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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/h2o_bands_polarized.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 21:46:52
11
12
***********************
13
* WELCOME TO SIESTA *
14
***********************
15
16
reinit: Reading from standard input
17
************************** Dump of input data file ****************************
18
SystemName Water molecule (bands)
19
SystemLabel h2o_bands_polarized
20
NumberOfAtoms 3
21
NumberOfSpecies 2
22
MeshCutoff 50 Ry
23
SpinPolarized True
24
%block ChemicalSpeciesLabel
25
1 8 O # Species index, atomic number, species label
26
2 1 H
27
%endblock ChemicalSpeciesLabel
28
AtomicCoordinatesFormat Ang
29
%block AtomicCoordinatesAndAtomicSpecies
30
0.000 0.000 0.000 1
31
0.757 0.586 0.000 2
32
-0.757 0.586 0.000 2
33
%endblock AtomicCoordinatesAndAtomicSpecies
34
LatticeConstant 1. Ang
35
%block LatticeVectors
36
10. 0. 0.
37
0. 10. 0.
38
0. 0. 3.
39
%endblock
40
BandLinesScale ReciprocalLatticeVectors
41
%block BandLines
42
1 0.000 0.000 0.000 \Gamma
43
20 0.000 0.000 0.500 K
44
%endblock BandLines
45
************************** End of input data file *****************************
46
47
reinit: -----------------------------------------------------------------------
48
reinit: System Name: Water molecule (bands
49
reinit: -----------------------------------------------------------------------
50
reinit: System Label: h2o_bands_polarized
51
reinit: -----------------------------------------------------------------------
52
53
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
54
Species number: 1 Label: O Atomic number: 8
55
Species number: 2 Label: H Atomic number: 1
56
Ground state valence configuration: 2s02 2p04
57
Reading pseudopotential information in formatted form from O.psf
58
59
Valence configuration for pseudopotential generation:
60
2s( 2.00) rc: 1.14
61
2p( 4.00) rc: 1.14
62
3d( 0.00) rc: 1.14
63
4f( 0.00) rc: 1.14
64
Ground state valence configuration: 1s01
65
Reading pseudopotential information in formatted form from H.psf
66
67
Valence configuration for pseudopotential generation:
68
1s( 1.00) rc: 1.25
69
2p( 0.00) rc: 1.25
70
3d( 0.00) rc: 1.25
71
4f( 0.00) rc: 1.25
72
For O, standard SIESTA heuristics set lmxkb to 3
73
(one more than the basis l, including polarization orbitals).
74
Use PS.lmax or PS.KBprojectors blocks to override.
75
For H, standard SIESTA heuristics set lmxkb to 2
76
(one more than the basis l, including polarization orbitals).
77
Use PS.lmax or PS.KBprojectors blocks to override.
78
79
<basis_specs>
80
===============================================================================
81
O Z= 8 Mass= 16.000 Charge= 0.17977+309
82
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
83
L=0 Nsemic=0 Cnfigmx=2
84
n=1 nzeta=2 polorb=0
85
splnorm: 0.15000
86
vcte: 0.0000
87
rinn: 0.0000
88
qcoe: 0.0000
89
qyuk: 0.0000
90
qwid: 0.10000E-01
91
rcs: 0.0000 0.0000
92
lambdas: 1.0000 1.0000
93
L=1 Nsemic=0 Cnfigmx=2
94
n=1 nzeta=2 polorb=1
95
splnorm: 0.15000
96
vcte: 0.0000
97
rinn: 0.0000
98
qcoe: 0.0000
99
qyuk: 0.0000
100
qwid: 0.10000E-01
101
rcs: 0.0000 0.0000
102
lambdas: 1.0000 1.0000
103
-------------------------------------------------------------------------------
104
L=0 Nkbl=1 erefs: 0.17977+309
105
L=1 Nkbl=1 erefs: 0.17977+309
106
L=2 Nkbl=1 erefs: 0.17977+309
107
L=3 Nkbl=1 erefs: 0.17977+309
108
===============================================================================
109
</basis_specs>
110
111
atom: Called for O (Z = 8)
112
113
read_vps: Pseudopotential generation method:
114
read_vps: ATM3 Troullier-Martins
115
Total valence charge: 6.00000
116
117
xc_check: Exchange-correlation functional:
118
xc_check: Ceperley-Alder
119
