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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/anneal-cont.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 20:55:02
11
12
***********************
13
* WELCOME TO SIESTA *
14
***********************
15
16
reinit: Reading from standard input
17
************************** Dump of input data file ****************************
18
SystemName Water molecule -- md anneal
19
SystemLabel h2o
20
NumberOfAtoms 3
21
NumberOfSpecies 2
22
MeshCutoff 100 Ry
23
%block ChemicalSpeciesLabel
24
1 8 O # Species index, atomic number, species label
25
2 1 H
26
%endblock ChemicalSpeciesLabel
27
LatticeConstant 8.0 Ang
28
%block LatticeVectors
29
1.0 0.0 0.0
30
0.0 1.0 0.0
31
0.0 0.0 0.8
32
%endblock LatticeVectors
33
AtomicCoordinatesFormat Ang
34
%block AtomicCoordinatesAndAtomicSpecies
35
0.000 0.000 0.000 1
36
0.757 0.586 0.000 2
37
-0.757 0.586 0.000 2
38
%endblock AtomicCoordinatesAndAtomicSpecies
39
Solution.Method diagon
40
MeshCutoff 100 Ry
41
WriteCoorStep .true.
42
WriteForces .true.
43
WriteMDHistory .true.
44
MD.UseSaveXV T
45
MD.TypeOfRun Anneal
46
MD.InitialTemperature 600 K
47
MD.TargetTemperature 0 K
48
MD.Initial.Time.Step 1
49
MD.Final.Time.Step 20
50
MD.Length.Time.Step 0.2 fs
51
************************** End of input data file *****************************
52
53
reinit: -----------------------------------------------------------------------
54
reinit: System Name: Water molecule -- md anneal
55
reinit: -----------------------------------------------------------------------
56
reinit: System Label: h2o
57
reinit: -----------------------------------------------------------------------
58
59
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
60
Species number: 1 Label: O Atomic number: 8
61
Species number: 2 Label: H Atomic number: 1
62
Ground state valence configuration: 2s02 2p04
63
Reading pseudopotential information in formatted form from O.psf
64
65
Valence configuration for pseudopotential generation:
66
2s( 2.00) rc: 1.14
67
2p( 4.00) rc: 1.14
68
3d( 0.00) rc: 1.14
69
4f( 0.00) rc: 1.14
70
Ground state valence configuration: 1s01
71
Reading pseudopotential information in formatted form from H.psf
72
73
Valence configuration for pseudopotential generation:
74
1s( 1.00) rc: 1.25
75
2p( 0.00) rc: 1.25
76
3d( 0.00) rc: 1.25
77
4f( 0.00) rc: 1.25
78
For O, standard SIESTA heuristics set lmxkb to 3
79
(one more than the basis l, including polarization orbitals).
80
Use PS.lmax or PS.KBprojectors blocks to override.
81
For H, standard SIESTA heuristics set lmxkb to 2
82
(one more than the basis l, including polarization orbitals).
83
Use PS.lmax or PS.KBprojectors blocks to override.
84
85
<basis_specs>
86
===============================================================================
87
O Z= 8 Mass= 16.000 Charge= 0.17977+309
88
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
89
L=0 Nsemic=0 Cnfigmx=2
90
n=1 nzeta=2 polorb=0
91
splnorm: 0.15000
92
vcte: 0.0000
93
rinn: 0.0000
94
qcoe: 0.0000
95
qyuk: 0.0000
96
qwid: 0.10000E-01
97
rcs: 0.0000 0.0000
98
lambdas: 1.0000 1.0000
99
L=1 Nsemic=0 Cnfigmx=2
100
n=1 nzeta=2 polorb=1
101
splnorm: 0.15000
102
vcte: 0.0000
103
rinn: 0.0000
104
qcoe: 0.0000
105
qyuk: 0.0000
106
qwid: 0.10000E-01
107
rcs: 0.0000 0.0000
108
lambdas: 1.0000 1.0000
109
-------------------------------------------------------------------------------
110
L=0 Nkbl=1 erefs: 0.17977+309
111
L=1 Nkbl=1 erefs: 0.17977+309
112
L=2 Nkbl=1 erefs: 0.17977+309
113
L=3 Nkbl=1 erefs: 0.17977+309
114
===============================================================================
115
</basis_specs>
116
117
atom: Called for O (Z = 8)
118
119
read_vps: Pseudopotential generation method:
120
read_vps: ATM3 Troullier-Martins
121
Total valence charge: 6.00000
122
123
xc_check: Exchange-correlation functional:
124
xc_check: Ceperley-Alder
125
