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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/si001-ldos.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 22:01:53
11
12
***********************
13
* WELCOME TO SIESTA *
14
***********************
15
16
reinit: Reading from standard input
17
************************** Dump of input data file ****************************
18
SystemName Si(100)-2x1 3 layers (H-saturated)
19
SystemLabel si001-ldos
20
%block LocalDensityOfStates
21
-4.2 -5.2 eV
22
%endblock LocalDensityOfStates
23
24
NumberOfAtoms 10
25
NumberOfSpecies 2
26
%block ChemicalSpeciesLabel
27
1 14 Si
28
2 1 H
29
%endblock ChemicalSpeciesLabel
30
PAO.BasisType split
31
PAO.BasisSize DZP
32
PAO.EnergyShift 200 meV
33
PAO.SplitNorm 0.30
34
LatticeConstant 3.8184 Ang # a_s = a_0 / sqrt(2) , a_0 = 5.40 Ang
35
%block LatticeParameters
36
1. 2. 3. 90. 90. 90.
37
%endblock LatticeParameters
38
AtomicCoordinatesFormat ScaledCartesian
39
%block AtomicCoordinatesAndAtomicSpecies
40
-0.00002372 0.29326368 0.19010387 1 Si 1
41
0.00001337 0.85385554 0.02205212 1 Si 2
42
0.49997747 -0.00525118 0.33008893 1 Si 3
43
0.50001096 0.97940531 0.34402895 1 Si 4
44
0.50000000 0.50000000 0.70710000 1 Si 5
45
0.50000000 1.50000000 0.70710000 1 Si 6
46
0.20200000 0.50000000 0.95470000 2 H 7
47
0.79800000 0.50000000 0.95470000 2 H 8
48
0.20200000 1.50000000 0.95470000 2 H 9
49
0.79800000 1.50000000 0.95470000 2 H 10
50
%endblock AtomicCoordinatesAndAtomicSpecies
51
kgrid_cutoff 8.0 Ang
52
XC.functional LDA
53
XC.authors PZ
54
MeshCutoff 100. Ry
55
DM.MixingWeight 0.1
56
DM.NumberPulay 3
57
SolutionMethod diagon
58
MD.TypeOfRun CG
59
MD.NumCGsteps 0
60
MD.MaxCGDispl 0.02 Ang
61
MD.MaxForceTol 0.02 eV/Ang
62
WriteCoorStep .true.
63
WriteForces .true.
64
WriteMullikenPop 1
65
WriteCoorXmol .true.
66
WriteMDXmol .true.
67
WriteMDhistory .true.
68
DM.UseSaveDM .true.
69
MD.UseSaveXV .true.
70
MD.UseSaveCG .true.
71
SaveRho .true.
72
SaveDeltaRho .true.
73
SaveElectrostaticPotential .true.
74
SaveTotalPotential .true.
75
************************** End of input data file *****************************
76
77
reinit: -----------------------------------------------------------------------
78
reinit: System Name: Si(100)-2x1 3 layers (H-saturated
79
reinit: -----------------------------------------------------------------------
80
reinit: System Label: si001-ldos
81
reinit: -----------------------------------------------------------------------
82
83
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
84
Species number: 1 Label: Si Atomic number: 14
85
Species number: 2 Label: H Atomic number: 1
86
Ground state valence configuration: 3s02 3p02
87
Reading pseudopotential information in formatted form from Si.psf
88
89
Valence configuration for pseudopotential generation:
90
3s( 2.00) rc: 1.89
91
3p( 2.00) rc: 1.89
92
3d( 0.00) rc: 1.89
93
4f( 0.00) rc: 1.89
94
Ground state valence configuration: 1s01
95
Reading pseudopotential information in formatted form from H.psf
96
97
Valence configuration for pseudopotential generation:
98
1s( 1.00) rc: 1.25
99
2p( 0.00) rc: 1.25
100
3d( 0.00) rc: 1.25
101
4f( 0.00) rc: 1.25
102
For Si, standard SIESTA heuristics set lmxkb to 3
103
(one more than the basis l, including polarization orbitals).
104
Use PS.lmax or PS.KBprojectors blocks to override.
105
For H, standard SIESTA heuristics set lmxkb to 2
106
(one more than the basis l, including polarization orbitals).
107
Use PS.lmax or PS.KBprojectors blocks to override.