V l=0 = -2*Zval/r beyond r= 1.1278
120
V l=1 = -2*Zval/r beyond r= 1.1278
121
V l=2 = -2*Zval/r beyond r= 1.1278
122
V l=3 = -2*Zval/r beyond r= 1.1138
123
All V_l potentials equal beyond r= 1.1278
124
This should be close to max(r_c) in ps generation
125
All pots = -2*Zval/r beyond r= 1.1278
126
127
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
128
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
129
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
130
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
131
GHOST: No ghost state for L = 0
132
GHOST: No ghost state for L = 1
133
GHOST: No ghost state for L = 2
134
GHOST: No ghost state for L = 3
135
136
KBgen: Kleinman-Bylander projectors:
137
l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910
138
l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047
139
l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484
140
l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344
141
142
KBgen: Total number of Kleinman-Bylander projectors: 16
143
atom: -------------------------------------------------------------------------
144
145
atom: SANKEY-TYPE ORBITALS:
146
atom: Selected multiple-zeta basis: split
147
148
SPLIT: Orbitals with angular momentum L= 0
149
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SPLIT: Basis orbitals for state 2s
151
152
SPLIT: PAO cut-off radius determined from an
153
SPLIT: energy shift= 0.020000 Ry
154
155
izeta = 1
156
lambda = 1.000000
157
rc = 3.305093
158
energy = -1.723766
159
kinetic = 1.614911
160
potential(screened) = -3.338677
161
potential(ionic) = -11.304675
162
163
izeta = 2
164
rmatch = 2.510382
165
splitnorm = 0.150000
166
energy = -1.471299
167
kinetic = 2.446434
168
potential(screened) = -3.917732
169
potential(ionic) = -12.476133
170
171
SPLIT: Orbitals with angular momentum L= 1
172
173
SPLIT: Basis orbitals for state 2p
174
175
SPLIT: PAO cut-off radius determined from an
176
SPLIT: energy shift= 0.020000 Ry
177
178
izeta = 1
179
lambda = 1.000000
180
rc = 3.937239
181
energy = -0.658841
182
kinetic = 5.005986
183
potential(screened) = -5.664827
184
potential(ionic) = -13.452360
185
186
izeta = 2
187
rmatch = 2.541963
188
splitnorm = 0.150000
189
energy = -0.367441
190
kinetic = 7.530509
191
potential(screened) = -7.897949
192
potential(ionic) = -16.611953
193
194
POLgen: Perturbative polarization orbital with L= 2
195
196
POLgen: Polarization orbital for state 2p
197
198
izeta = 1
199
rc = 3.937239
200
energy = 2.398520
201
kinetic = 4.716729
202
potential(screened) = -2.318209
203
potential(ionic) = -8.603170
204
atom: Total number of Sankey-type orbitals: 13
205
206
atm_pop: Valence configuration (for local Pseudopot. screening):
207
2s( 2.00)
208
2p( 4.00)
209
Vna: chval, zval: 6.00000 6.00000
210
211
Vna: Cut-off radius for the neutral-atom potential: 3.937239
212
213
atom: _________________________________________________________________________
214
215
<basis_specs>
216
===============================================================================
217
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
218
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
219
L=0 Nsemic=0 Cnfigmx=1
220
n=1 nzeta=2 polorb=1
221
splnorm: 0.15000
222
vcte: 0.0000
223
rinn: 0.0000
224
qcoe: 0.0000
225
qyuk: 0.0000
226
qwid: 0.10000E-01
227
rcs: 0.0000 0.0000
228
lambdas: 1.0000 1.0000
229
-------------------------------------------------------------------------------
230
L=0 Nkbl=1 erefs: 0.17977+309
231
L=1 Nkbl=1 erefs: 0.17977+309
232
L=2 Nkbl=1 erefs: 0.17977+309
233
===============================================================================
234
</basis_specs>
235
236
atom: Called for H (Z = 1)
237
238
read_vps: Pseudopotential generation method:
239