V l=0 = -2*Zval/r beyond r= 1.1278
126
V l=1 = -2*Zval/r beyond r= 1.1278
127
V l=2 = -2*Zval/r beyond r= 1.1278
128
V l=3 = -2*Zval/r beyond r= 1.1138
129
All V_l potentials equal beyond r= 1.1278
130
This should be close to max(r_c) in ps generation
131
All pots = -2*Zval/r beyond r= 1.1278
132
133
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
134
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
135
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
136
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
137
GHOST: No ghost state for L = 0
138
GHOST: No ghost state for L = 1
139
GHOST: No ghost state for L = 2
140
GHOST: No ghost state for L = 3
141
142
KBgen: Kleinman-Bylander projectors:
143
l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910
144
l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047
145
l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484
146
l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344
147
148
KBgen: Total number of Kleinman-Bylander projectors: 16
149
atom: -------------------------------------------------------------------------
150
151
atom: SANKEY-TYPE ORBITALS:
152
atom: Selected multiple-zeta basis: split
153
154
SPLIT: Orbitals with angular momentum L= 0
155
156
SPLIT: Basis orbitals for state 2s
157
158
SPLIT: PAO cut-off radius determined from an
159
SPLIT: energy shift= 0.020000 Ry
160
161
izeta = 1
162
lambda = 1.000000
163
rc = 3.305093
164
energy = -1.723766
165
kinetic = 1.614911
166
potential(screened) = -3.338677
167
potential(ionic) = -11.304675
168
169
izeta = 2
170
rmatch = 2.510382
171
splitnorm = 0.150000
172
energy = -1.471299
173
kinetic = 2.446434
174
potential(screened) = -3.917732
175
potential(ionic) = -12.476133
176
177
SPLIT: Orbitals with angular momentum L= 1
178
179
SPLIT: Basis orbitals for state 2p
180
181
SPLIT: PAO cut-off radius determined from an
182
SPLIT: energy shift= 0.020000 Ry
183
184
izeta = 1
185
lambda = 1.000000
186
rc = 3.937239
187
energy = -0.658841
188
kinetic = 5.005986
189
potential(screened) = -5.664827
190
potential(ionic) = -13.452360
191
192
izeta = 2
193
rmatch = 2.541963
194
splitnorm = 0.150000
195
energy = -0.367441
196
kinetic = 7.530509
197
potential(screened) = -7.897949
198
potential(ionic) = -16.611953
199
200
POLgen: Perturbative polarization orbital with L= 2
201
202
POLgen: Polarization orbital for state 2p
203
204
izeta = 1
205
rc = 3.937239
206
energy = 2.398520
207
kinetic = 4.716729
208
potential(screened) = -2.318209
209
potential(ionic) = -8.603170
210
atom: Total number of Sankey-type orbitals: 13
211
212
atm_pop: Valence configuration (for local Pseudopot. screening):
213
2s( 2.00)
214
2p( 4.00)
215
Vna: chval, zval: 6.00000 6.00000
216
217
Vna: Cut-off radius for the neutral-atom potential: 3.937239
218
219
atom: _________________________________________________________________________
220
221
<basis_specs>
222
===============================================================================
223
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
224
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
225
L=0 Nsemic=0 Cnfigmx=1
226
n=1 nzeta=2 polorb=1
227
splnorm: 0.15000
228
vcte: 0.0000
229
rinn: 0.0000
230
qcoe: 0.0000
231
qyuk: 0.0000
232
qwid: 0.10000E-01
233
rcs: 0.0000 0.0000
234
lambdas: 1.0000 1.0000
235
-------------------------------------------------------------------------------
236
L=0 Nkbl=1 erefs: 0.17977+309
237
L=1 Nkbl=1 erefs: 0.17977+309
238
L=2 Nkbl=1 erefs: 0.17977+309
239
===============================================================================
240
</basis_specs>
241
242
atom: Called for H (Z = 1)
243
244
read_vps: Pseudopotential generation method:
245
read_vps: ATM3 Troullier-Martins
246
Total valence charge: 1.00000
247
248
xc_check: Exchange-correlation functional:
249
xc_check: Ceperley-Alder
250
V l=0 = -2*Zval/r beyond r= 1.2343
251
V l=1 = -2*Zval/r beyond r= 1.2189