108
109
<basis_specs>
110
===============================================================================
111
Si Z= 14 Mass= 28.090 Charge= 0.17977+309
112
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
113
L=0 Nsemic=0 Cnfigmx=3
114
n=1 nzeta=2 polorb=0
115
splnorm: 0.30000
116
vcte: 0.0000
117
rinn: 0.0000
118
qcoe: 0.0000
119
qyuk: 0.0000
120
qwid: 0.10000E-01
121
rcs: 0.0000 0.0000
122
lambdas: 1.0000 1.0000
123
L=1 Nsemic=0 Cnfigmx=3
124
n=1 nzeta=2 polorb=1
125
splnorm: 0.30000
126
vcte: 0.0000
127
rinn: 0.0000
128
qcoe: 0.0000
129
qyuk: 0.0000
130
qwid: 0.10000E-01
131
rcs: 0.0000 0.0000
132
lambdas: 1.0000 1.0000
133
-------------------------------------------------------------------------------
134
L=0 Nkbl=1 erefs: 0.17977+309
135
L=1 Nkbl=1 erefs: 0.17977+309
136
L=2 Nkbl=1 erefs: 0.17977+309
137
L=3 Nkbl=1 erefs: 0.17977+309
138
===============================================================================
139
</basis_specs>
140
141
atom: Called for Si (Z = 14)
142
143
read_vps: Pseudopotential generation method:
144
read_vps: ATM3 Troullier-Martins
145
Total valence charge: 4.00000
146
147
xc_check: Exchange-correlation functional:
148
xc_check: Ceperley-Alder
149
V l=0 = -2*Zval/r beyond r= 2.5494
150
V l=1 = -2*Zval/r beyond r= 2.5494
151
V l=2 = -2*Zval/r beyond r= 2.5494
152
V l=3 = -2*Zval/r beyond r= 2.5494
153
All V_l potentials equal beyond r= 1.8652
154
This should be close to max(r_c) in ps generation
155
All pots = -2*Zval/r beyond r= 2.5494
156
Using large-core scheme for Vlocal
157
158
atom: Estimated core radius 2.54944
159
160
atom: Including non-local core corrections could be a good idea
161
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.85303
162
atom: Maximum radius for r*vlocal+2*Zval: 2.58151
163
GHOST: No ghost state for L = 0
164
GHOST: No ghost state for L = 1
165
GHOST: No ghost state for L = 2
166
GHOST: No ghost state for L = 3
167
168
KBgen: Kleinman-Bylander projectors:
169
l= 0 rc= 1.936440 el= -0.796617 Ekb= 4.661340 kbcos= 0.299756
170
l= 1 rc= 1.936440 el= -0.307040 Ekb= 1.494238 kbcos= 0.301471
171
l= 2 rc= 1.936440 el= 0.002313 Ekb= -2.808672 kbcos= -0.054903
172
l= 3 rc= 1.936440 el= 0.003402 Ekb= -0.959059 kbcos= -0.005513
173
174
KBgen: Total number of Kleinman-Bylander projectors: 16
175
atom: -------------------------------------------------------------------------
176
177
atom: SANKEY-TYPE ORBITALS:
178
atom: Selected multiple-zeta basis: split
179
180
SPLIT: Orbitals with angular momentum L= 0
181
182
SPLIT: Basis orbitals for state 3s
183
184
SPLIT: PAO cut-off radius determined from an
185
SPLIT: energy shift= 0.014700 Ry
186
187
izeta = 1
188
lambda = 1.000000
189
rc = 5.264094
190
energy = -0.784048
191
kinetic = 0.554443
192
potential(screened) = -1.338491
193
potential(ionic) = -3.803943
194
195
izeta = 2
196
rmatch = 3.899691
197
splitnorm = 0.300000
198
energy = -0.557333
199
kinetic = 1.099884
200
potential(screened) = -1.657217
201
potential(ionic) = -4.272900
202
203
SPLIT: Orbitals with angular momentum L= 1
204
205
SPLIT: Basis orbitals for state 3p
206
207
SPLIT: PAO cut-off radius determined from an
208
SPLIT: energy shift= 0.014700 Ry
209
210
izeta = 1
211
lambda = 1.000000
212
rc = 6.429618
213
energy = -0.291747
214
kinetic = 0.864936
215
potential(screened) = -1.156682
216
potential(ionic) = -3.408656
217
218
izeta = 2
219
rmatch = 4.309843
220