read_vps: ATM3 Troullier-Martins
240
Total valence charge: 1.00000
241
242
xc_check: Exchange-correlation functional:
243
xc_check: Ceperley-Alder
244
V l=0 = -2*Zval/r beyond r= 1.2343
245
V l=1 = -2*Zval/r beyond r= 1.2189
246
V l=2 = -2*Zval/r beyond r= 1.2189
247
All V_l potentials equal beyond r= 1.2343
248
This should be close to max(r_c) in ps generation
249
All pots = -2*Zval/r beyond r= 1.2343
250
251
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
252
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
253
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
254
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
255
GHOST: No ghost state for L = 0
256
GHOST: No ghost state for L = 1
257
GHOST: No ghost state for L = 2
258
259
KBgen: Kleinman-Bylander projectors:
260
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
261
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
262
l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281
263
264
KBgen: Total number of Kleinman-Bylander projectors: 9
265
atom: -------------------------------------------------------------------------
266
267
atom: SANKEY-TYPE ORBITALS:
268
atom: Selected multiple-zeta basis: split
269
270
SPLIT: Orbitals with angular momentum L= 0
271
272
SPLIT: Basis orbitals for state 1s
273
274
SPLIT: PAO cut-off radius determined from an
275
SPLIT: energy shift= 0.020000 Ry
276
277
izeta = 1
278
lambda = 1.000000
279
rc = 4.828263
280
energy = -0.449375
281
kinetic = 0.929372
282
potential(screened) = -1.378747
283
potential(ionic) = -1.915047
284
285
izeta = 2
286
rmatch = 3.854947
287
splitnorm = 0.150000
288
energy = -0.336153
289
kinetic = 1.505294
290
potential(screened) = -1.841447
291
potential(ionic) = -2.413582
292
293
POLgen: Perturbative polarization orbital with L= 1
294
295
POLgen: Polarization orbital for state 1s
296
297
izeta = 1
298
rc = 4.828263
299
energy = 0.706972
300
kinetic = 1.396397
301
potential(screened) = -0.689424
302
potential(ionic) = -1.169792
303
atom: Total number of Sankey-type orbitals: 5
304
305
atm_pop: Valence configuration (for local Pseudopot. screening):
306
1s( 1.00)
307
Vna: chval, zval: 1.00000 1.00000
308
309
Vna: Cut-off radius for the neutral-atom potential: 4.828263
310
311
atom: _________________________________________________________________________
312
313
prinput: Basis input ----------------------------------------------------------
314
315
PAO.BasisType split
316
317
%block ChemicalSpeciesLabel
318
1 8 O # Species index, atomic number, species label
319
2 1 H # Species index, atomic number, species label
320
%endblock ChemicalSpeciesLabel
321
322
%block PAO.Basis # Define Basis set
323
O 2 # Species label, number of l-shells
324
n=2 0 2 # n, l, Nzeta
325
3.305 2.510
326
1.000 1.000
327
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
328
3.937 2.542
329
1.000 1.000
330
H 1 # Species label, number of l-shells
331
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
332
4.828 3.855
333
1.000 1.000
334
%endblock PAO.Basis
335
336
prinput: ----------------------------------------------------------------------
337
338
Dumping basis to NetCDF file O.ion.nc
339
Dumping basis to NetCDF file H.ion.nc
340
coor: Atomic-coordinates input format = Cartesian coordinates
341
coor: (in Angstroms)
342
343
siesta: Atomic coordinates (Bohr) and species
344
siesta: 0.00000 0.00000 0.00000 1 1
345
siesta: 1.43052 1.10738 0.00000 2 2
346
siesta: -1.43052 1.10738 0.00000 2 3
347
348
siesta: System type = chain
349
350
initatomlists: Number of atoms, orbitals, and projectors: 3 23 34
351
352
siesta: ******************** Simulation parameters ****************************
353
siesta:
354
siesta: The following are some of the parameters of the simulation.