252
V l=2 = -2*Zval/r beyond r= 1.2189
253
All V_l potentials equal beyond r= 1.2343
254
This should be close to max(r_c) in ps generation
255
All pots = -2*Zval/r beyond r= 1.2343
256
257
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
258
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
259
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
260
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
261
GHOST: No ghost state for L = 0
262
GHOST: No ghost state for L = 1
263
GHOST: No ghost state for L = 2
264
265
KBgen: Kleinman-Bylander projectors:
266
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
267
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
268
l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281
269
270
KBgen: Total number of Kleinman-Bylander projectors: 9
271
atom: -------------------------------------------------------------------------
272
273
atom: SANKEY-TYPE ORBITALS:
274
atom: Selected multiple-zeta basis: split
275
276
SPLIT: Orbitals with angular momentum L= 0
277
278
SPLIT: Basis orbitals for state 1s
279
280
SPLIT: PAO cut-off radius determined from an
281
SPLIT: energy shift= 0.020000 Ry
282
283
izeta = 1
284
lambda = 1.000000
285
rc = 4.828263
286
energy = -0.449375
287
kinetic = 0.929372
288
potential(screened) = -1.378747
289
potential(ionic) = -1.915047
290
291
izeta = 2
292
rmatch = 3.854947
293
splitnorm = 0.150000
294
energy = -0.336153
295
kinetic = 1.505294
296
potential(screened) = -1.841447
297
potential(ionic) = -2.413582
298
299
POLgen: Perturbative polarization orbital with L= 1
300
301
POLgen: Polarization orbital for state 1s
302
303
izeta = 1
304
rc = 4.828263
305
energy = 0.706972
306
kinetic = 1.396397
307
potential(screened) = -0.689424
308
potential(ionic) = -1.169792
309
atom: Total number of Sankey-type orbitals: 5
310
311
atm_pop: Valence configuration (for local Pseudopot. screening):
312
1s( 1.00)
313
Vna: chval, zval: 1.00000 1.00000
314
315
Vna: Cut-off radius for the neutral-atom potential: 4.828263
316
317
atom: _________________________________________________________________________
318
319
prinput: Basis input ----------------------------------------------------------
320
321
PAO.BasisType split
322
323
%block ChemicalSpeciesLabel
324
1 8 O # Species index, atomic number, species label
325
2 1 H # Species index, atomic number, species label
326
%endblock ChemicalSpeciesLabel
327
328
%block PAO.Basis # Define Basis set
329
O 2 # Species label, number of l-shells
330
n=2 0 2 # n, l, Nzeta
331
3.305 2.510
332
1.000 1.000
333
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
334
3.937 2.542
335
1.000 1.000
336
H 1 # Species label, number of l-shells
337
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
338
4.828 3.855
339
1.000 1.000
340
%endblock PAO.Basis
341
342
prinput: ----------------------------------------------------------------------
343
344
Dumping basis to NetCDF file O.ion.nc
345
Dumping basis to NetCDF file H.ion.nc
346
coor: Atomic-coordinates input format = Cartesian coordinates
347
coor: (in Angstroms)
348
349
siesta: WARNING: XV file not found
350
351
siesta: Atomic coordinates (Bohr) and species
352
siesta: 0.00000 0.00000 0.00000 1 1
353
siesta: 1.43052 1.10738 0.00000 2 2
354
siesta: -1.43052 1.10738 0.00000 2 3
355
356
siesta: System type = molecule
357
358
initatomlists: Number of atoms, orbitals, and projectors: 3 23 34
359
360
siesta: ******************** Simulation parameters ****************************
361
siesta:
362
siesta: The following are some of the parameters of the simulation.
363
siesta: A complete list of the parameters used, including default values,
364
siesta: can be found in file out.fdf
365
siesta:
366
redata: Non-Collinear-spin run = F
367
redata: SpinPolarized (Up/Down) run = F
368
redata: Number of spin components = 1
369
redata: Long output = F
370
redata: Number of Atomic Species = 2
