920
50
# %endblock WaveFuncKPoints
51
MD.TypeOfRun CG
52
MD.NumCGSteps 0
53
# SaveElectrostaticPotential true
54
SaveHS true
55
DM.UseSaveDM true
56
AtomicCoordinatesFormat Ang
57
%block AtomicCoordinatesAndAtomicSpecies
58
11.7702194 20.3946893 7.0381823 4
59
1.4073056 2.4069528 7.0576851 4
60
1.4058199 0.6948682 4.6220573 4
61
11.7921150 3.3196587 4.6375413 4
62
0.0000000 1.6876581 2.3678560 4
63
1.4615547 4.2191441 2.3678560 4
64
0.0000000 0.0000000 0.0000000 4
65
1.4615547 2.5314861 0.0000000 4
66
11.7789400 5.0106192 7.0176162 4
67
1.3729947 7.5501179 7.0690121 4
68
1.4320353 5.8634967 4.7007780 4
69
11.7729082 8.4245863 4.6669423 4
70
0.0000000 6.7506302 2.3678560 4
71
1.4615547 9.2821163 2.3678560 4
72
0.0000000 5.0629721 0.0000000 4
73
1.4615547 7.5944582 0.0000000 4
74
11.7671929 10.1238585 7.1052341 4
75
1.4376809 12.6563222 7.1363129 4
76
1.3950014 10.9735988 4.7090189 4
77
11.7965910 13.5144222 4.6450853 4
78
0.0000000 11.8136023 2.3678560 4
79
1.4615547 14.3450905 2.3678560 4
80
0.0000000 10.1259463 0.0000000 4
81
1.4615547 12.6574324 0.0000000 4
82
11.7876549 15.2412979 6.9639703 4
83
1.3831263 17.8109049 6.9778569 4
84
1.4365350 16.0647060 4.6693815 4
85
11.7645855 18.6594986 4.6479342 4
86
0.0000000 16.8765765 2.3678560 4
87
1.4615547 19.4080626 2.3678560 4
88
0.0000000 15.1889185 0.0000000 4
89
1.4615547 17.7204045 0.0000000 4
90
2.8846120 20.4090374 6.9837115 4
91
4.3581368 2.4243000 7.0859866 4
92
4.3763118 0.6765756 4.6070113 4
93
2.8985786 3.2717646 4.7122053 4
94
2.9231083 1.6876581 2.3678560 4
95
4.3846630 4.2191441 2.3678560 4
96
2.9231083 0.0000000 0.0000000 4
97
4.3846630 2.5314861 0.0000000 4
98
2.8807373 4.9796208 7.0973475 4
99
4.3545352 7.6053676 6.9985729 4
100
4.3583327 5.8377059 4.6858683 4
101
2.8705426 8.4208739 4.6846636 4
102
2.9231083 6.7506302 2.3678560 4
103
4.3846630 9.2821163 2.3678560 4
104
2.9231083 5.0629721 0.0000000 4
105
4.3846630 7.5944582 0.0000000 4
106
2.8716857 10.1347132 7.0348852 4
107
4.3903316 12.7007470 7.1309618 4
108
4.3860374 10.9535719 4.6979648 4
109
2.8952354 13.4783152 4.7177578 4
110
2.9231083 11.8136023 2.3678560 4
111
4.3846630 14.3450905 2.3678560 4
112
2.9231083 10.1259463 0.0000000 4
113
4.3846630 12.6574324 0.0000000 4
114
2.9184695 15.2437992 7.0214240 4
115
4.3972372 17.8524856 7.0082030 4
116
4.3974524 16.0471135 4.6891768 4
117
2.8994841 18.6311021 4.6787399 4
118
2.9231083 16.8765765 2.3678560 4
119
4.3846630 19.4080626 2.3678560 4
120
2.9231083 15.1889185 0.0000000 4
121
4.3846630 17.7204045 0.0000000 4
122
5.8687736 20.3975292 6.9907268 4
123
7.3071565 2.3708693 7.0936776 4
124
7.3521314 0.6819490 4.6298899 4
125
5.8468421 3.2538572 4.7080697 4
126
5.8462177 1.6876581 2.3678560 4
127
7.3077713 4.2191441 2.3678560 4
128
5.8462177 0.0000000 0.0000000 4
129
7.3077713 2.5314861 0.0000000 4
130
5.8338079 5.0012171 7.0000592 4
131
7.3598237 7.5598476 7.0130887 4
132
7.3235338 5.8619764 4.6687627 4
133
5.8549763 8.4152487 4.6849173 4
134
5.8462177 6.7506302 2.3678560 4
135
7.3077713 9.2821163 2.3678560 4
136
5.8462177 5.0629721 0.0000000 4
137
7.3077713 7.5944582 0.0000000 4
138
5.8744707 10.1561568 7.0661413 4
139
7.3292140 12.6806342 7.0971928 4
140
7.3467690 10.9680416 4.7058653 4
141
5.8414264 13.4997167 4.7113634 4
142
5.8462177 11.8136023 2.3678560 4
143
7.3077713 14.3450905 2.3678560 4
144
5.8462177 10.1259463 0.0000000 4
145
7.3077713 12.6574324 0.0000000 4
146
5.8690132 15.2457848 7.1059775 4
147
7.3599377 17.8065419 7.0947846 4
148
7.3213749 16.0705186 4.7054743 4
149
5.8751776 18.6376492 4.6829223 4
150
5.8462177 16.8765765 2.3678560 4
151
7.3077713 19.4080626 2.3678560 4
152
5.8462177 15.1889185 0.0000000 4
153
7.3077713 17.7204045 0.0000000 4
154
8.8308570 20.3805364 7.0581370 4
155
10.3241317 2.4155623 6.9232422 4
156
10.3051170 0.6812223 4.5689027 4
157
8.7822088 3.2661609 4.6800268 4
158
8.7693260 1.6876581 2.3678560 4
159
10.2308808 4.2191441 2.3678560 4
160
8.7693260 0.0000000 0.0000000 4
161
10.2308808 2.5314861 0.0000000 4
162
8.8054923 4.9765083 6.9613734 4
163
10.3125502 7.5942447 7.0886670 4
164
10.3047427 5.8769261 4.6511163 4
165
8.8254336 8.4244241 4.6985540 4
166
8.7693260 6.7506302 2.3678560 4
167
10.2308808 9.2821163 2.3678560 4
168
8.7693260 5.0629721 0.0000000 4
169
10.2308808 7.5944582 0.0000000 4
170
8.8312125 10.1404905 7.1028023 4
171
10.3037307 12.7011530 6.9679535 4
172
10.3011749 10.9596475 4.6569369 4
173
8.7923800 13.5195258 4.6831323 4
174
8.7693260 11.8136023 2.3678560 4
175
10.2308808 14.3450905 2.3678560 4
176
8.7693260 10.1259463 0.0000000 4
177
10.2308808 12.6574324 0.0000000 4
178
8.8135240 15.2689737 7.0327020 4
179
10.2926737 17.8500907 7.0740456 4
180
10.2998791 16.0844995 4.6456125 4
181
8.8101001 18.6314725 4.7054019 4
182
8.7693260 16.8765765 2.3678560 4
183
10.2308808 19.4080626 2.3678560 4
184
8.7693260 15.1889185 0.0000000 4
185
10.2308808 17.7204045 0.0000000 4
186
2.6348909 15.7488127 10.0000000 1
187
0.9690319 17.6124133 10.0000000 1
188
2.3245076 17.1481633 10.0000000 1
189
3.3907694 18.1048035 10.0000000 1
190
0.7251808 19.0037496 10.0000000 1
191
1.7691447 19.9291293 10.0000000 1
192
3.9915130 15.3504448 10.0000000 1
193
5.0247578 16.2861046 10.0000000 1
194
4.7404358 17.6593994 10.0000000 1
195
3.0994226 19.4942678 10.0000000 1
196
5.8325431 18.6269535 10.0000000 1
197
4.1772636 20.4740063 10.0000000 1
198
1.5511423 14.7818883 10.0000000 1
199
11.7343040 16.6447439 10.0000000 1
200
0.1956526 15.2458591 10.0000000 1
201
10.9818137 14.2852057 10.0000000 1
202
10.3781487 17.0409210 10.0000000 1
203
9.3467718 16.0986220 10.0000000 1
204
1.8021837 13.3917251 10.0000000 1
205
0.7591299 12.4620186 10.0000000 1
206
11.2774023 12.8968536 10.0000000 1
207
9.6326088 14.7266704 10.0000000 1
208
10.2041321 11.9141571 10.0000000 1
209
8.5438072 13.7529816 10.0000000 1
210
7.4898049 7.3034226 10.0000000 1
211
5.8380974 5.4253189 10.0000000 1
212
6.1378216 6.8263823 10.0000000 1
213
5.0633336 7.7735056 10.0000000 1
214
4.4851385 5.0135752 10.0000000 1
215
3.4437445 5.9399246 10.0000000 1
216
7.7218615 8.6971564 10.0000000 1
217
6.6688871 9.6149213 10.0000000 1
218
5.3426890 9.1668420 10.0000000 1
219
3.7186453 7.3154591 10.0000000 1
220
4.2568124 10.1368342 10.0000000 1
221
2.6209383 8.2741899 10.0000000 1
222
8.5843636 6.3447339 10.0000000 1
223
6.9304054 4.4676960 10.0000000 1
224
8.2822151 4.9446310 10.0000000 1
225
9.3553468 3.9940292 10.0000000 1
226
6.6922041 3.0771602 10.0000000 1
227
7.7443705 2.1569988 10.0000000 1
228
9.9372292 6.7514103 10.0000000 1
229
10.9764126 5.8179857 10.0000000 1
230
10.7009632 4.4450231 10.0000000 1
231
9.0710128 2.6048055 10.0132384 1
232
11.7964953 3.4789981 10.0000000 1
233
10.1498198 1.6311049 10.0000000 1
234
5.4898822 19.9828365 10.0434976 2
235
4.0457019 1.1691637 10.0096436 2
236
7.0333746 18.3660851 9.9950070 2
237
8.8934879 12.3984147 10.0671466 2
238
7.3419634 14.0059383 10.0055916 2
239
10.3440558 10.6913815 9.9878576 2
240
2.9503537 9.6321296 10.0590398 2
241
1.4214754 8.0045358 9.9828679 2
242
4.3756654 11.3602848 10.0058046 2
243
11.4569111 2.1217305 10.0662800 2
244
10.0132837 0.4087270 9.9740368 2
245
1.1448943 3.7395540 10.0054816 2
246
1.5549139 0.4699422 10.0305065 3
247
6.0562427 15.9395322 10.0346701 3
248
11.5621652 19.3966980 10.0291649 3
249
4.2621999 14.2973544 10.0339972 3
250
8.3149805 16.4423657 10.0344173 3
251