355
siesta: A complete list of the parameters used, including default values,
356
siesta: can be found in file out.fdf
357
siesta:
358
redata: Non-Collinear-spin run = F
359
redata: SpinPolarized (Up/Down) run = T
360
redata: Number of spin components = 2
361
redata: Long output = F
362
redata: Number of Atomic Species = 2
363
redata: Charge density info will appear in .RHO file
364
redata: Write Mulliken Pop. = NO
365
redata: Matel table size (NRTAB) = 1024
366
redata: Mesh Cutoff = 50.0000 Ry
367
redata: Net charge of the system = 0.0000 |e|
368
redata: Min. number of SCF Iter = 0
369
redata: Max. number of SCF Iter = 50
370
redata: Mix DM or H after convergence = F
371
redata: Recompute H after scf cycle = F
372
redata: Mixing is linear
373
redata: Mix DM in first SCF step ? = F
374
redata: Write Pulay info on disk? = F
375
redata: Discard 1st Pulay DM after kick = F
376
redata: New DM Mixing Weight = 0.2500
377
redata: New DM Occupancy tolerance = 0.000000000001
378
redata: No kicks to SCF
379
redata: DM Mixing Weight for Kicks = 0.5000
380
redata: DM Tolerance for SCF = 0.000100
381
redata: Require (free) Energy convergence in SCF = F
382
redata: DM (free)Energy tolerance for SCF = 0.000010 eV
383
redata: Require Harris convergence for SCF = F
384
redata: DM Harris energy tolerance for SCF = 0.000010 eV
385
redata: Antiferro initial spin density = F
386
redata: Using Saved Data (generic) = F
387
redata: Use continuation files for DM = F
388
redata: Neglect nonoverlap interactions = F
389
redata: Method of Calculation = Diagonalization
390
redata: Divide and Conquer = T
391
redata: Electronic Temperature = 0.0019 Ry
392
redata: Fix the spin of the system = F
393
redata: Dynamics option = Single-point calculation
394
redata: ***********************************************************************
395
Total number of electrons: 8.000000
396
Total ionic charge: 8.000000
397
398
* ProcessorY, Blocksize: 2 3
399
400
401
* Orbital distribution balance (max,min): 3 2
402
403
Kpoints in: 1 . Kpoints trimmed: 1
404
405
siesta: k-grid: Number of k-points = 1
406
siesta: k-grid: Cutoff (effective) = 1.500 Ang
407
siesta: k-grid: Supercell and displacements
408
siesta: k-grid: 1 0 0 0.000
409
siesta: k-grid: 0 1 0 0.000
410
siesta: k-grid: 0 0 1 0.000
411
Using current reciprocal lattice vectors for BandLinesScale
412
Beware any cell changes by the end of the run
413
Using current reciprocal lattice vectors for BandLinesScale
414
Beware any cell changes by the end of the run
415
Naive supercell factors: 2 2 5
416
417
superc: Internal auxiliary supercell: 2 x 2 x 5 = 20
418
superc: Number of atoms, orbitals, and projectors: 60 460 680
419
420
====================================
421
Single-point calculation
422
====================================
423
424
superc: Internal auxiliary supercell: 2 x 2 x 5 = 20
425
superc: Number of atoms, orbitals, and projectors: 60 460 680
426
427
outcell: Unit cell vectors (Ang):
428
10.000000 0.000000 0.000000
429
0.000000 10.000000 0.000000
430
0.000000 0.000000 3.000000
431
432
outcell: Cell vector modules (Ang) : 10.000000 10.000000 3.000000
433
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
434
outcell: Cell volume (Ang**3) : 300.0000
435
New_DM. Step: 1
436
Initializing Density Matrix...
437
spin moment: S , {S} = 4.00000 0.0 0.0 4.00000
438
New grid distribution: 1
439
1 1: 24 1: 12 1: 2
440
2 1: 24 1: 12 3: 4
441
3 1: 24 1: 12 5: 6
442
4 1: 24 1: 12 7: 8
443
5 1: 24 13: 24 1: 2
444
6 1: 24 13: 24 3: 4
445
7 1: 24 13: 24 5: 6
446
8 1: 24 13: 24 7: 8
447
448
InitMesh: MESH = 48 x 48 x 16 = 36864
449
InitMesh: (bp) = 24 x 24 x 8 = 4608
450
InitMesh: Mesh cutoff (required, used) = 50.000 63.677 Ry
451
ExtMesh (bp) on 0 = 52 x 40 x 30 = 62400
452
New grid distribution: 2
453
1 1: 4 5: 22 1: 8
454
2 6: 24 3: 4 1: 8
455
3 6: 24 1: 2 1: 8
456
4 1: 5 1: 2 1: 8
457
5 5: 24 5: 22 1: 8
458
6 5: 24 23: 24 1: 8
459
7 1: 5 3: 4 1: 8
460
8 1: 4 23: 24 1: 8
461
New grid distribution: 3
462
1 1: 7 6: 21 1: 8
463
2 9: 24 3: 5 1: 8
464
3 9: 24 1: 2 1: 8
465
4 1: 8 1: 2 1: 8
466
5 8: 24 6: 21 1: 8
467
6 8: 24 22: 24 1: 8
468
7 1: 8 3: 5 1: 8
469
8 1: 7 22: 24 1: 8
470
Setting up quadratic distribution...