371
redata: Charge density info will appear in .RHO file
372
redata: Write Mulliken Pop. = NO
373
redata: Matel table size (NRTAB) = 1024
374
redata: Mesh Cutoff = 100.0000 Ry
375
redata: Net charge of the system = 0.0000 |e|
376
redata: Min. number of SCF Iter = 0
377
redata: Max. number of SCF Iter = 50
378
redata: Mix DM or H after convergence = F
379
redata: Recompute H after scf cycle = F
380
redata: Mixing is linear
381
redata: Mix DM in first SCF step ? = F
382
redata: Write Pulay info on disk? = F
383
redata: Discard 1st Pulay DM after kick = F
384
redata: New DM Mixing Weight = 0.2500
385
redata: New DM Occupancy tolerance = 0.000000000001
386
redata: No kicks to SCF
387
redata: DM Mixing Weight for Kicks = 0.5000
388
redata: DM Tolerance for SCF = 0.000100
389
redata: Require (free) Energy convergence in SCF = F
390
redata: DM (free)Energy tolerance for SCF = 0.000010 eV
391
redata: Require Harris convergence for SCF = F
392
redata: DM Harris energy tolerance for SCF = 0.000010 eV
393
redata: Using Saved Data (generic) = F
394
redata: Use continuation files for DM = F
395
redata: Neglect nonoverlap interactions = F
396
redata: Method of Calculation = Diagonalization
397
redata: Divide and Conquer = T
398
redata: Electronic Temperature = 0.0019 Ry
399
redata: Fix the spin of the system = F
400
redata: Dynamics option = Annealing MD run
401
redata: Initial MD time step = 1
402
redata: Final MD time step = 20
403
redata: Length of MD time step = 0.2000 fs
404
redata: Initial Temperature of MD run = 600.0000 K
405
redata: Annealing Option = Temperature and Pressure
406
redata: Target Temperature = 0.0000 Kelvin
407
redata: Target Pressure = 0.0000 Ry/Bohr**3
408
redata: Annealing Relaxation Time = 100.0000 fs
409
redata: Approx. Bulk Modulus = 0.0068 Ry/Bohr**3
410
redata: ***********************************************************************
411
Total number of electrons: 8.000000
412
Total ionic charge: 8.000000
413
414
* ProcessorY, Blocksize: 2 3
415
416
417
* Orbital distribution balance (max,min): 3 2
418
419
Kpoints in: 1 . Kpoints trimmed: 1
420
421
siesta: k-grid: Number of k-points = 1
422
siesta: k-grid: Cutoff (effective) = 3.200 Ang
423
siesta: k-grid: Supercell and displacements
424
siesta: k-grid: 1 0 0 0.000
425
siesta: k-grid: 0 1 0 0.000
426
siesta: k-grid: 0 0 1 0.000
427
428
====================================
429
Begin MD step = 1
430
====================================
431
432
outcoor: Atomic coordinates (Ang):
433
0.00000000 0.00000000 0.00000000 1 1 O
434
0.75700000 0.58600000 0.00000000 2 2 H
435
-0.75700000 0.58600000 0.00000000 2 3 H
436
437
outcell: Unit cell vectors (Ang):
438
8.000000 0.000000 0.000000
439
0.000000 8.000000 0.000000
440
0.000000 0.000000 6.400000
441
442
outcell: Cell vector modules (Ang) : 8.000000 8.000000 6.400000
443
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
444
outcell: Cell volume (Ang**3) : 409.6000
445
New_DM. Step: 1
446
Initializing Density Matrix...
447
New grid distribution: 1
448
1 1: 25 1: 13 1: 5
449
2 1: 25 1: 13 6: 10
450
3 1: 25 1: 13 11: 15
451
4 1: 25 1: 13 16: 20
452
5 1: 25 14: 25 1: 5
453
6 1: 25 14: 25 6: 10
454
7 1: 25 14: 25 11: 15
455
8 1: 25 14: 25 16: 20
456
457
InitMesh: MESH = 50 x 50 x 40 = 100000
458
InitMesh: (bp) = 25 x 25 x 20 = 12500
459
InitMesh: Mesh cutoff (required, used) = 100.000 107.960 Ry
460
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
461
New grid distribution: 2
462
1 7: 25 6: 25 1: 6
463
2 7: 25 1: 5 1: 6
464
3 7: 25 1: 5 7: 20
465
4 1: 6 1: 5 7: 20
466
5 1: 6 6: 25 1: 6
467
6 1: 6 1: 5 1: 6
468
7 7: 25 6: 25 7: 20
469
8 1: 6 6: 25 7: 20
470
New grid distribution: 3
471
1 1: 9 7: 25 1: 7
472
2 11: 25 1: 6 1: 8
473
3 1: 9 7: 25 8: 20
474
4 11: 25 1: 6 9: 20
475
5 10: 25 7: 25 1: 7
476
6 1: 10 1: 6 9: 20
477
7 10: 25 7: 25 8: 20
478
8 1: 10 1: 6 1: 8
479
Setting up quadratic distribution...