0.9765031 11.3951184 10.0405397 3
252
10.1034978 18.0924330 10.0604824 3
253
2.8163933 13.0003110 10.0414599 3
254
2.4156436 5.5841099 10.0399826 3
255
6.8734557 10.6841353 10.0399418 3
256
4.2246978 3.9576401 10.0347245 3
257
8.7335074 9.0970713 10.0301629 3
258
7.5391922 1.0875892 10.0343506 3
259
0.1536878 6.1718969 10.0330073 3
260
5.6811334 2.6758025 10.0280385 3
261
10.2022315 7.8053549 10.0641340 3
262
%endblock AtomicCoordinatesAndAtomicSpecies
263
************************** End of input data file *****************************
264
265
reinit: -----------------------------------------------------------------------
266
reinit: System Name: ptcda-A_Au
267
reinit: -----------------------------------------------------------------------
268
reinit: System Label: ptcda-au
269
reinit: -----------------------------------------------------------------------
270
271
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
272
Species number: 1 Label: C_2 Atomic number: 6
273
Species number: 2 Label: O Atomic number: 8
274
Species number: 3 Label: H Atomic number: 1
275
Species number: 4 Label: Au Atomic number: 79
276
Ground state valence configuration: 2s02 2p02
277
Reading pseudopotential information in formatted form from C_2.psf
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279
Valence configuration for pseudopotential generation:
280
2s( 2.00) rc: 1.25
281
2p( 2.00) rc: 1.25
282
3d( 0.00) rc: 1.25
283
4f( 0.00) rc: 1.25
284
Ground state valence configuration: 2s02 2p04
285
Reading pseudopotential information in formatted form from O.psf
286
287
Valence configuration for pseudopotential generation:
288
2s( 2.00) rc: 1.14
289
2p( 4.00) rc: 1.14
290
3d( 0.00) rc: 1.14
291
4f( 0.00) rc: 1.14
292
Ground state valence configuration: 1s01
293
Reading pseudopotential information in formatted form from H.psf
294
295
Valence configuration for pseudopotential generation:
296
1s( 1.00) rc: 1.25
297
2p( 0.00) rc: 1.25
298
3d( 0.00) rc: 1.25
299
4f( 0.00) rc: 1.25
300
Ground state valence configuration: 6s01 5d10
301
Reading pseudopotential information in formatted form from Au.psf
302
303
Pseudopotential generated from a relativistic atomic calculation
304
There are spin-orbit pseudopotentials available
305
Spin-orbit interaction is not included in this calculation
306
307
Valence configuration for pseudopotential generation:
308
6s( 1.00) rc: 2.32
309
6p( 0.00) rc: 2.32
310
5d(10.00) rc: 2.32
311
5f( 0.00) rc: 2.32
312
For C_2, standard SIESTA heuristics set lmxkb to 2
313
(one more than the basis l, including polarization orbitals).
314
Use PS.lmax or PS.KBprojectors blocks to override.
315
For O, standard SIESTA heuristics set lmxkb to 2
316
(one more than the basis l, including polarization orbitals).
317
Use PS.lmax or PS.KBprojectors blocks to override.
318
For H, standard SIESTA heuristics set lmxkb to 1
319
(one more than the basis l, including polarization orbitals).
320
Use PS.lmax or PS.KBprojectors blocks to override.
321
For Au, standard SIESTA heuristics set lmxkb to 3
322
(one more than the basis l, including polarization orbitals).
323
Use PS.lmax or PS.KBprojectors blocks to override.
324
325
<basis_specs>
326
===============================================================================
327
C_2 Z= 6 Mass= 12.010 Charge= 0.17977+309
328
Lmxo=1 Lmxkb= 2 BasisType=split Semic=F
329
L=0 Nsemic=0 Cnfigmx=2
330
n=1 nzeta=1 polorb=0
331
splnorm: 0.15000
332
vcte: 0.0000
333
rinn: 0.0000
334
qcoe: 0.0000
335
qyuk: 0.0000
336
qwid: 0.10000E-01
337
rcs: 0.0000
338
lambdas: 1.0000
339
L=1 Nsemic=0 Cnfigmx=2
340
n=1 nzeta=1 polorb=0
341
splnorm: 0.15000
342
vcte: 0.0000
343
rinn: 0.0000
344
qcoe: 0.0000
345
qyuk: 0.0000
346
qwid: 0.10000E-01
347
rcs: 0.0000
348
lambdas: 1.0000
349
-------------------------------------------------------------------------------
350
L=0 Nkbl=1 erefs: 0.17977+309
351
L=1 Nkbl=1 erefs: 0.17977+309
352
L=2 Nkbl=1 erefs: 0.17977+309
353
===============================================================================
354
</basis_specs>
355
356
atom: Called for C_2 (Z = 6)
357
358
read_vps: Pseudopotential generation method:
359
read_vps: ATM3 Troullier-Martins
360
Total valence charge: 4.00000
361
362
xc_check: Exchange-correlation functional:
363
xc_check: GGA Perdew, Burke & Ernzerhof 1996
364
xc_check: WARNING: Pseudopotential generated with LDA CA functional
365
V l=0 = -2*Zval/r beyond r= 1.3951
366
V l=1 = -2*Zval/r beyond r= 1.3777
367
V l=2 = -2*Zval/r beyond r= 1.3777
368
All V_l potentials equal beyond r= 1.2311
369
This should be close to max(r_c) in ps generation
370
All pots = -2*Zval/r beyond r= 1.3951
371
372
VLOCAL1: 99.0% of the norm of Vloc inside 28.641 Ry
373
VLOCAL1: 99.9% of the norm of Vloc inside 65.273 Ry
374
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.48507
375
atom: Maximum radius for r*vlocal+2*Zval: 1.27815
376
GHOST: No ghost state for L = 0
377
GHOST: No ghost state for L = 1
378
GHOST: No ghost state for L = 2
379
380
KBgen: Kleinman-Bylander projectors:
381
l= 0 rc= 1.600766 el= -1.018363 Ekb= 7.802444 kbcos= 0.282220
382
l= 1 rc= 1.620907 el= -0.411153 Ekb= -4.827757 kbcos= -0.292313
383
l= 2 rc= 1.836783 el= 0.001971 Ekb= -1.327875 kbcos= -0.005321
384
385
KBgen: Total number of Kleinman-Bylander projectors: 9
386
atom: -------------------------------------------------------------------------
387
388
atom: SANKEY-TYPE ORBITALS:
389
390
SPLIT: Orbitals with angular momentum L= 0
391
392
SPLIT: Basis orbitals for state 2s
393
394
SPLIT: PAO cut-off radius determined from an
395
SPLIT: energy shift= 0.005000 Ry
396
397
izeta = 1
398
lambda = 1.000000
399
rc = 4.870301
400
energy = -1.013657
401
kinetic = 0.885460
402
potential(screened) = -1.899117
403
potential(ionic) = -5.463717
404
405
SPLIT: Orbitals with angular momentum L= 1
406
407
SPLIT: Basis orbitals for state 2p
408
409
SPLIT: PAO cut-off radius determined from an
410
SPLIT: energy shift= 0.005000 Ry
411
412
izeta = 1
413
lambda = 1.000000
414
rc = 5.948690
415
energy = -0.406515
416
kinetic = 2.527550
417
potential(screened) = -2.934065
418
potential(ionic) = -6.388629
419
atom: Total number of Sankey-type orbitals: 4
420
421
atm_pop: Valence configuration (for local Pseudopot. screening):
422
2s( 2.00)
423
2p( 2.00)
424
Vna: chval, zval: 4.00000 4.00000
425
426
Vna: Cut-off radius for the neutral-atom potential: 5.948690
427
428
atom: _________________________________________________________________________
429
430
<basis_specs>
431
===============================================================================
432
O Z= 8 Mass= 16.000 Charge= 0.17977+309
433
Lmxo=1 Lmxkb= 2 BasisType=split Semic=F
434
L=0 Nsemic=0 Cnfigmx=2
435
n=1 nzeta=1 polorb=0
436
splnorm: 0.15000
437
vcte: 0.0000
438
rinn: 0.0000
439
qcoe: 0.0000
440
qyuk: 0.0000
441
qwid: 0.10000E-01
442
rcs: 0.0000
443
lambdas: 1.0000
444
L=1 Nsemic=0 Cnfigmx=2
445
n=1 nzeta=1 polorb=0
446
splnorm: 0.15000
447
vcte: 0.0000
448
rinn: 0.0000
449
qcoe: 0.0000
450
qyuk: 0.0000
451
qwid: 0.10000E-01
452
rcs: 0.0000
453
lambdas: 1.0000
454
-------------------------------------------------------------------------------
455
L=0 Nkbl=1 erefs: 0.17977+309
456
L=1 Nkbl=1 erefs: 0.17977+309
457
L=2 Nkbl=1 erefs: 0.17977+309
458
===============================================================================
459
</basis_specs>
460
461