471
ExtMesh (bp) on 0 = 32 x 46 x 36 = 52992
472
PhiOnMesh: Number of (b)points on node 0 = 576
473
PhiOnMesh: nlist on node 0 = 2541
474
475
stepf: Fermi-Dirac step function
476
477
siesta: Program's energy decomposition (eV):
478
siesta: Ebs = -120.740017
479
siesta: Eions = 815.854478
480
siesta: Ena = 175.151731
481
siesta: Ekin = 341.667406
482
siesta: Enl = -52.736859
483
siesta: DEna = -0.000003
484
siesta: DUscf = 0.000000
485
siesta: DUext = 0.000000
486
siesta: Exc = -113.714162
487
siesta: eta*DQ = 0.000000
488
siesta: Emadel = 0.000000
489
siesta: Emeta = 0.000000
490
siesta: Emolmec = 0.000000
491
siesta: Ekinion = 0.000000
492
siesta: Eharris = -461.990598
493
siesta: Etot = -465.486366
494
siesta: FreeEng = -465.486366
495
496
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
497
scf: 1 -461.9906 -465.4864 -465.4864 0.92833 -4.8445
498
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
499
timer: Routine,Calls,Time,% = IterSCF 1 0.027 2.18
500
scf: 2 -467.3691 -463.6608 -463.6608 0.17543 -0.2596
501
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
502
scf: 3 -465.1981 -464.1542 -464.1542 0.06888 -0.4937
503
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
504
scf: 4 -465.0490 -464.3862 -464.3862 0.04052 -1.0396
505
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
506
scf: 5 -465.0369 -464.5496 -464.5496 0.03557 -1.1838
507
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
508
scf: 6 -465.0362 -464.6712 -464.6712 0.02904 -1.2168
509
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
510
scf: 7 -465.0364 -464.7625 -464.7625 0.02277 -1.2197
511
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
512
scf: 8 -465.0365 -464.8310 -464.8310 0.01762 -1.2156
513
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
514
scf: 9 -465.0366 -464.8824 -464.8824 0.01357 -1.2109
515
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
516
scf: 10 -465.0367 -464.9210 -464.9210 0.01045 -1.2069
517
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
518
scf: 11 -465.0367 -464.9499 -464.9499 0.00805 -1.2038
519
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
520
scf: 12 -465.0368 -464.9716 -464.9716 0.00620 -1.2016
521
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
522
scf: 13 -465.0368 -464.9879 -464.9879 0.00479 -1.1999
523
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
524
scf: 14 -465.0368 -465.0001 -465.0001 0.00370 -1.1986
525
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
526
scf: 15 -465.0368 -465.0093 -465.0093 0.00286 -1.1977
527
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
528
scf: 16 -465.0368 -465.0162 -465.0162 0.00221 -1.1970
529
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
530
scf: 17 -465.0368 -465.0213 -465.0213 0.00172 -1.1965
531
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
532
scf: 18 -465.0368 -465.0252 -465.0252 0.00133 -1.1961
533
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
534
scf: 19 -465.0368 -465.0281 -465.0281 0.00103 -1.1959
535
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
536
scf: 20 -465.0368 -465.0303 -465.0303 0.00080 -1.1956
537
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
538
scf: 21 -465.0368 -465.0319 -465.0319 0.00062 -1.1955
539
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
540
scf: 22 -465.0368 -465.0331 -465.0331 0.00048 -1.1954
541
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
542
scf: 23 -465.0368 -465.0341 -465.0341 0.00038 -1.1953
543
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