480
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
481
PhiOnMesh: Number of (b)points on node 0 = 2280
482
PhiOnMesh: nlist on node 0 = 5165
483
484
stepf: Fermi-Dirac step function
485
486
siesta: Program's energy decomposition (eV):
487
siesta: Ebs = -124.150764
488
siesta: Eions = 815.854478
489
siesta: Ena = 175.155695
490
siesta: Ekin = 341.667406
491
siesta: Enl = -52.736859
492
siesta: DEna = -0.000003
493
siesta: DUscf = 0.000000
494
siesta: DUext = 0.000000
495
siesta: Exc = -109.902575
496
siesta: eta*DQ = 0.000000
497
siesta: Emadel = 0.000000
498
siesta: Emeta = 0.000000
499
siesta: Emolmec = 0.000000
500
siesta: Ekinion = 0.000000
501
siesta: Eharris = -466.548841
502
siesta: Etot = -461.670815
503
siesta: FreeEng = -461.670815
504
505
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
506
scf: 1 -466.5488 -461.6708 -461.6708 1.43376 -4.4216
507
timer: Routine,Calls,Time,% = IterSCF 1 0.018 1.45
508
scf: 2 -467.3089 -464.9907 -464.9907 0.21183 0.2870
509
scf: 3 -465.9349 -465.2989 -465.2989 0.05893 -1.4549
510
scf: 4 -465.8319 -465.4380 -465.4380 0.02205 -1.9215
511
scf: 5 -465.8229 -465.5347 -465.5347 0.01130 -2.0512
512
scf: 6 -465.8220 -465.6066 -465.6066 0.00677 -2.0857
513
scf: 7 -465.8219 -465.6605 -465.6605 0.00449 -2.0935
514
scf: 8 -465.8219 -465.7008 -465.7008 0.00314 -2.0942
515
scf: 9 -465.8219 -465.7311 -465.7311 0.00224 -2.0934
516
scf: 10 -465.8219 -465.7538 -465.7538 0.00162 -2.0925
517
scf: 11 -465.8219 -465.7708 -465.7708 0.00118 -2.0917
518
scf: 12 -465.8219 -465.7836 -465.7836 0.00088 -2.0912
519
scf: 13 -465.8219 -465.7932 -465.7932 0.00066 -2.0909
520
scf: 14 -465.8219 -465.8003 -465.8003 0.00050 -2.0907
521
scf: 15 -465.8219 -465.8057 -465.8057 0.00038 -2.0905
522
scf: 16 -465.8219 -465.8098 -465.8098 0.00029 -2.0904
523
scf: 17 -465.8219 -465.8128 -465.8128 0.00022 -2.0903
524
scf: 18 -465.8219 -465.8151 -465.8151 0.00016 -2.0903
525
scf: 19 -465.8219 -465.8168 -465.8168 0.00012 -2.0902
526
scf: 20 -465.8219 -465.8181 -465.8181 0.00009 -2.0902
527
528
SCF Convergence by dMax criterion
529
max |DM_out - DM_in|: 0.00009368
530
SCF cycle converged after 20 iterations
531
532
Using DM_out to compute the final energy and forces
533
534
siesta: E_KS(eV) = -465.8219
535
536
siesta: E_KS - E_eggbox = -465.8219
537
538
siesta: Atomic forces (eV/Ang):
539
1 -0.000000 -0.692052 0.000000
540
2 0.665845 0.318936 -0.000000
541
3 -0.665845 0.318936 -0.000000
542
----------------------------------------
543
Tot 0.000000 -0.054180 -0.000000
544
----------------------------------------
545
Max 0.692052
546
Res 0.417542 sqrt( Sum f_i^2 / 3N )
547
----------------------------------------
548
Max 0.692052 constrained
549
550
Stress-tensor-Voigt (kbar): -4.35 -2.33 -1.07 0.36 -0.00 0.08
551
(Free)E + p*V (eV/cell) -465.1611
552
Target enthalpy (eV/cell) -465.8219
553
554
siesta: Stress tensor (static) (eV/Ang**3):
555
-0.002567 -0.000000 0.000000
556
-0.000000 -0.001103 -0.000000
557
0.000000 0.000000 -0.000417
558
559
siesta: Pressure (static): 2.18332425 kBar
560
561
siesta: Stress tensor (total) (eV/Ang**3):
562
-0.002718 0.000223 0.000048
563
0.000223 -0.001455 -0.000003
564
0.000048 -0.000003 -0.000667
565
566
siesta: Pressure (total): 2.58488308 kBar
567
Anneal: Kinetic Energy= 1.1399990885723087E-002
568
Anneal: Velocity scale factor = 0.99899949949937417
569
Anneal: Cell scale factor = 1.0000021414778193
570
571
siesta: Temp_ion = 598.800 K
572
573
====================================
574
Begin MD step = 2
575
====================================
576
577
outcoor: Atomic coordinates (Ang):
578
0.00019044 -0.00042344 0.00038829 1 1 O
579
0.75259898 0.59325565 -0.00010608 2 2 H
580
-0.75561591 0.58544752 -0.00604507 2 3 H
581
582
outcell: Unit cell vectors (Ang):
583
8.000070 0.000000 0.000000
584
0.000000 8.000037 0.000000
585
0.000000 0.000000 6.400014
586
587
outcell: Cell vector modules (Ang) : 8.000070 8.000037 6.400014
588
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
589
outcell: Cell volume (Ang**3) : 409.6064
590
New_DM. Step: 2
591
Re-using DM from previous geometry...
592
Re-using DM without extrapolation for lack of history
593
Density Matrix sparsity pattern changed.