splitnorm = 0.300000
221
energy = -0.094863
222
kinetic = 1.512251
223
potential(screened) = -1.607114
224
potential(ionic) = -4.136814
225
226
POLgen: Perturbative polarization orbital with L= 2
227
228
POLgen: Polarization orbital for state 3p
229
230
izeta = 1
231
rc = 6.429618
232
energy = 0.416453
233
kinetic = 1.265989
234
potential(screened) = -0.849535
235
potential(ionic) = -2.900468
236
atom: Total number of Sankey-type orbitals: 13
237
238
atm_pop: Valence configuration (for local Pseudopot. screening):
239
3s( 2.00)
240
3p( 2.00)
241
Vna: chval, zval: 4.00000 4.00000
242
243
Vna: Cut-off radius for the neutral-atom potential: 6.429618
244
245
atom: _________________________________________________________________________
246
247
<basis_specs>
248
===============================================================================
249
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
250
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
251
L=0 Nsemic=0 Cnfigmx=1
252
n=1 nzeta=2 polorb=1
253
splnorm: 0.30000
254
vcte: 0.0000
255
rinn: 0.0000
256
qcoe: 0.0000
257
qyuk: 0.0000
258
qwid: 0.10000E-01
259
rcs: 0.0000 0.0000
260
lambdas: 1.0000 1.0000
261
-------------------------------------------------------------------------------
262
L=0 Nkbl=1 erefs: 0.17977+309
263
L=1 Nkbl=1 erefs: 0.17977+309
264
L=2 Nkbl=1 erefs: 0.17977+309
265
===============================================================================
266
</basis_specs>
267
268
atom: Called for H (Z = 1)
269
270
read_vps: Pseudopotential generation method:
271
read_vps: ATM3 Troullier-Martins
272
Total valence charge: 1.00000
273
274
xc_check: Exchange-correlation functional:
275
xc_check: Ceperley-Alder
276
V l=0 = -2*Zval/r beyond r= 1.2343
277
V l=1 = -2*Zval/r beyond r= 1.2189
278
V l=2 = -2*Zval/r beyond r= 1.2189
279
All V_l potentials equal beyond r= 1.2343
280
This should be close to max(r_c) in ps generation
281
All pots = -2*Zval/r beyond r= 1.2343
282
283
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
284
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
285
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
286
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
287
GHOST: No ghost state for L = 0
288
GHOST: No ghost state for L = 1
289
GHOST: No ghost state for L = 2
290
291
KBgen: Kleinman-Bylander projectors:
292
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
293
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
294
l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281
295
296
KBgen: Total number of Kleinman-Bylander projectors: 9
297
atom: -------------------------------------------------------------------------
298
299
atom: SANKEY-TYPE ORBITALS:
300
atom: Selected multiple-zeta basis: split
301
302
SPLIT: Orbitals with angular momentum L= 0
303
304
SPLIT: Basis orbitals for state 1s
305
306
SPLIT: PAO cut-off radius determined from an
307
SPLIT: energy shift= 0.014700 Ry
308
309
izeta = 1
310
lambda = 1.000000
311
rc = 5.075940
312
energy = -0.454238
313
kinetic = 0.905976
314
potential(screened) = -1.360214
315
potential(ionic) = -1.894198
316
317
izeta = 2
318
rmatch = 3.195439
319
splitnorm = 0.300000
320
energy = -0.202816
321
kinetic = 1.888421
322
potential(screened) = -2.091238
323
potential(ionic) = -2.676134
324
325
POLgen: Perturbative polarization orbital with L= 1
326
327
POLgen: Polarization orbital for state 1s