atom: Called for O (Z = 8)
462
463
read_vps: Pseudopotential generation method:
464
read_vps: ATM3 Troullier-Martins
465
Total valence charge: 6.00000
466
467
xc_check: Exchange-correlation functional:
468
xc_check: GGA Perdew, Burke & Ernzerhof 1996
469
xc_check: WARNING: Pseudopotential generated with LDA CA functional
470
V l=0 = -2*Zval/r beyond r= 1.1278
471
V l=1 = -2*Zval/r beyond r= 1.1278
472
V l=2 = -2*Zval/r beyond r= 1.1278
473
All V_l potentials equal beyond r= 1.1278
474
This should be close to max(r_c) in ps generation
475
All pots = -2*Zval/r beyond r= 1.1278
476
477
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
478
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
479
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
480
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
481
GHOST: No ghost state for L = 0
482
GHOST: No ghost state for L = 1
483
GHOST: No ghost state for L = 2
484
485
KBgen: Kleinman-Bylander projectors:
486
l= 0 rc= 1.294105 el= -1.764717 Ekb= 9.120606 kbcos= 0.329038
487
l= 1 rc= 1.294105 el= -0.698441 Ekb= -8.119783 kbcos= -0.400859
488
l= 2 rc= 1.448233 el= 0.002031 Ekb= -2.039067 kbcos= -0.003490
489
490
KBgen: Total number of Kleinman-Bylander projectors: 9
491
atom: -------------------------------------------------------------------------
492
493
atom: SANKEY-TYPE ORBITALS:
494
495
SPLIT: Orbitals with angular momentum L= 0
496
497
SPLIT: Basis orbitals for state 2s
498
499
SPLIT: PAO cut-off radius determined from an
500
SPLIT: energy shift= 0.005000 Ry
501
502
izeta = 1
503
lambda = 1.000000
504
rc = 3.840021
505
energy = -1.760159
506
kinetic = 1.577570
507
potential(screened) = -3.337729
508
potential(ionic) = -11.245574
509
510
SPLIT: Orbitals with angular momentum L= 1
511
512
SPLIT: Basis orbitals for state 2p
513
514
SPLIT: PAO cut-off radius determined from an
515
SPLIT: energy shift= 0.005000 Ry
516
517
izeta = 1
518
lambda = 1.000000
519
rc = 4.690281
520
energy = -0.693807
521
kinetic = 4.951026
522
potential(screened) = -5.644833
523
potential(ionic) = -13.360775
524
atom: Total number of Sankey-type orbitals: 4
525
526
atm_pop: Valence configuration (for local Pseudopot. screening):
527
2s( 2.00)
528
2p( 4.00)
529
Vna: chval, zval: 6.00000 6.00000
530
531
Vna: Cut-off radius for the neutral-atom potential: 4.690281
532
533
atom: _________________________________________________________________________
534
535
<basis_specs>
536
===============================================================================
537
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
538
Lmxo=0 Lmxkb= 1 BasisType=split Semic=F
539
L=0 Nsemic=0 Cnfigmx=1
540
n=1 nzeta=1 polorb=0
541
splnorm: 0.15000
542
vcte: 0.0000
543
rinn: 0.0000
544
qcoe: 0.0000
545
qyuk: 0.0000
546
qwid: 0.10000E-01
547
rcs: 0.0000
548
lambdas: 1.0000
549
-------------------------------------------------------------------------------
550
L=0 Nkbl=1 erefs: 0.17977+309
551
L=1 Nkbl=1 erefs: 0.17977+309
552
===============================================================================
553
</basis_specs>
554
555
atom: Called for H (Z = 1)
556
557
read_vps: Pseudopotential generation method:
558
read_vps: ATM3 Troullier-Martins
559
Total valence charge: 1.00000
560
561
xc_check: Exchange-correlation functional:
562
xc_check: GGA Perdew, Burke & Ernzerhof 1996
563
xc_check: WARNING: Pseudopotential generated with LDA CA functional
564
V l=0 = -2*Zval/r beyond r= 1.2343
565
V l=1 = -2*Zval/r beyond r= 1.2189
566
All V_l potentials equal beyond r= 1.2343
567
This should be close to max(r_c) in ps generation
568
All pots = -2*Zval/r beyond r= 1.2343
569
570
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
571
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
572
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
573
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
574
GHOST: No ghost state for L = 0
575
GHOST: No ghost state for L = 1
576
577
KBgen: Kleinman-Bylander projectors:
578
l= 0 rc= 1.364359 el= -0.488086 Ekb= -2.002077 kbcos= -0.347561
579
l= 1 rc= 1.434438 el= 0.001075 Ekb= -0.501617 kbcos= -0.021754
580
581
KBgen: Total number of Kleinman-Bylander projectors: 4
582
atom: -------------------------------------------------------------------------
583
584
atom: SANKEY-TYPE ORBITALS:
585
586
SPLIT: Orbitals with angular momentum L= 0
587
588
SPLIT: Basis orbitals for state 1s
589
590
SPLIT: PAO cut-off radius determined from an
591
SPLIT: energy shift= 0.005000 Ry
592
593
izeta = 1
594
lambda = 1.000000
595
rc = 5.752124
596
energy = -0.483195
597
kinetic = 0.910393
598
potential(screened) = -1.393588
599
potential(ionic) = -1.904645
600
atom: Total number of Sankey-type orbitals: 1
601
602
atm_pop: Valence configuration (for local Pseudopot. screening):
603
1s( 1.00)
604
Vna: chval, zval: 1.00000 1.00000
605
606
Vna: Cut-off radius for the neutral-atom potential: 5.752124
607
608
atom: _________________________________________________________________________
609
610
<basis_specs>
611
===============================================================================
612
Au Z= 79 Mass= 196.97 Charge= 0.17977+309
613
Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
614
L=0 Nsemic=0 Cnfigmx=6
615
n=1 nzeta=1 polorb=0
616
splnorm: 0.15000
617
vcte: 0.0000
618
rinn: 0.0000
619
qcoe: 0.0000
620
qyuk: 0.0000
621
qwid: 0.10000E-01
622
rcs: 0.0000
623
lambdas: 1.0000
624
L=1 Nsemic=0 Cnfigmx=6
625
L=2 Nsemic=0 Cnfigmx=5
626
n=1 nzeta=1 polorb=0
627
splnorm: 0.15000
628
vcte: 0.0000
629
rinn: 0.0000
630
qcoe: 0.0000
631
qyuk: 0.0000
632
qwid: 0.10000E-01
633
rcs: 0.0000
634
lambdas: 1.0000
635
-------------------------------------------------------------------------------
636
L=0 Nkbl=1 erefs: 0.17977+309
637
L=1 Nkbl=1 erefs: 0.17977+309
638
L=2 Nkbl=1 erefs: 0.17977+309
639
L=3 Nkbl=1 erefs: 0.17977+309
640
===============================================================================
641
</basis_specs>
642
643
atom: Called for Au (Z = 79)
644
645
read_vps: Pseudopotential generation method:
646
read_vps: ATM3 Troullier-Martins
647
Total valence charge: 11.00000
648
649
xc_check: Exchange-correlation functional:
650
xc_check: GGA Perdew, Burke & Ernzerhof 1996
651
xc_check: WARNING: Pseudopotential generated with LDA CA functional
652
V l=0 = -2*Zval/r beyond r= 3.7361
653
V l=1 = -2*Zval/r beyond r= 3.7361
654
V l=2 = -2*Zval/r beyond r= 3.7361
655
V l=3 = -2*Zval/r beyond r= 3.7361
656
All V_l potentials equal beyond r= 2.2946
657
This should be close to max(r_c) in ps generation
658
All pots = -2*Zval/r beyond r= 3.7361
659
Using large-core scheme for Vlocal
660
661
atom: Estimated core radius 3.73611
662
663
atom: Including non-local core corrections could be a good idea
664
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 4.07775
665
atom: Maximum radius for r*vlocal+2*Zval: 3.78310
666
GHOST: No ghost state for L = 0
667
GHOST: No ghost state for L = 1
668
GHOST: No ghost state for L = 2
669
GHOST: No ghost state for L = 3
670
671
KBgen: Kleinman-Bylander projectors:
672
l= 0 rc= 2.382235 el= -0.432951 Ekb= 4.523684 kbcos= 0.277931
673
l= 1 rc= 2.382235 el= -0.057542 Ekb= 2.566494 kbcos= 0.219539
674
l= 2 rc= 2.382235 el= -0.543021 Ekb= -5.024865 kbcos= -0.682686
675
l= 3 rc= 2.382235 el= 0.003083 Ekb= -2.075137 kbcos= -0.012799
676
677