594
New grid distribution: 1
595
1 1: 25 1: 13 1: 5
596
2 1: 25 1: 13 6: 10
597
3 1: 25 1: 13 11: 15
598
4 1: 25 1: 13 16: 20
599
5 1: 25 14: 25 1: 5
600
6 1: 25 14: 25 6: 10
601
7 1: 25 14: 25 11: 15
602
8 1: 25 14: 25 16: 20
603
604
InitMesh: MESH = 50 x 50 x 40 = 100000
605
InitMesh: (bp) = 25 x 25 x 20 = 12500
606
InitMesh: Mesh cutoff (required, used) = 100.000 107.958 Ry
607
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
608
New grid distribution: 2
609
1 7: 25 6: 25 1: 6
610
2 7: 25 1: 5 1: 6
611
3 7: 25 1: 5 7: 20
612
4 1: 6 1: 5 7: 20
613
5 1: 6 6: 25 1: 6
614
6 1: 6 1: 5 1: 6
615
7 7: 25 6: 25 7: 20
616
8 1: 6 6: 25 7: 20
617
New grid distribution: 3
618
1 1: 9 7: 25 1: 7
619
2 11: 25 1: 6 1: 8
620
3 1: 9 7: 25 8: 20
621
4 11: 25 1: 6 9: 20
622
5 10: 25 7: 25 1: 7
623
6 1: 10 1: 6 9: 20
624
7 10: 25 7: 25 8: 20
625
8 1: 10 1: 6 1: 8
626
Setting up quadratic distribution...
627
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
628
PhiOnMesh: Number of (b)points on node 0 = 2280
629
PhiOnMesh: nlist on node 0 = 5155
630
631
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
632
scf: 1 -465.8204 -465.8237 -465.8237 0.00537 -2.1118
633
scf: 2 -465.8203 -465.8202 -465.8202 0.00141 -2.1350
634
scf: 3 -465.8203 -465.8202 -465.8202 0.00052 -2.1261
635
scf: 4 -465.8203 -465.8202 -465.8202 0.00025 -2.1232
636
scf: 5 -465.8203 -465.8202 -465.8202 0.00016 -2.1222
637
scf: 6 -465.8203 -465.8202 -465.8202 0.00011 -2.1218
638
scf: 7 -465.8203 -465.8202 -465.8202 0.00008 -2.1216
639
640
SCF Convergence by dMax criterion
641
max |DM_out - DM_in|: 0.00007525
642
SCF cycle converged after 7 iterations
643
644
Using DM_out to compute the final energy and forces
645
646
siesta: E_KS(eV) = -465.8203
647
648
siesta: Atomic forces (eV/Ang):
649
1 0.095578 -0.644552 -0.006061
650
2 0.653420 0.265939 0.001082
651
3 -0.751912 0.332568 -0.005878
652
----------------------------------------
653
Tot -0.002914 -0.046045 -0.010857
654
----------------------------------------
655
Max 0.751912
656
Res 0.421414 sqrt( Sum f_i^2 / 3N )
657
----------------------------------------
658
Max 0.751912 constrained
659
660
Stress-tensor-Voigt (kbar): -4.57 -2.24 -1.07 0.56 0.00 0.06
661
(Free)E + p*V (eV/cell) -465.1491
662
Target enthalpy (eV/cell) -465.8203
663
664
siesta: Stress tensor (static) (eV/Ang**3):
665
-0.002700 0.000125 -0.000011
666
0.000127 -0.001047 0.000006
667
-0.000011 0.000005 -0.000417
668
669
siesta: Pressure (static): 2.22436586 kBar
670
671
siesta: Stress tensor (total) (eV/Ang**3):
672
-0.002850 0.000348 0.000037
673
0.000349 -0.001398 0.000003
674
0.000037 0.000003 -0.000667
675
676
siesta: Pressure (total): 2.62511906 kBar
677
Anneal: Kinetic Energy= 1.1233933623365595E-002
678
Anneal: Velocity scale factor = 0.99899949949937417
679
Anneal: Cell scale factor = 1.0000021392695719
680
681
siesta: Temp_ion = 590.078 K
682
683
====================================
684
Begin MD step = 3
685
====================================
686
687
outcoor: Atomic coordinates (Ang):
688
0.00038280 -0.00086146 0.00077566 1 1 O
689
0.74845461 0.60059756 -0.00021154 2 2 H
690
-0.75451983 0.58502210 -0.01208029 2 3 H
691
692
outcell: Unit cell vectors (Ang):
693
8.000142 0.000000 0.000000
694
0.000000 8.000074 0.000000
695
0.000000 0.000000 6.400027
696
697
outcell: Cell vector modules (Ang) : 8.000142 8.000074 6.400027
698
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
699
outcell: Cell volume (Ang**3) : 409.6128
700
New_DM. Step: 3
701
Re-using DM from previous geometry...
702
Extrapolating Density Matrix...