328
329
izeta = 1
330
rc = 5.075940
331
energy = 0.658058
332
kinetic = 1.324347
333
potential(screened) = -0.666290
334
potential(ionic) = -1.141575
335
atom: Total number of Sankey-type orbitals: 5
336
337
atm_pop: Valence configuration (for local Pseudopot. screening):
338
1s( 1.00)
339
Vna: chval, zval: 1.00000 1.00000
340
341
Vna: Cut-off radius for the neutral-atom potential: 5.075940
342
343
atom: _________________________________________________________________________
344
345
prinput: Basis input ----------------------------------------------------------
346
347
PAO.BasisType split
348
349
%block ChemicalSpeciesLabel
350
1 14 Si # Species index, atomic number, species label
351
2 1 H # Species index, atomic number, species label
352
%endblock ChemicalSpeciesLabel
353
354
%block PAO.Basis # Define Basis set
355
Si 2 # Species label, number of l-shells
356
n=3 0 2 # n, l, Nzeta
357
5.264 3.900
358
1.000 1.000
359
n=3 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
360
6.430 4.310
361
1.000 1.000
362
H 1 # Species label, number of l-shells
363
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
364
5.076 3.195
365
1.000 1.000
366
%endblock PAO.Basis
367
368
prinput: ----------------------------------------------------------------------
369
370
Dumping basis to NetCDF file Si.ion.nc
371
Dumping basis to NetCDF file H.ion.nc
372
coor: Atomic-coordinates input format = Cartesian coordinates
373
coor: (in units of alat)
374
375
siesta: WARNING: XV file not found
376
377
siesta: Atomic coordinates (Bohr) and species
378
siesta: -0.00017 2.11611 1.37174 1 1
379
siesta: 0.00010 6.16119 0.15912 1 2
380
siesta: 3.60770 -0.03789 2.38183 1 3
381
siesta: 3.60795 7.06713 2.48242 1 4
382
siesta: 3.60787 3.60787 5.10224 1 5
383
siesta: 3.60787 10.82360 5.10224 1 6
384
siesta: 1.45758 3.60787 6.88886 2 7
385
siesta: 5.75816 3.60787 6.88886 2 8
386
siesta: 1.45758 10.82360 6.88886 2 9
387
siesta: 5.75816 10.82360 6.88886 2 10
388
389
siesta: System type = slab
390
391
initatomlists: Number of atoms, orbitals, and projectors: 10 98 132
392
393
coxmol: Writing XMOL coordinates into file si001-ldos.xyz
394
395
siesta: ******************** Simulation parameters ****************************
396
siesta:
397
siesta: The following are some of the parameters of the simulation.
398
siesta: A complete list of the parameters used, including default values,
399
siesta: can be found in file out.fdf
400
siesta:
401
redata: Non-Collinear-spin run = F
402
redata: SpinPolarized (Up/Down) run = F
403
redata: Number of spin components = 1
404
redata: Long output = F
405
redata: Number of Atomic Species = 2
406
redata: Charge density info will appear in .RHO file
407
redata: Write Mulliken Pop. = Atomic and Orbital charges
408
redata: Matel table size (NRTAB) = 1024
409
redata: Mesh Cutoff = 100.0000 Ry
410
redata: Net charge of the system = 0.0000 |e|
411
redata: Min. number of SCF Iter = 0
412
redata: Max. number of SCF Iter = 50
413
redata: Mix DM or H after convergence = F
414
redata: Recompute H after scf cycle = F
415
redata: Performing Pulay mixing using = 3 iterations
416
redata: Mix DM in first SCF step ? = F
417
redata: Write Pulay info on disk? = F
418
redata: Discard 1st Pulay DM after kick = F
419
redata: New DM Mixing Weight = 0.1000
420
redata: New DM Occupancy tolerance = 0.000000000001
421
redata: No kicks to SCF
422