KBgen: Total number of Kleinman-Bylander projectors: 16
678
atom: -------------------------------------------------------------------------
679
680
atom: SANKEY-TYPE ORBITALS:
681
682
SPLIT: Orbitals with angular momentum L= 0
683
684
SPLIT: Basis orbitals for state 6s
685
686
SPLIT: PAO cut-off radius determined from an
687
SPLIT: energy shift= 0.005000 Ry
688
689
izeta = 1
690
lambda = 1.000000
691
rc = 7.246712
692
energy = -0.428382
693
kinetic = 0.368903
694
potential(screened) = -0.797286
695
potential(ionic) = -8.432228
696
697
SPLIT: Orbitals with angular momentum L= 2
698
699
SPLIT: Basis orbitals for state 5d
700
701
SPLIT: PAO cut-off radius determined from an
702
SPLIT: energy shift= 0.005000 Ry
703
704
izeta = 1
705
lambda = 1.000000
706
rc = 5.106662
707
energy = -0.538622
708
kinetic = 4.915102
709
potential(screened) = -5.453724
710
potential(ionic) = -16.218431
711
atom: Total number of Sankey-type orbitals: 6
712
713
atm_pop: Valence configuration (for local Pseudopot. screening):
714
6s( 1.00)
715
6p( 0.00)
716
5d(10.00)
717
Vna: chval, zval: 11.00000 11.00000
718
719
Vna: Cut-off radius for the neutral-atom potential: 7.246712
720
721
atom: _________________________________________________________________________
722
723
prinput: Basis input ----------------------------------------------------------
724
725
PAO.BasisType split
726
727
%block ChemicalSpeciesLabel
728
1 6 C_2 # Species index, atomic number, species label
729
2 8 O # Species index, atomic number, species label
730
3 1 H # Species index, atomic number, species label
731
4 79 Au # Species index, atomic number, species label
732
%endblock ChemicalSpeciesLabel
733
734
%block PAO.Basis # Define Basis set
735
C_2 2 # Species label, number of l-shells
736
n=2 0 1 # n, l, Nzeta
737
4.870
738
1.000
739
n=2 1 1 # n, l, Nzeta
740
5.949
741
1.000
742
O 2 # Species label, number of l-shells
743
n=2 0 1 # n, l, Nzeta
744
3.840
745
1.000
746
n=2 1 1 # n, l, Nzeta
747
4.690
748
1.000
749
H 1 # Species label, number of l-shells
750
n=1 0 1 # n, l, Nzeta
751
5.752
752
1.000
753
Au 2 # Species label, number of l-shells
754
n=6 0 1 # n, l, Nzeta
755
7.247
756
1.000
757
n=5 2 1 # n, l, Nzeta
758
5.107
759
1.000
760
%endblock PAO.Basis
761
762
prinput: ----------------------------------------------------------------------
763
764
Dumping basis to NetCDF file C_2.ion.nc
765
Dumping basis to NetCDF file O.ion.nc
766
Dumping basis to NetCDF file H.ion.nc
767
Dumping basis to NetCDF file Au.ion.nc
768
coor: Atomic-coordinates input format = Cartesian coordinates
769
coor: (in Angstroms)
770
771
siesta: Atomic coordinates (Bohr) and species
772
siesta: 22.24250 38.54039 13.30024 4 1
773
siesta: 2.65942 4.54848 13.33710 4 2
774
siesta: 2.65662 1.31311 8.73443 4 3
775
siesta: 22.28388 6.27325 8.76369 4 4
776
siesta: 0.00000 3.18921 4.47460 4 5
777
siesta: 2.76194 7.97303 4.47460 4 6
778
siesta: 0.00000 0.00000 0.00000 4 7
779
siesta: 2.76194 4.78382 0.00000 4 8
780
siesta: 22.25898 9.46870 13.26138 4 9
781
siesta: 2.59458 14.26766 13.35850 4 10
782
siesta: 2.70616 11.08041 8.88319 4 11
783
siesta: 22.24758 15.92017 8.81925 4 12
784
siesta: 0.00000 12.75685 4.47460 4 13
785
siesta: 2.76194 17.54066 4.47460 4 14
786
siesta: 0.00000 9.56763 0.00000 4 15
787
siesta: 2.76194 14.35145 0.00000 4 16
788
siesta: 22.23678 19.13133 13.42695 4 17
789
siesta: 2.71682 23.91699 13.48568 4 18
790
siesta: 2.63617 20.73710 8.89876 4 19
791
siesta: 22.29234 25.53857 8.77794 4 20
792
siesta: 0.00000 22.32448 4.47460 4 21
793
siesta: 2.76194 27.10830 4.47460 4 22
794
siesta: 0.00000 19.13527 0.00000 4 23
795
siesta: 2.76194 23.91909 0.00000 4 24
796
siesta: 22.27545 28.80189 13.16000 4 25
797
siesta: 2.61373 33.65775 13.18624 4 26
798
siesta: 2.71466 30.35791 8.82386 4 27
799
siesta: 22.23185 35.26136 8.78333 4 28
800
siesta: 0.00000 31.89212 4.47460 4 29
801
siesta: 2.76194 36.67594 4.47460 4 30
802
siesta: 0.00000 28.70291 0.00000 4 31
803
siesta: 2.76194 33.48672 0.00000 4 32
804
siesta: 5.45113 38.56751 13.19731 4 33
805
siesta: 8.23569 4.58126 13.39058 4 34
806
siesta: 8.27003 1.27854 8.70599 4 35
807
siesta: 5.47752 6.18274 8.90478 4 36
808
siesta: 5.52388 3.18921 4.47460 4 37
809
siesta: 8.28582 7.97303 4.47460 4 38
810
siesta: 5.52388 0.00000 0.00000 4 39
811
siesta: 8.28582 4.78382 0.00000 4 40
812
siesta: 5.44381 9.41012 13.41205 4 41
813
siesta: 8.22888 14.37207 13.22539 4 42
814
siesta: 8.23606 11.03167 8.85501 4 43
815
siesta: 5.42454 15.91315 8.85273 4 44
816
siesta: 5.52388 12.75685 4.47460 4 45
817
siesta: 8.28582 17.54066 4.47460 4 46
818
siesta: 5.52388 9.56763 0.00000 4 47
819
siesta: 8.28582 14.35145 0.00000 4 48
820
siesta: 5.42670 19.15184 13.29401 4 49
821
siesta: 8.29653 24.00094 13.47557 4 50
822
siesta: 8.28841 20.69926 8.87787 4 51
823
siesta: 5.47120 25.47033 8.91527 4 52
824
siesta: 5.52388 22.32448 4.47460 4 53
825
siesta: 8.28582 27.10830 4.47460 4 54
826
siesta: 5.52388 19.13527 0.00000 4 55
827
siesta: 8.28582 23.91909 0.00000 4 56
828
siesta: 5.51511 28.80662 13.26857 4 57
829
siesta: 8.30958 33.73632 13.24359 4 58
830
siesta: 8.30998 30.32466 8.86126 4 59
831
siesta: 5.47923 35.20769 8.84154 4 60
832
siesta: 5.52388 31.89212 4.47460 4 61
833
siesta: 8.28582 36.67594 4.47460 4 62
834
siesta: 5.52388 28.70291 0.00000 4 63
835
siesta: 8.28582 33.48672 0.00000 4 64
836
siesta: 11.09038 38.54576 13.21056 4 65
837
siesta: 13.80853 4.48030 13.40511 4 66
838
siesta: 13.89352 1.28870 8.74923 4 67
839
siesta: 11.04893 6.14890 8.89697 4 68
840
siesta: 11.04775 3.18921 4.47460 4 69
841
siesta: 13.80969 7.97303 4.47460 4 70
842
siesta: 11.04775 0.00000 0.00000 4 71
843
siesta: 13.80969 4.78382 0.00000 4 72
844
siesta: 11.02430 9.45093 13.22820 4 73
845
siesta: 13.90806 14.28605 13.25282 4 74
846
siesta: 13.83948 11.07753 8.82269 4 75
847
siesta: 11.06431 15.90252 8.85321 4 76
848
siesta: 11.04775 12.75685 4.47460 4 77
849
siesta: 13.80969 17.54066 4.47460 4 78
850
siesta: 11.04775 9.56763 0.00000 4 79
851
siesta: 13.80969 14.35145 0.00000 4 80
852
siesta: 11.10115 19.19236 13.35308 4 81
853
siesta: 13.85021 23.96294 13.41176 4 82
854
siesta: 13.88339 20.72660 8.89280 4 83
855
siesta: 11.03870 25.51078 8.90319 4 84
856
siesta: 11.04775 22.32448 4.47460 4 85
857
siesta: 13.80969 27.10830 4.47460 4 86
858
siesta: 11.04775 19.13527 0.00000 4 87
859
siesta: 13.80969 23.91909 0.00000 4 88
860
siesta: 11.09083 28.81037 13.42836 4 89
861
siesta: 13.90827 33.64950 13.40721 4 90
862
siesta: 13.83540 30.36889 8.89206 4 91
863
siesta: 11.10248 35.22007 8.84944 4 92
864
siesta: 11.04775 31.89212 4.47460 4 93
865
siesta: 13.80969 36.67594 4.47460 4 94
866
siesta: 11.04775 28.70291 0.00000 4 95
867
siesta: 13.80969 33.48672 0.00000 4 96
868
siesta: 16.68791 38.51365 13.33795 4 97
869
siesta: 19.50979 4.56475 13.08304 4 98
870
siesta: 19.47386 1.28732 8.63398 4 99
871
siesta: 16.59598 6.17215 8.84397 4 100
872
siesta: 16.57163 3.18921 4.47460 4 101
873
siesta: 19.33357 7.97303 4.47460 4 102
874
siesta: 16.57163 0.00000 0.00000 4 103
875
siesta: 19.33357 4.78382 0.00000 4 104
876
siesta: 16.63998 9.40424 13.15509 4 105
877
siesta: 19.48790 14.35105 13.39564 4 106
878
siesta: 19.47315 11.10579 8.78934 4 107
879
siesta: 16.67766 15.91986 8.87898 4 108
880
siesta: 16.57163 12.75685 4.47460 4 109
881
siesta: 19.33357 17.54066 4.47460 4 110
882
siesta: 16.57163 9.56763 0.00000 4 111