544
scf: 24 -465.0368 -465.0347 -465.0347 0.00029 -1.1952
545
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
546
scf: 25 -465.0368 -465.0353 -465.0353 0.00023 -1.1951
547
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
548
scf: 26 -465.0368 -465.0357 -465.0357 0.00018 -1.1951
549
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
550
scf: 27 -465.0368 -465.0359 -465.0359 0.00014 -1.1951
551
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
552
scf: 28 -465.0368 -465.0362 -465.0362 0.00011 -1.1950
553
spin moment: S , {S} = -0.00000 0.0 0.0 -0.00000
554
scf: 29 -465.0368 -465.0363 -465.0363 0.00008 -1.1950
555
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
556
557
SCF Convergence by dMax criterion
558
max |DM_out - DM_in|: 0.00008408
559
SCF cycle converged after 29 iterations
560
561
Using DM_out to compute the final energy and forces
562
563
siesta: E_KS(eV) = -465.0368
564
565
siesta: E_KS - E_eggbox = -465.0368
566
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
567
568
siesta: Atomic forces (eV/Ang):
569
----------------------------------------
570
Tot 0.000000 0.123858 -0.000000
571
----------------------------------------
572
Max 1.104369
573
Res 0.660458 sqrt( Sum f_i^2 / 3N )
574
----------------------------------------
575
Max 1.104369 constrained
576
577
Stress-tensor-Voigt (kbar): -13.11 -5.08 -21.39 -0.00 0.00 0.00
578
(Free)E + p*V (eV/cell) -462.5661
579
Target enthalpy (eV/cell) -465.0368
580
Computing bands...
581
582
siesta: Program's energy decomposition (eV):
583
siesta: Ebs = -99.542239
584
siesta: Eions = 815.854478
585
siesta: Ena = 175.151731
586
siesta: Ekin = 358.123990
587
siesta: Enl = -64.814832
588
siesta: DEna = -4.796111
589
siesta: DUscf = 0.894126
590
siesta: DUext = 0.000000
591
siesta: Exc = -113.741241
592
siesta: eta*DQ = 0.000000
593
siesta: Emadel = 0.000000
594
siesta: Emeta = 0.000000
595
siesta: Emolmec = 0.000000
596
siesta: Ekinion = 0.000000
597
siesta: Eharris = -465.036815
598
siesta: Etot = -465.036815
599
siesta: FreeEng = -465.036815
600
601
siesta: Final energy (eV):
602
siesta: Band Struct. = -99.542239
603
siesta: Kinetic = 358.123990
604
siesta: Hartree = 519.804030
605
siesta: Ext. field = 0.000000
606
siesta: Exch.-corr. = -113.741241
607
siesta: Ion-electron = -1348.238873
608
siesta: Ion-ion = 119.015279
609
siesta: Ekinion = 0.000000
610
siesta: Total = -465.036815
611
612
siesta: Atomic forces (eV/Ang):
613
siesta: 1 -0.000000 -1.104369 0.000000
614
siesta: 2 0.987912 0.614113 -0.000000
615
siesta: 3 -0.987912 0.614113 -0.000000
616
siesta: ----------------------------------------
617
siesta: Tot 0.000000 0.123858 -0.000000
618
619
siesta: Stress tensor (static) (eV/Ang**3):
620
siesta: -0.008184 -0.000000 -0.000000
621
siesta: -0.000000 -0.003172 -0.000000
622
siesta: 0.000000 0.000000 -0.013351
623
624
siesta: Cell volume = 300.000000 Ang**3
625
626
siesta: Pressure (static):
627
siesta: Solid Molecule Units
628
siesta: 0.00008970 0.00006347 Ry/Bohr**3
629
siesta: 0.00823580 0.00582796 eV/Ang**3
630
siesta: 13.19534804 9.33752808 kBar
631
(Free)E+ p_basis*V_orbitals = -464.451648
632
(Free)Eharris+ p_basis*V_orbitals = -464.451648
633
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000
634
635
siesta: Electric dipole (a.u.) = 0.000000 0.492675 -0.000000
636
siesta: Electric dipole (Debye) = 0.000000 1.252256 -0.000000
637
>> End of run: 10-JUN-2018 21:46:54
638
Job completed
Loggerhead is a web-based interface for Breezy
Version: 2.0.1