redata: DM Mixing Weight for Kicks = 0.5000
423
redata: DM Tolerance for SCF = 0.000100
424
redata: Require (free) Energy convergence in SCF = F
425
redata: DM (free)Energy tolerance for SCF = 0.000010 eV
426
redata: Require Harris convergence for SCF = F
427
redata: DM Harris energy tolerance for SCF = 0.000010 eV
428
redata: Using Saved Data (generic) = F
429
redata: Use continuation files for DM = T
430
redata: Neglect nonoverlap interactions = F
431
redata: Method of Calculation = Diagonalization
432
redata: Divide and Conquer = T
433
redata: Electronic Temperature = 0.0019 Ry
434
redata: Fix the spin of the system = F
435
redata: Dynamics option = Single-point calculation
436
redata: ***********************************************************************
437
Total number of electrons: 28.000000
438
Total ionic charge: 28.000000
439
440
* ProcessorY, Blocksize: 2 13
441
442
443
* Orbital distribution balance (max,min): 13 7
444
445
Kpoints in: 15 . Kpoints trimmed: 15
446
447
siesta: k-grid: Number of k-points = 15
448
siesta: k-grid: Cutoff (effective) = 9.546 Ang
449
siesta: k-grid: Supercell and displacements
450
siesta: k-grid: 5 0 0 0.000
451
siesta: k-grid: 0 3 0 0.000
452
siesta: k-grid: 0 0 2 0.500
453
Naive supercell factors: 5 3 2
454
455
superc: Internal auxiliary supercell: 5 x 3 x 2 = 30
456
superc: Number of atoms, orbitals, and projectors: 300 2940 3960
457
458
====================================
459
Single-point calculation
460
====================================
461
462
outcoor: Atomic coordinates (scaled):
463
-0.00002372 0.29326368 0.19010387 1 1 Si
464
0.00001337 0.85385554 0.02205212 1 2 Si
465
0.49997747 -0.00525118 0.33008893 1 3 Si
466
0.50001096 0.97940531 0.34402895 1 4 Si
467
0.50000000 0.50000000 0.70710000 1 5 Si
468
0.50000000 1.50000000 0.70710000 1 6 Si
469
0.20200000 0.50000000 0.95470000 2 7 H
470
0.79800000 0.50000000 0.95470000 2 8 H
471
0.20200000 1.50000000 0.95470000 2 9 H
472
0.79800000 1.50000000 0.95470000 2 10 H
473
474
superc: Internal auxiliary supercell: 5 x 3 x 2 = 30
475
superc: Number of atoms, orbitals, and projectors: 300 2940 3960
476
477
outcell: Unit cell vectors (Ang):
478
3.818400 0.000000 0.000000
479
0.000000 7.636800 0.000000
480
0.000000 0.000000 11.455200
481
482
outcell: Cell vector modules (Ang) : 3.818400 7.636800 11.455200
483
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
484
outcell: Cell volume (Ang**3) : 334.0377
485
New_DM. Step: 1
486
Initializing Density Matrix...
487
New grid distribution: 1
488
1 1: 12 1: 12 1: 9
489
2 1: 12 1: 12 10: 18
490
3 1: 12 1: 12 19: 27
491
4 1: 12 1: 12 28: 36
492
5 1: 12 13: 24 1: 9
493
6 1: 12 13: 24 10: 18
494
7 1: 12 13: 24 19: 27
495
8 1: 12 13: 24 28: 36
496
497
InitMesh: MESH = 24 x 48 x 72 = 82944
498
InitMesh: (bp) = 12 x 24 x 36 = 10368
499
InitMesh: Mesh cutoff (required, used) = 100.000 109.185 Ry
500
ExtMesh (bp) on 0 = 56 x 56 x 53 = 166208
501
New grid distribution: 2
502
1 1: 12 11: 24 8: 11
503
2 1: 12 11: 24 5: 7
504
3 1: 12 1: 10 12: 36
505
4 1: 12 1: 10 8: 11
506
5 1: 12 11: 24 1: 4
507
6 1: 12 1: 10 1: 4
508
7 1: 12 11: 24 12: 36
509
8 1: 12 1: 10 5: 7
510
New grid distribution: 3
511
1 1: 12 13: 24 1: 7
512
2 1: 12 1: 12 8: 14
513
3 1: 12 1: 12 15: 29
514
4 1: 12 1: 12 30: 36
515
5 1: 12 1: 12 1: 7
516
6 1: 12 13: 24 8: 14
517
7 1: 12 13: 24 15: 29
518
8 1: 12 13: 24 30: 36
519
Setting up quadratic distribution...