883
siesta: 19.33357 14.35145 0.00000 4 112
884
siesta: 16.68858 19.16276 13.42236 4 113
885
siesta: 19.47124 24.00171 13.16753 4 114
886
siesta: 19.46641 20.71074 8.80034 4 115
887
siesta: 16.61520 25.54821 8.84984 4 116
888
siesta: 16.57163 22.32448 4.47460 4 117
889
siesta: 19.33357 27.10830 4.47460 4 118
890
siesta: 16.57163 19.13527 0.00000 4 119
891
siesta: 19.33357 23.91909 0.00000 4 120
892
siesta: 16.65515 28.85419 13.28989 4 121
893
siesta: 19.45034 33.73180 13.36801 4 122
894
siesta: 19.46396 30.39531 8.77894 4 123
895
siesta: 16.64868 35.20839 8.89192 4 124
896
siesta: 16.57163 31.89212 4.47460 4 125
897
siesta: 19.33357 36.67594 4.47460 4 126
898
siesta: 16.57163 28.70291 0.00000 4 127
899
siesta: 19.33357 33.48672 0.00000 4 128
900
siesta: 4.97922 29.76095 18.89727 1 129
901
siesta: 1.83121 33.28265 18.89727 1 130
902
siesta: 4.39268 32.40535 18.89727 1 131
903
siesta: 6.40763 34.21313 18.89727 1 132
904
siesta: 1.37039 35.91190 18.89727 1 133
905
siesta: 3.34320 37.66061 18.89727 1 134
906
siesta: 7.54287 29.00815 18.89727 1 135
907
siesta: 9.49542 30.77629 18.89727 1 136
908
siesta: 8.95813 33.37144 18.89727 1 137
909
siesta: 5.85706 36.83884 18.89727 1 138
910
siesta: 11.02191 35.19985 18.89727 1 139
911
siesta: 7.89389 38.69028 18.89727 1 140
912
siesta: 2.93124 27.93373 18.89727 1 141
913
siesta: 22.17463 31.45402 18.89727 1 142
914
siesta: 0.36973 28.81051 18.89727 1 143
915
siesta: 20.75263 26.99514 18.89727 1 144
916
siesta: 19.61187 32.20269 18.89727 1 145
917
siesta: 17.66285 30.42200 18.89727 1 146
918
siesta: 3.40563 25.30670 18.89727 1 147
919
siesta: 1.43455 23.54981 18.89727 1 148
920
siesta: 21.31121 24.37153 18.89727 1 149
921
siesta: 18.20300 27.82938 18.89727 1 150
922
siesta: 19.28302 22.51450 18.89727 1 151
923
siesta: 16.14546 25.98938 18.89727 1 152
924
siesta: 14.15369 13.80147 18.89727 1 153
925
siesta: 11.03241 10.25237 18.89727 1 154
926
siesta: 11.59881 12.90000 18.89727 1 155
927
siesta: 9.56832 14.68980 18.89727 1 156
928
siesta: 8.47569 9.47429 18.89727 1 157
929
siesta: 6.50774 11.22484 18.89727 1 158
930
siesta: 14.59221 16.43525 18.89727 1 159
931
siesta: 12.60238 18.16958 18.89727 1 160
932
siesta: 10.09622 17.32283 18.89727 1 161
933
siesta: 7.02722 13.82422 18.89727 1 162
934
siesta: 8.04421 19.15585 18.89727 1 163
935
siesta: 4.95286 15.63596 18.89727 1 164
936
siesta: 16.22210 11.98981 18.89727 1 165
937
siesta: 13.09657 8.44273 18.89727 1 166
938
siesta: 15.65112 9.34400 18.89727 1 167
939
siesta: 17.67905 7.54762 18.89727 1 168
940
siesta: 12.64644 5.81499 18.89727 1 169
941
siesta: 14.63475 4.07614 18.89727 1 170
942
siesta: 18.77865 12.75832 18.89727 1 171
943
siesta: 20.74242 10.99440 18.89727 1 172
944
siesta: 20.22190 8.39988 18.89727 1 173
945
siesta: 17.14174 4.92237 18.92229 1 174
946
siesta: 22.29215 6.57436 18.89727 1 175
947
siesta: 19.18039 3.08234 18.89727 1 176
948
siesta: 10.37438 37.76210 18.97947 2 177
949
siesta: 7.64527 2.20940 18.91549 2 178
950
siesta: 13.29116 34.70688 18.88783 2 179
951
siesta: 16.80626 23.42962 19.02416 2 180
952
siesta: 13.87431 26.46740 18.90784 2 181
953
siesta: 19.54744 20.20379 18.87432 2 182
954
siesta: 5.57536 18.20209 19.00884 2 183
955
siesta: 2.68620 15.12639 18.86489 2 184
956
siesta: 8.26881 21.46784 18.90824 2 185
957
siesta: 21.65043 4.00949 19.02252 2 186
958
siesta: 18.92237 0.77238 18.84821 2 187
959
siesta: 2.16354 7.06674 18.90763 2 188
960
siesta: 2.93836 0.88806 18.95492 3 189
961
siesta: 11.44464 30.12136 18.96279 3 190
962
siesta: 21.84933 36.65446 18.95238 3 191
963
siesta: 8.05439 27.01809 18.96151 3 192
964
siesta: 15.71304 31.07158 18.96231 3 193
965
siesta: 1.84532 21.53366 18.97388 3 194
966
siesta: 19.09285 34.18976 19.01156 3 195
967
siesta: 5.32221 24.56704 18.97562 3 196
968
siesta: 4.56491 10.55244 18.97282 3 197
969
siesta: 12.98895 20.19010 18.97275 3 198
970
siesta: 7.98352 7.47886 18.96289 3 199
971
siesta: 16.50394 17.19098 18.95427 3 200
972
siesta: 14.24701 2.05525 18.96218 3 201
973
siesta: 0.29043 11.66320 18.95964 3 202
974
siesta: 10.73579 5.05654 18.95025 3 203
975
siesta: 19.27943 14.74999 19.01846 3 204
976
977
siesta: System type = slab
978
979
initatomlists: Number of atoms, orbitals, and projectors: 204 1024 2652
980
981
siesta: ******************** Simulation parameters ****************************
982
siesta:
983
siesta: The following are some of the parameters of the simulation.
984
siesta: A complete list of the parameters used, including default values,
985
siesta: can be found in file out.fdf
986
siesta:
987
redata: Non-Collinear-spin run = F
988
redata: SpinPolarized (Up/Down) run = F
989
redata: Number of spin components = 1
990
redata: Long output = F
991
redata: Number of Atomic Species = 4
992
redata: Charge density info will appear in .RHO file
993
redata: Write Mulliken Pop. = NO
994
redata: Matel table size (NRTAB) = 1024
995
redata: Mesh Cutoff = 225.0000 Ry
996
redata: Net charge of the system = 0.0000 |e|
997
redata: Min. number of SCF Iter = 0
998
redata: Max. number of SCF Iter = 200
999
redata: Mix DM or H after convergence = F
1000
redata: Recompute H after scf cycle = F
1001
redata: Performing Pulay mixing using = 10 iterations
1002
redata: Mix DM in first SCF step ? = F
1003
redata: Write Pulay info on disk? = F
1004
redata: Discard 1st Pulay DM after kick = F
1005
redata: New DM Mixing Weight = 0.1000
1006
redata: New DM Occupancy tolerance = 0.000000000001
1007
redata: No kicks to SCF
1008
redata: DM Mixing Weight for Kicks = 0.5000
1009
redata: DM Tolerance for SCF = 0.000100
1010
redata: Require (free) Energy convergence in SCF = F
1011
redata: DM (free)Energy tolerance for SCF = 0.000010 eV
1012
redata: Require Harris convergence for SCF = F
1013
redata: DM Harris energy tolerance for SCF = 0.000010 eV
1014
redata: Using Saved Data (generic) = F
1015
redata: Use continuation files for DM = T
1016
redata: Neglect nonoverlap interactions = F
1017
redata: Method of Calculation = Diagonalization
1018
redata: Divide and Conquer = T
1019
redata: Electronic Temperature = 0.0019 Ry
1020
redata: Fix the spin of the system = F
1021
redata: Dynamics option = Single-point calculation
1022
redata: ***********************************************************************
1023
Total number of electrons: 1688.000000
1024
Total ionic charge: 1688.000000
1025
1026
* ProcessorY, Blocksize: 2 24
1027
1028
1029
* Orbital distribution balance (max,min): 144 120
1030
1031
Kpoints in: 1 . Kpoints trimmed: 1
1032
1033
siesta: k-grid: Number of k-points = 1
1034
siesta: k-grid: Cutoff (effective) = 5.926 Ang
1035
siesta: k-grid: Supercell and displacements
1036
siesta: k-grid: 1 0 0 0.000
1037
siesta: k-grid: 0 1 0 0.000
1038
siesta: k-grid: 0 0 1 0.000
1039
1040
====================================
1041
Single-point calculation
1042
====================================
1043
1044
outcell: Unit cell vectors (Ang):
1045
11.851110 0.000000 0.000000
1046
0.000000 20.526700 0.000000
1047
0.000000 0.000000 50.000000
1048
1049
outcell: Cell vector modules (Ang) : 11.851110 20.526700 50.000000
1050
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1051
outcell: Cell volume (Ang**3) : 12163.2090
1052
Gamma-point calculation with multiply-connected orbital pairs
1053
Folding of H and S implicitly performed
1054
New_DM. Step: 1
1055
Initializing Density Matrix...