703
New grid distribution: 1
704
1 1: 25 1: 13 1: 5
705
2 1: 25 1: 13 6: 10
706
3 1: 25 1: 13 11: 15
707
4 1: 25 1: 13 16: 20
708
5 1: 25 14: 25 1: 5
709
6 1: 25 14: 25 6: 10
710
7 1: 25 14: 25 11: 15
711
8 1: 25 14: 25 16: 20
712
713
InitMesh: MESH = 50 x 50 x 40 = 100000
714
InitMesh: (bp) = 25 x 25 x 20 = 12500
715
InitMesh: Mesh cutoff (required, used) = 100.000 107.956 Ry
716
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
717
New grid distribution: 2
718
1 7: 25 6: 25 1: 6
719
2 7: 25 1: 5 1: 6
720
3 7: 25 1: 5 7: 20
721
4 1: 6 1: 5 7: 20
722
5 1: 6 6: 25 1: 6
723
6 1: 6 1: 5 1: 6
724
7 7: 25 6: 25 7: 20
725
8 1: 6 6: 25 7: 20
726
New grid distribution: 3
727
1 1: 9 7: 25 1: 7
728
2 11: 25 1: 6 1: 8
729
3 1: 9 7: 25 8: 20
730
4 11: 25 1: 6 9: 20
731
5 10: 25 7: 25 1: 7
732
6 1: 10 1: 6 9: 20
733
7 10: 25 7: 25 8: 20
734
8 1: 10 1: 6 1: 8
735
Setting up quadratic distribution...
736
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
737
PhiOnMesh: Number of (b)points on node 0 = 2280
738
PhiOnMesh: nlist on node 0 = 5157
739
740
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
741
scf: 1 -465.8187 -465.8153 -465.8153 0.00056 -2.1519
742
scf: 2 -465.8187 -465.8187 -465.8187 0.00025 -2.1558
743
scf: 3 -465.8187 -465.8187 -465.8187 0.00009 -2.1542
744
745
SCF Convergence by dMax criterion
746
max |DM_out - DM_in|: 0.00009114
747
SCF cycle converged after 3 iterations
748
749
Using DM_out to compute the final energy and forces
750
751
siesta: E_KS(eV) = -465.8187
752
753
siesta: Atomic forces (eV/Ang):
754
1 0.188231 -0.578164 -0.010626
755
2 0.627856 0.205185 0.002590
756
3 -0.821590 0.335330 -0.012844
757
----------------------------------------
758
Tot -0.005502 -0.037649 -0.020880
759
----------------------------------------
760
Max 0.821590
761
Res 0.420813 sqrt( Sum f_i^2 / 3N )
762
----------------------------------------
763
Max 0.821590 constrained
764
765
Stress-tensor-Voigt (kbar): -4.66 -2.12 -1.07 0.74 0.02 0.02
766
(Free)E + p*V (eV/cell) -465.1502
767
Target enthalpy (eV/cell) -465.8187
768
769
siesta: Stress tensor (static) (eV/Ang**3):
770
-0.002779 0.000247 -0.000025
771
0.000247 -0.000961 0.000012
772
-0.000025 0.000011 -0.000417
773
774
siesta: Pressure (static): 2.21972731 kBar
775
776
siesta: Stress tensor (total) (eV/Ang**3):
777
-0.002910 0.000459 0.000013
778
0.000459 -0.001321 0.000015
779
0.000013 0.000014 -0.000665
780
781
siesta: Pressure (total): 2.61463667 kBar
782
Anneal: Kinetic Energy= 1.1072192901592710E-002
783
Anneal: Velocity scale factor = 0.99899949949937417
784
Anneal: Cell scale factor = 1.0000021352119379
785
786
siesta: Temp_ion = 581.582 K
787
788
====================================
789
Begin MD step = 4
790
====================================
791
792
outcoor: Atomic coordinates (Ang):
793
0.00057927 -0.00131244 0.00116200 1 1 O
794
0.74455657 0.60800245 -0.00031580 2 2 H
795
-0.75373745 0.58472447 -0.01810833 2 3 H
796
797
outcell: Unit cell vectors (Ang):
798
8.000216 0.000000 0.000000
799
0.000000 8.000108 0.000000
800
0.000000 0.000000 6.400041
801
802
outcell: Cell vector modules (Ang) : 8.000216 8.000108 6.400041
803
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
804
outcell: Cell volume (Ang**3) : 409.6192
805
New_DM. Step: 4
806
Re-using DM from previous geometry...
807
Extrapolating Density Matrix...
808
New grid distribution: 1
809
1 1: 25 1: 13 1: 5
810
2 1: 25 1: 13 6: 10
811
3 1: 25 1: 13 11: 15
812
4 1: 25 1: 13 16: 20
813
5 1: 25 14: 25 1: 5
814
6 1: 25 14: 25 6: 10
815
7 1: 25 14: 25 11: 15
816
8 1: 25 14: 25 16: 20
817
818
InitMesh: MESH = 50 x 50 x 40 = 100000
819
InitMesh: (bp) = 25 x 25 x 20 = 12500
820
InitMesh: Mesh cutoff (required, used) = 100.000 107.954 Ry
821
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
822
New grid distribution: 2
823
1 7: 25 6: 25 1: 6
824
2 7: 25 1: 5 1: 6
825
3 7: 25 1: 5 7: 20
826
4 1: 6 1: 5 7: 20
827
5 1: 6 6: 25 1: 6
828
6 1: 6 1: 5 1: 6
829
7 7: 25 6: 25 7: 20
830
8 1: 6 6: 25 7: 20
831
New grid distribution: 3
832
1 1: 9 7: 25 1: 7
833
2 11: 25 1: 6 1: 8
834
3 1: 9 7: 25 8: 20
835
4 11: 25 1: 6 9: 20
836
5 10: 25 7: 25 1: 7
837
6 1: 10 1: 6 9: 20
838
7 10: 25 7: 25 8: 20
839
8 1: 10 1: 6 1: 8
840
Setting up quadratic distribution...