520
ExtMesh (bp) on 0 = 56 x 58 x 48 = 155904
521
PhiOnMesh: Number of (b)points on node 0 = 672
522
PhiOnMesh: nlist on node 0 = 47284
523
524
stepf: Fermi-Dirac step function
525
526
siesta: Program's energy decomposition (eV):
527
siesta: Ebs = -285.614915
528
siesta: Eions = 1221.235657
529
siesta: Ena = 369.291243
530
siesta: Ekin = 281.018022
531
siesta: Enl = 93.471978
532
siesta: DEna = 0.000002
533
siesta: DUscf = 0.000000
534
siesta: DUext = 0.000000
535
siesta: Exc = -224.568507
536
siesta: eta*DQ = 0.000000
537
siesta: Emadel = 0.000000
538
siesta: Emeta = 0.000000
539
siesta: Emolmec = 0.000000
540
siesta: Ekinion = 0.000000
541
siesta: Eharris = -705.280668
542
siesta: Etot = -702.022919
543
siesta: FreeEng = -702.022919
544
545
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
546
scf: 1 -705.2807 -702.0229 -702.0229 1.75495 -4.4986
547
timer: Routine,Calls,Time,% = IterSCF 1 0.295 12.51
548
scf: 2 -707.8350 -702.4591 -702.4690 0.31108 -4.1316
549
scf: 3 -704.3296 -702.8519 -702.8761 0.19008 -4.3116
550
scf: 4 -704.0011 -702.9912 -702.9927 0.07196 -4.2395
551
scf: 5 -703.9431 -703.0789 -703.0801 0.06531 -4.2071
552
scf: 6 -703.8608 -703.3876 -703.3880 0.03405 -4.1324
553
scf: 7 -703.8541 -703.6607 -703.6609 0.00975 -4.1598
554
scf: 8 -703.8526 -703.7086 -703.7088 0.00475 -4.1701
555
scf: 9 -703.8503 -703.7621 -703.7624 0.00694 -4.1868
556
scf: 10 -703.8501 -703.7731 -703.7734 0.00582 -4.1906
557
scf: 11 -703.8500 -703.7908 -703.7910 0.00310 -4.1943
558
scf: 12 -703.8500 -703.8000 -703.8002 0.00166 -4.1926
559
scf: 13 -703.8500 -703.8092 -703.8095 0.00132 -4.1909
560
scf: 14 -703.8500 -703.8263 -703.8265 0.00078 -4.1899
561
scf: 15 -703.8500 -703.8324 -703.8326 0.00075 -4.1909
562
scf: 16 -703.8500 -703.8382 -703.8385 0.00069 -4.1935
563
scf: 17 -703.8500 -703.8395 -703.8397 0.00060 -4.1940
564
scf: 18 -703.8500 -703.8413 -703.8415 0.00039 -4.1941
565
scf: 19 -703.8500 -703.8423 -703.8425 0.00028 -4.1937
566
scf: 20 -703.8500 -703.8438 -703.8440 0.00019 -4.1933
567
scf: 21 -703.8500 -703.8456 -703.8459 0.00015 -4.1933
568
scf: 22 -703.8500 -703.8467 -703.8469 0.00013 -4.1934
569
scf: 23 -703.8500 -703.8480 -703.8482 0.00012 -4.1938
570
scf: 24 -703.8500 -703.8484 -703.8486 0.00009 -4.1939
571
572
SCF Convergence by dMax criterion
573
max |DM_out - DM_in|: 0.00009379
574
SCF cycle converged after 24 iterations
575
576
Using DM_out to compute the final energy and forces
577
578
siesta: E_KS(eV) = -703.8500
579
580
siesta: E_KS - E_eggbox = -703.8500
581
582
siesta: Atomic forces (eV/Ang):
583
1 -0.000199 -0.419123 -0.153324
584
2 -0.000163 0.403635 -0.810476
585
3 0.000074 -0.071402 0.342900
586
4 -0.000113 0.427778 0.620586
587
5 -0.000043 0.254882 0.546359
588
6 -0.000029 -0.498158 -1.020525
589
7 -0.378501 -0.155991 0.271469
590
8 0.378514 -0.156034 0.271452
591
9 -0.285650 0.093819 -0.019798
592
10 0.285660 0.093913 -0.019812
593
----------------------------------------
594
Tot -0.000450 -0.026681 0.028832
595
----------------------------------------
596
Max 1.020525
597
Res 0.366382 sqrt( Sum f_i^2 / 3N )
598
----------------------------------------
599
Max 1.020525 constrained
600
601
Stress-tensor-Voigt (kbar): -48.26 11.30 -7.31 -0.00 4.13 0.00
602
(Free)E + p*V (eV/cell) -700.7733
603
Target enthalpy (eV/cell) -703.8502
604
605
mulliken: Atomic and Orbital Populations:
606
607
Species: Si
608
Atom Qatom Qorb
609
3s 3s 3py 3pz 3px 3py 3pz 3px
610
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
611
1 3.892 0.796 0.387 0.497 0.555 0.517 0.289 0.103 0.230
612
0.168 0.077 0.051 0.112 0.109
613
2 4.261 0.891 0.323 0.780 0.984 0.743 0.063 0.036 0.123
614
0.058 0.044 0.042 0.076 0.098
615
3 3.982 0.762 0.352 0.574 0.690 0.575 0.210 0.173 0.228
616
0.109 0.095 0.047 0.053 0.114
617
4 3.845 0.723 0.366 0.552 0.531 0.491 0.217 0.241 0.267
618
0.069 0.098 0.067 0.112 0.110
619
5 3.815 0.616 0.403 0.638 0.568 0.388 0.140 0.215 0.324
620
0.043 0.082 0.046 0.240 0.111
621
6 3.826 0.640 0.379 0.719 0.636 0.555 0.124 0.181 0.248
622
0.033 0.085 0.035 0.109 0.081
623
624
Species: H
625
Atom Qatom Qorb
626
1s 1s 1Ppy 1Ppz 1Ppx
627
7 1.106 0.671 0.350 0.014 0.017 0.053
628
8 1.106 0.671 0.350 0.014 0.017 0.053
629
9 1.083 0.612 0.386 0.015 0.018 0.053
630
10 1.083 0.612 0.386 0.015 0.018 0.053
631
632
mulliken: Qtot = 28.000
633
634
coxmol: Writing XMOL coordinates into file si001-ldos.xyz
635
636
siesta: Program's energy decomposition (eV):
637
siesta: Ebs = -269.132387
638
siesta: Eions = 1221.235657
639
siesta: Ena = 369.291243
640
siesta: Ekin = 305.015416
641
siesta: Enl = 70.361270
642
siesta: DEna = 1.134245
643
siesta: DUscf = 2.170711
644
siesta: DUext = 0.000000
645
siesta: Exc = -230.587197
646
siesta: eta*DQ = 0.000000
647
siesta: Emadel = 0.000000
648
siesta: Emeta = 0.000000
649
siesta: Emolmec = 0.000000
650
siesta: Ekinion = 0.000000
651
siesta: Eharris = -703.849970
652
siesta: Etot = -703.849970
653
siesta: FreeEng = -703.850197
654
655
siesta: Final energy (eV):
656
siesta: Band Struct. = -269.132387
657
siesta: Kinetic = 305.015416
658
siesta: Hartree = 896.225711
659
siesta: Ext. field = 0.000000
660
siesta: Exch.-corr. = -230.587197
661
siesta: Ion-electron = -2065.863942
662
siesta: Ion-ion = 391.360043
663
siesta: Ekinion = 0.000000
664
siesta: Total = -703.849970
665
666
siesta: Atomic forces (eV/Ang):
667
siesta: 1 -0.000199 -0.419123 -0.153324
668
siesta: 2 -0.000163 0.403635 -0.810476
669
siesta: 3 0.000074 -0.071402 0.342900
670
siesta: 4 -0.000113 0.427778 0.620586
671
siesta: 5 -0.000043 0.254882 0.546359
672
siesta: 6 -0.000029 -0.498158 -1.020525
673
siesta: 7 -0.378501 -0.155991 0.271469
674
siesta: 8 0.378514 -0.156034 0.271452
675
siesta: 9 -0.285650 0.093819 -0.019798
676
siesta: 10 0.285660 0.093913 -0.019812
677
siesta: ----------------------------------------
678
siesta: Tot -0.000450 -0.026681 0.028832
679
680
siesta: Stress tensor (static) (eV/Ang**3):
681
siesta: -0.030121 -0.000002 0.000000
682
siesta: -0.000002 0.007051 0.002577
683
siesta: 0.000000 0.002577 -0.004563
684
685
siesta: Cell volume = 334.037723 Ang**3
686
687
siesta: Pressure (static):
688
siesta: Solid Molecule Units
689
siesta: 0.00010032 0.00005999 Ry/Bohr**3
690
siesta: 0.00921109 0.00550834 eV/Ang**3
691
siesta: 14.75794992 8.82542600 kBar
692
(Free)E+ p_basis*V_orbitals = -699.140965
693
(Free)Eharris+ p_basis*V_orbitals = -699.140966
694
695
siesta: Electric dipole (a.u.) = 0.000000 -0.000000 0.067975
696
siesta: Electric dipole (Debye) = 0.000000 -0.000000 0.172775
697
698
dhscf: Vacuum level (max, mean) = 0.049294 -0.148583 eV
699
>> End of run: 10-JUN-2018 22:02:03
700
Job completed
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Version: 2.0.1