1056
New grid distribution: 1
1057
1 1: 54 1: 48 1: 60
1058
2 1: 54 1: 48 61: 120
1059
3 1: 54 1: 48 121: 180
1060
4 1: 54 1: 48 181: 240
1061
5 1: 54 49: 96 1: 60
1062
6 1: 54 49: 96 61: 120
1063
7 1: 54 49: 96 121: 180
1064
8 1: 54 49: 96 181: 240
1065
1066
InitMesh: MESH = 108 x 192 x 480 = 9953280
1067
InitMesh: (bp) = 54 x 96 x 240 = 1244160
1068
InitMesh: Mesh cutoff (required, used) = 225.000 229.526 Ry
1069
ExtMesh (bp) on 0 = 126 x 120 x 136 = 2056320
1070
New grid distribution: 2
1071
1 1: 54 1: 48 29: 43
1072
2 1: 54 1: 48 44: 240
1073
3 1: 54 49: 96 1: 15
1074
4 1: 54 49: 96 16: 28
1075
5 1: 54 49: 96 29: 43
1076
6 1: 54 49: 96 44: 240
1077
7 1: 54 1: 48 1: 15
1078
8 1: 54 1: 48 16: 28
1079
New grid distribution: 3
1080
1 1: 54 1: 48 41: 60
1081
2 1: 54 1: 48 61: 240
1082
3 1: 54 49: 96 1: 20
1083
4 1: 54 49: 96 21: 40
1084
5 1: 54 49: 96 41: 60
1085
6 1: 54 49: 96 61: 240
1086
7 1: 54 1: 48 1: 20
1087
8 1: 54 1: 48 21: 40
1088
Setting up quadratic distribution...
1089
ExtMesh (bp) on 0 = 126 x 120 x 91 = 1375920
1090
PhiOnMesh: Number of (b)points on node 0 = 38880
1091
PhiOnMesh: nlist on node 0 = 1424570
1092
1093
stepf: Fermi-Dirac step function
1094
1095
siesta: Program's energy decomposition (eV):
1096
siesta: Ebs = -12509.974530
1097
siesta: Eions = 174723.839703
1098
siesta: Ena = 14245.060025
1099
siesta: Ekin = 94646.647201
1100
siesta: Enl = -40771.700782
1101
siesta: DEna = 0.000011
1102
siesta: DUscf = 0.000000
1103
siesta: DUext = 0.000000
1104
siesta: Exc = -22307.739489
1105
siesta: eta*DQ = 0.000000
1106
siesta: Emadel = 0.000000
1107
siesta: Emeta = 0.000000
1108
siesta: Emolmec = 0.000000
1109
siesta: Ekinion = 0.000000
1110
siesta: Eharris = -128782.872382
1111
siesta: Etot = -128911.572736
1112
siesta: FreeEng = -128911.626888
1113
1114
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1115
scf: 1 -128782.8724 -128911.5727 -128911.6269 1.48401 -2.2045
1116
timer: Routine,Calls,Time,% = IterSCF 1 3.309 32.46
1117
scf: 2 -139148.0553 -127532.1431 -127532.1474 2.89179 38.0626
1118
scf: 3 -129471.9108 -128770.3385 -128770.4811 2.73995 -2.4258
1119
scf: 4 -130023.8020 -128738.8508 -128738.9677 2.79921 0.2249
1120
scf: 5 -130785.8355 -128687.8438 -128687.9213 2.81585 3.1280
1121
scf: 6 -134252.5409 -128343.7121 -128343.7248 2.87630 18.5858
1122
scf: 7 -135376.5453 -128207.0774 -128207.0945 2.91444 23.8174
1123
scf: 8 -137709.7217 -127871.7647 -127871.7757 2.99343 33.7957
1124
scf: 9 -149724.2903 -125255.6989 -125255.7442 3.45115 81.9864
1125
scf: 10 -155069.0030 -123698.4745 -123698.5484 3.64607101.4086
1126
scf: 11 -155005.6943 -123718.1069 -123718.1791 3.64377101.1860
1127
scf: 12 -226756.8843 -116073.8502 -116073.9076 6.36238152.3644
1128
scf: 13 -215507.4769 -118193.8677 -118193.9629 6.04197136.6520
1129
scf: 14 -177078.4967 -124443.1994 -124443.3659 5.65615 79.8022
1130
scf: 15 -179762.8166 -124236.1360 -124236.2310 5.77615 83.2369
1131
scf: 16 -183194.3350 -123688.0927 -123688.1724 5.84321 88.3213
1132
scf: 17 -178841.1770 -123975.2935 -123975.3944 5.83988 81.6461
1133
scf: 18 -158528.9852 -125283.6902 -125283.9097 5.63973 57.0121
1134
scf: 19 -155493.7130 -125609.7267 -125610.1391 5.57883 52.1301
1135
scf: 20 -145510.8362 -126421.2535 -126421.3879 5.43940 42.0574
1136
scf: 21 -143622.1298 -126499.0771 -126499.2887 5.39161 40.3807
1137
scf: 22 -147819.4199 -123217.5311 -123217.5365 5.08854 90.4156
1138
scf: 23 -138850.0929 -125963.1842 -125963.2580 3.89443 48.0432
1139
scf: 24 -137304.6163 -125944.1589 -125944.3555 3.26857 54.5863
1140
scf: 25 -136863.2021 -126156.2384 -126156.5001 3.29260 51.9081
1141
scf: 26 -136760.6534 -126170.1118 -126170.3393 3.26826 51.5185
1142
scf: 27 -135656.5175 -126564.4059 -126564.5803 3.17489 45.3777
1143
scf: 28 -135174.1727 -126599.1532 -126599.4059 3.07171 42.4245
1144
scf: 29 -133970.8777 -127013.3387 -127013.5878 2.77869 34.2685
1145
scf: 30 -133573.4535 -126995.3862 -126995.5527 2.83832 30.9891
1146
scf: 31 -131696.7610 -127412.4809 -127412.6180 2.40584 17.7936
1147
scf: 32 -131493.7886 -127260.2625 -127260.3468 2.89912 17.3716
1148
scf: 33 -130093.1981 -127478.8292 -127479.0803 2.43208 6.7085
1149
scf: 34 -129422.3614 -127707.5532 -127707.6598 2.18592 -0.3243
1150
scf: 35 -129365.9061 -127718.5960 -127718.7156 2.02338 -1.2124
1151
scf: 36 -129310.3613 -127770.4747 -127770.6452 1.91237 -2.9129
1152
scf: 37 -129213.8500 -127802.6813 -127802.7588 1.97587 -3.3495
1153
scf: 38 -129215.3425 -127821.1922 -127821.4686 1.86351 -4.6026
1154
scf: 39 -129178.8265 -127850.4723 -127850.6134 1.80945 -3.7143
1155
scf: 40 -129085.7594 -127866.8763 -127867.0071 1.86095 -4.9547
1156
scf: 41 -129056.2375 -127898.0084 -127898.1569 1.77179 -4.4797
1157
scf: 42 -128924.3224 -127906.6125 -127906.6984 1.89365 -4.6518
1158
scf: 43 -128830.4659 -127938.4515 -127938.6087 1.73394 -5.0549
1159
scf: 44 -128813.5746 -127955.1860 -127955.1992 1.63785 -5.2249
1160
scf: 45 -128817.2297 -127956.3149 -127956.3474 1.66129 -5.2333
1161
scf: 46 -128807.6989 -127972.3420 -127972.4859 1.66850 -5.3679
1162
scf: 47 -128833.1440 -127988.9935 -127989.0904 1.64823 -5.4236
1163
scf: 48 -128823.6636 -128007.9154 -128007.9909 1.62481 -5.4274
1164
scf: 49 -128880.8958 -128032.4620 -128032.5886 1.61115 -5.4747
1165
scf: 50 -128847.2003 -128059.9191 -128060.0346 1.63118 -5.3540
1166
scf: 51 -128861.1494 -128096.2542 -128096.3607 1.47673 -5.2160
1167
scf: 52 -128848.1272 -128203.4035 -128203.5210 1.91450 -4.6515
1168
scf: 53 -128811.2543 -128263.3308 -128263.3737 1.52375 -5.1641
1169
scf: 54 -128778.6525 -128367.0482 -128367.1472 1.40449 -5.2687
1170
scf: 55 -128774.4636 -128394.4428 -128394.5808 1.38576 -5.2809
1171
scf: 56 -128764.0393 -128379.6481 -128379.7566 1.29698 -5.0924
1172
scf: 57 -128759.0888 -128399.7087 -128399.8136 1.32350 -5.0548
1173
scf: 58 -128746.5191 -128433.2020 -128433.3180 1.23041 -5.0160
1174
scf: 59 -128723.7072 -128463.9487 -128464.0386 0.96202 -4.8601
1175
scf: 60 -128719.4823 -128494.3162 -128494.3548 0.98502 -4.6636
1176
scf: 61 -128712.3080 -128515.3833 -128515.4570 1.19138 -4.6392
1177
scf: 62 -128710.2496 -128549.9221 -128549.9434 1.08305 -4.5965
1178
scf: 63 -128706.6720 -128619.5224 -128619.5363 1.34733 -4.4283
1179
scf: 64 -128704.8987 -128650.8237 -128650.8410 1.05751 -4.5185
1180
scf: 65 -128703.5739 -128698.4977 -128698.5571 0.83583 -4.6353
1181
scf: 66 -128702.8249 -128705.1121 -128705.2610 0.67326 -4.7228
1182
scf: 67 -128701.8525 -128705.4057 -128705.4505 0.62967 -4.6751
1183
scf: 68 -128701.6021 -128699.5968 -128699.7064 0.38232 -4.6772
1184
scf: 69 -128701.5150 -128697.5178 -128697.5507 0.19210 -4.6439
1185
scf: 70 -128701.4377 -128697.5872 -128697.6198 0.09101 -4.6512
1186
scf: 71 -128701.3453 -128697.1332 -128697.1812 0.05888 -4.6691
1187
scf: 72 -128701.2997 -128697.8917 -128697.9547 0.03748 -4.6740
1188
scf: 73 -128701.3091 -128699.3236 -128699.3791 0.02845 -4.6687
1189
scf: 74 -128701.2661 -128700.3141 -128700.3946 0.01641 -4.6676
1190
scf: 75 -128701.2646 -128700.9493 -128701.0298 0.01371 -4.6679
1191
scf: 76 -128701.2590 -128701.5741 -128701.6586 0.01129 -4.6683
1192
scf: 77 -128701.2519 -128702.6611 -128702.7528 0.01473 -4.6677
1193
scf: 78 -128701.2584 -128702.6759 -128702.7594 0.00899 -4.6683
1194
scf: 79 -128701.2556 -128702.7439 -128702.8295 0.00894 -4.6709
1195
scf: 80 -128701.2540 -128702.3055 -128702.3926 0.00715 -4.6695
1196
scf: 81 -128701.2583 -128701.7243 -128701.8069 0.00339 -4.6692
1197
scf: 82 -128701.2565 -128701.5768 -128701.6611 0.00252 -4.6699
1198
scf: 83 -128701.2559 -128701.3907 -128701.4754 0.00148 -4.6696
1199
scf: 84 -128701.2566 -128701.3144 -128701.3985 0.00124 -4.6695
1200
scf: 85 -128701.2566 -128701.2934 -128701.3775 0.00092 -4.6695
1201
scf: 86 -128701.2561 -128701.2664 -128701.3510 0.00074 -4.6694
1202
scf: 87 -128701.2562 -128701.2606 -128701.3452 0.00058 -4.6694
1203
scf: 88 -128701.2561 -128701.2547 -128701.3392 0.00039 -4.6694
1204
scf: 89 -128701.2562 -128701.2551 -128701.3396 0.00014 -4.6694
1205
scf: 90 -128701.2562 -128701.2544 -128701.3389 0.00006 -4.6694
1206
1207
SCF Convergence by dMax criterion
1208
max |DM_out - DM_in|: 0.00005892
1209
SCF cycle converged after 90 iterations
1210
1211
Using DM_out to compute the final energy and forces
1212
1213
siesta: E_KS(eV) = -128701.2562
1214
1215
siesta: E_KS - E_eggbox = -128701.2562
1216
1217
siesta: Atomic forces (eV/Ang):
1218
----------------------------------------
1219
Tot 0.175561 -0.295450 -0.157064
1220
----------------------------------------
1221
Max 7.909485
1222
Res 1.278169 sqrt( Sum f_i^2 / 3N )
1223
----------------------------------------
1224
Max 7.909485 constrained
1225
1226
Stress-tensor-Voigt (kbar): -32.68 -35.65 -21.75 0.01 -0.21 -0.02
1227
(Free)E + p*V (eV/cell) -128473.4034
1228
Target enthalpy (eV/cell) -128701.3407
1229
1230
siesta: Program's energy decomposition (eV):
1231
siesta: Ebs = -16832.311557
1232
siesta: Eions = 174723.839703
1233
siesta: Ena = 14245.060025
1234
siesta: Ekin = 94158.508081
1235
siesta: Enl = -40605.896005
1236
siesta: DEna = 363.272488
1237
siesta: DUscf = 28.473964
1238
siesta: DUext = 0.000000
1239
siesta: Exc = -22166.835014
1240
siesta: eta*DQ = 0.000000
1241
siesta: Emadel = 0.000000
1242
siesta: Emeta = 0.000000
1243
siesta: Emolmec = 0.000000
1244
siesta: Ekinion = 0.000000
1245
siesta: Eharris = -128701.256164
1246
siesta: Etot = -128701.256164
1247
siesta: FreeEng = -128701.340686
1248
1249
siesta: Final energy (eV):
1250
siesta: Band Struct. = -16832.311557
1251
siesta: Kinetic = 94158.508081
1252
siesta: Hartree = 2581495.655054
1253
siesta: Ext. field = 0.000000
1254
siesta: Exch.-corr. = -22166.835014
1255
siesta: Ion-electron =-5245155.684956
1256
siesta: Ion-ion = 2462967.100672
1257
siesta: Ekinion = 0.000000
1258
siesta: Total = -128701.256164
1259
1260
siesta: Atomic forces (eV/Ang):
1261
siesta: 1 0.073074 -0.050667 0.868284
1262
siesta: 2 -0.036344 0.019429 0.788614
1263
siesta: 3 0.023788 -0.019731 -0.154035
1264
siesta: 4 -0.003722 0.030075 -0.066230
1265
siesta: 5 -0.434549 -0.459063 -0.139370
1266
siesta: 6 -0.239830 0.035481 0.328801
1267
siesta: 7 -0.287343 -0.416889 -0.282096
1268
siesta: 8 -0.257812 0.058235 -0.955910
1269
siesta: 9 -0.067647 -0.119156 0.953411
1270
siesta: 10 0.104084 0.022861 0.843021
1271
siesta: 11 0.005400 0.024726 -0.083473
1272
siesta: 12 0.009097 0.079048 -0.083761
1273
siesta: 13 -0.480642 -0.036565 0.077668
1274
siesta: 14 -0.332501 -0.011591 0.318898
1275
siesta: 15 -0.397907 -0.052258 -0.808106
1276
siesta: 16 -0.273913 -0.002458 -1.009725
1277
siesta: 17 0.039625 0.072666 0.818997
1278
siesta: 18 -0.092715 0.086652 0.892135
1279
siesta: 19 0.021224 0.012961 -0.064481
1280
siesta: 20 -0.013421 0.039360 -0.074981
1281
siesta: 21 -0.505476 -0.017929 0.011482
1282
siesta: 22 -0.219730 -0.020879 0.285690
1283
siesta: 23 -0.388999 -0.035417 -0.739163
1284
siesta: 24 -0.258892 0.015425 -1.012973
1285
siesta: 25 -0.026942 -0.048228 1.095320
1286
siesta: 26 0.065021 0.086148 1.030910
1287
siesta: 27 0.049809 0.054725 -0.075076
1288
siesta: 28 -0.002465 -0.020285 -0.039223
1289
siesta: 29 -0.531892 0.071769 0.047251
1290
siesta: 30 -0.275326 0.603182 -0.247452
1291
siesta: 31 -0.411078 -0.131447 -0.799389
1292
siesta: 32 -0.235638 0.531652 -0.884884
1293
siesta: 33 -0.029077 -0.103667 0.983937
1294
siesta: 34 -0.000021 -0.080347 0.841673
1295
siesta: 35 0.003415 0.055515 -0.116337
1296
siesta: 36 -0.001300 0.038785 -0.070329
1297
siesta: 37 -0.021858 -0.586570 0.254424
1298
siesta: 38 0.011512 -0.019668 0.419507
1299
siesta: 39 0.004495 -0.517862 -0.491206
1300
siesta: 40 0.025803 0.067663 -1.015096
1301
siesta: 41 0.016790 0.062090 0.867155
1302
siesta: 42 0.027768 -0.141162 1.057883
1303
siesta: 43 -0.008703 0.088069 -0.080657
1304
siesta: 44 0.025104 0.026749 -0.077732
1305
siesta: 45 -0.015922 -0.081425 0.356091
1306
siesta: 46 -0.002234 -0.041171 0.342457
1307
siesta: 47 -0.018680 -0.050404 -1.146617
1308
siesta: 48 0.029123 0.004663 -1.050408
1309
siesta: 49 0.040876 -0.023149 0.926968
1310
siesta: 50 -0.026951 -0.054539 0.843682
1311
siesta: 51 -0.032698 0.089005 -0.061313
1312
siesta: 52 0.025456 0.036053 -0.063847
1313
siesta: 53 0.003619 -0.018890 0.435806
1314
siesta: 54 -0.003931 -0.010910 0.432853
1315
siesta: 55 -0.007479 0.018395 -1.033270
1316
siesta: 56 0.024490 0.045261 -1.082386
1317
siesta: 57 -0.033230 0.018835 0.960350
1318
siesta: 58 -0.081465 -0.091741 1.004098
1319
siesta: 59 -0.033906 0.096765 -0.068036
1320
siesta: 60 0.017283 0.009587 -0.041346
1321
siesta: 61 0.051206 -0.008553 0.329409
1322
siesta: 62 0.034547 0.568196 -0.250576
1323
siesta: 63 0.005586 -0.100370 -1.101976
1324
siesta: 64 0.025641 0.533123 -0.953456
1325
siesta: 65 -0.020278 -0.049905 0.869890
1326
siesta: 66 0.123929 0.076487 0.893588
1327
siesta: 67 -0.012182 -0.022115 -0.148149
1328
siesta: 68 0.006441 0.028097 -0.044277
1329
siesta: 69 0.000339 -0.604540 0.245263
1330
siesta: 70 -0.056763 -0.054512 0.380252
1331
siesta: 71 -0.016540 -0.509532 -0.466517
1332
siesta: 72 -0.014305 0.035393 -1.011675
1333
siesta: 73 0.042826 -0.060215 1.015834
1334
siesta: 74 -0.062268 0.017362 1.026360
1335
siesta: 75 -0.052611 0.031463 -0.085320
1336
siesta: 76 0.034667 0.101337 -0.070337
1337
siesta: 77 -0.066867 -0.051121 0.326294
1338
siesta: 78 0.022760 -0.044692 0.407528
1339
siesta: 79 -0.018186 -0.030884 -1.135633
1340
siesta: 80 -0.012163 -0.016217 -1.056480
1341
siesta: 81 -0.025262 -0.116248 0.980298
1342
siesta: 82 0.062253 0.079179 0.868660
1343
siesta: 83 -0.009639 -0.013689 -0.096944
1344
siesta: 84 0.039324 0.051136 -0.077214
1345
siesta: 85 -0.012550 0.006522 0.430894
1346
siesta: 86 -0.052147 0.033403 0.415398
1347
siesta: 87 -0.014011 0.021936 -1.046920
1348
siesta: 88 -0.024499 0.011828 -1.101071
1349
siesta: 89 -0.021304 0.030699 0.845799
1350
siesta: 90 -0.077619 0.054968 0.806369
1351
siesta: 91 0.011195 0.041541 -0.101688
1352
siesta: 92 0.001005 -0.026571 -0.026883
1353
siesta: 93 0.007152 -0.011712 0.389288
1354
siesta: 94 0.044874 0.582766 -0.169332
1355
siesta: 95 -0.003195 -0.097268 -1.152730
1356
siesta: 96 -0.003635 0.490307 -0.980727
1357
siesta: 97 -0.019533 0.108627 0.772934
1358
siesta: 98 -0.129836 -0.086638 1.039798
1359
siesta: 99 0.004464 0.022423 -0.132595
1360
siesta: 100 -0.009661 0.042763 -0.054169
1361
siesta: 101 0.276983 -0.632120 0.072633
1362
siesta: 102 0.497303 0.042064 0.027728
1363
siesta: 103 0.213234 -0.502471 -0.412463
1364
siesta: 104 0.406376 0.028867 -0.679136
1365
siesta: 105 0.046057 -0.026716 1.097823
1366
siesta: 106 -0.088244 -0.200211 0.910230
1367
siesta: 107 0.027903 0.090115 -0.099197
1368
siesta: 108 -0.041706 0.046192 -0.052351
1369
siesta: 109 0.335502 -0.020343 0.269357
1370
siesta: 110 0.508555 -0.014984 0.029783
1371
siesta: 111 0.273866 -0.012883 -1.055370
1372
siesta: 112 0.425877 -0.036494 -0.775002
1373
siesta: 113 -0.034837 0.008317 0.892989
1374
siesta: 114 0.074025 -0.052596 1.084341
1375
siesta: 115 0.007593 0.068717 -0.075908
1376
siesta: 116 -0.031361 0.053966 -0.061009
1377
siesta: 117 0.300644 -0.011533 0.282212
1378
siesta: 118 0.494563 0.054053 0.001821
1379
siesta: 119 0.253499 0.024111 -0.963106
1380
siesta: 120 0.415075 0.001028 -0.737502
1381
siesta: 121 0.089780 -0.073160 0.926696
1382
siesta: 122 0.077108 -0.139952 0.885562
1383
siesta: 123 -0.006401 0.111546 -0.087396
1384
siesta: 124 -0.018109 0.011100 -0.033181
1385
siesta: 125 0.266873 0.019158 0.323651
1386
siesta: 126 0.345808 0.459640 -0.443270
1387
siesta: 127 0.250434 -0.051402 -1.031088
1388
siesta: 128 0.321469 0.365547 -0.690397
1389
siesta: 129 -1.071726 -0.130350 -0.061090
1390
siesta: 130 -0.219663 -1.040932 -0.118099
1391
siesta: 131 -0.121808 -0.128496 -0.033097
1392
siesta: 132 -0.053898 -0.134283 0.028772
1393
siesta: 133 1.069278 -0.160686 -0.248128
1394
siesta: 134 -0.224077 -1.679496 -0.168283
1395
siesta: 135 -0.023734 1.168693 -0.242051
1396
siesta: 136 -1.548292 0.076741 -0.166226
1397
siesta: 137 -0.902999 0.325036 -0.353458
1398
siesta: 138 0.206616 -0.906822 -0.263159
1399
siesta: 139 -4.335025 -0.396873 0.301549
1400
siesta: 140 -0.619254 -4.203187 0.254476
1401
siesta: 141 0.342426 1.053074 0.003988
1402
siesta: 142 1.117574 0.043158 0.024140
1403
siesta: 143 0.032462 0.140806 -0.130944
1404
siesta: 144 0.155561 0.165585 0.038362
1405
siesta: 145 -0.006257 -1.098482 -0.359055
1406
siesta: 146 1.623676 -0.130775 -0.200959
1407
siesta: 147 -1.159951 0.207339 -0.350617
1408
siesta: 148 0.123925 1.695672 -0.297444
1409
siesta: 149 -0.138339 0.868597 -0.258427
1410
siesta: 150 0.845042 -0.253108 -0.298771
1411
siesta: 151 0.667552 4.083284 0.225442
1412
siesta: 152 4.337107 0.332940 0.350061
1413
siesta: 153 0.239419 -1.031025 -0.142666
1414
siesta: 154 1.047026 -0.124977 -0.097042
1415
siesta: 155 0.129237 -0.122882 -0.006576
1416
siesta: 156 0.077956 -0.107080 -0.001447
1417
siesta: 157 0.029486 1.160403 -0.231972
1418
siesta: 158 1.544408 0.147561 -0.219331
1419
siesta: 159 -1.103359 -0.127662 -0.250874
1420
siesta: 160 0.260207 -1.729006 -0.196874
1421
siesta: 161 -0.180130 -0.931376 -0.235357
1422
siesta: 162 0.924405 0.330199 -0.296365
1423
siesta: 163 0.676559 -4.154865 0.300091
1424
siesta: 164 4.279866 -0.361778 0.354602
1425
siesta: 165 -1.138260 0.092525 0.024836
1426
siesta: 166 -0.281718 1.033822 -0.008503
1427
siesta: 167 -0.038948 0.115045 -0.127723
1428
siesta: 168 -0.189581 0.162854 0.070469
1429
siesta: 169 1.174747 0.142983 -0.303562
1430
siesta: 170 -0.215367 1.715525 -0.269514
1431
siesta: 171 -0.005240 -1.064916 -0.358287
1432
siesta: 172 -1.614585 -0.166468 -0.202955
1433
siesta: 173 -0.813813 -0.251688 -0.302174
1434
siesta: 174 0.133961 0.932206 -0.265422
1435
siesta: 175 -4.375097 0.307318 0.339339
1436
siesta: 176 -0.639709 4.038936 0.286413
1437
siesta: 177 2.132874 1.982083 0.003892
1438
siesta: 178 -1.165059 7.851914 -0.203942
1439
siesta: 179 7.650572 -2.194110 -0.338085
1440
siesta: 180 -2.192199 -1.873841 -0.015627
1441
siesta: 181 -7.672542 1.955444 -0.289103
1442
siesta: 182 1.233789 -7.771315 -0.368544
1443
siesta: 183 -2.193403 1.979184 -0.010480
1444
siesta: 184 -7.567398 -2.177810 -0.455689
1445
siesta: 185 0.841535 7.909485 -0.243297
1446
siesta: 186 2.295679 -1.886466 0.014997
1447
siesta: 187 -0.936026 -7.844519 -0.448426
1448
siesta: 188 7.788598 1.988706 -0.277435
1449
siesta: 189 -0.751939 3.543030 0.144235
1450
siesta: 190 3.361648 -1.224357 0.127463
1451
siesta: 191 -3.216580 1.409235 0.118675
1452
siesta: 192 0.824288 -3.213820 0.142607
1453
siesta: 193 -3.430528 1.235930 0.142193
1454
siesta: 194 0.718162 -3.510914 0.172248
1455
siesta: 195 -0.810638 3.183662 0.181727
1456
siesta: 196 3.218438 -1.371833 0.164559
1457
siesta: 197 -3.377081 -1.285903 0.141677
1458
siesta: 198 0.689787 3.520035 0.160191
1459
siesta: 199 -0.800322 -3.239027 0.149089
1460
siesta: 200 3.186566 1.396237 0.129997
1461
siesta: 201 -0.694616 -3.525210 0.155353
1462
siesta: 202 3.436557 1.292611 0.139726
1463
siesta: 203 -3.230585 -1.406843 0.128290
1464
siesta: 204 0.792672 3.167788 0.184454
1465
siesta: ----------------------------------------
1466
siesta: Tot 0.175561 -0.295450 -0.157064
1467
1468
siesta: Stress tensor (static) (eV/Ang**3):
1469
siesta: -0.020396 0.000004 -0.000015
1470
siesta: 0.000004 -0.022248 -0.000131
1471
siesta: -0.000015 -0.000131 -0.013575
1472
1473
siesta: Cell volume = 12163.208982 Ang**3
1474
1475
siesta: Pressure (static):
1476
siesta: Solid Molecule Units
1477
siesta: 0.00020410 0.00015338 Ry/Bohr**3
1478
siesta: 0.01873990 0.01408257 eV/Ang**3
1479
siesta: 30.02495177 22.56301473 kBar
1480
(Free)E+ p_basis*V_orbitals = -128634.418811
1481
(Free)Eharris+ p_basis*V_orbitals = -128634.418811
1482
1483
siesta: Electric dipole (a.u.) = 0.000000 0.000000 -12.219921
1484
siesta: Electric dipole (Debye) = 0.000000 0.000000 -31.059961
1485
>> End of run: 10-JUN-2018 22:01:47
1486
Job completed
Loggerhead is a web-based interface for Breezy
Version: 2.0.1