841
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
842
PhiOnMesh: Number of (b)points on node 0 = 2280
843
PhiOnMesh: nlist on node 0 = 5142
844
845
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
846
scf: 1 -465.8172 -465.8138 -465.8138 0.00071 -2.1825
847
scf: 2 -465.8172 -465.8172 -465.8172 0.00060 -2.1923
848
scf: 3 -465.8172 -465.8172 -465.8172 0.00018 -2.1879
849
scf: 4 -465.8172 -465.8172 -465.8172 0.00006 -2.1866
850
851
SCF Convergence by dMax criterion
852
max |DM_out - DM_in|: 0.00005975
853
SCF cycle converged after 4 iterations
854
855
Using DM_out to compute the final energy and forces
856
857
siesta: E_KS(eV) = -465.8172
858
859
siesta: Atomic forces (eV/Ang):
860
1 0.275882 -0.489646 -0.015534
861
2 0.589705 0.135172 0.004677
862
3 -0.873229 0.326042 -0.019657
863
----------------------------------------
864
Tot -0.007642 -0.028432 -0.030514
865
----------------------------------------
866
Max 0.873229
867
Res 0.415180 sqrt( Sum f_i^2 / 3N )
868
----------------------------------------
869
Max 0.873229 constrained
870
871
Stress-tensor-Voigt (kbar): -4.67 -1.94 -1.06 0.90 0.04 -0.02
872
(Free)E + p*V (eV/cell) -465.1638
873
Target enthalpy (eV/cell) -465.8172
874
875
siesta: Stress tensor (static) (eV/Ang**3):
876
-0.002800 0.000363 -0.000039
877
0.000363 -0.000840 0.000017
878
-0.000039 0.000017 -0.000416
879
880
siesta: Pressure (static): 2.16643992 kBar
881
882
siesta: Stress tensor (total) (eV/Ang**3):
883
-0.002913 0.000564 -0.000013
884
0.000564 -0.001208 0.000026
885
-0.000013 0.000026 -0.000664
886
887
siesta: Pressure (total): 2.55565731 kBar
888
Anneal: Kinetic Energy= 1.0917299417737680E-002
889
Anneal: Velocity scale factor = 0.99899949949937417
890
Anneal: Cell scale factor = 1.0000021320983152
891
892
siesta: Temp_ion = 573.446 K
893
894
====================================
895
Begin MD step = 5
896
====================================
897
898
outcoor: Atomic coordinates (Ang):
899
0.00078196 -0.00177423 0.00154720 1 1 O
900
0.74088978 0.61544360 -0.00041809 2 2 H
901
-0.75328760 0.58455079 -0.02413178 2 3 H
902
903
outcell: Unit cell vectors (Ang):
904
8.000291 0.000000 0.000000
905
0.000000 8.000139 0.000000
906
0.000000 0.000000 6.400055
907
908
outcell: Cell vector modules (Ang) : 8.000291 8.000139 6.400055
909
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
910
outcell: Cell volume (Ang**3) : 409.6255
911
New_DM. Step: 5
912
Re-using DM from previous geometry...
913
Extrapolating Density Matrix...
914
New grid distribution: 1
915
1 1: 25 1: 13 1: 5
916
2 1: 25 1: 13 6: 10
917
3 1: 25 1: 13 11: 15
918
4 1: 25 1: 13 16: 20
919
5 1: 25 14: 25 1: 5
920
6 1: 25 14: 25 6: 10
921
7 1: 25 14: 25 11: 15
922
8 1: 25 14: 25 16: 20
923
924
InitMesh: MESH = 50 x 50 x 40 = 100000
925
InitMesh: (bp) = 25 x 25 x 20 = 12500
926
InitMesh: Mesh cutoff (required, used) = 100.000 107.952 Ry
927
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
928
New grid distribution: 2
929
1 7: 25 6: 25 1: 6
930
2 7: 25 1: 5 1: 6
931
3 7: 25 1: 5 7: 20
932
4 1: 6 1: 5 7: 20
933
5 1: 6 6: 25 1: 6
934
6 1: 6 1: 5 1: 6
935
7 7: 25 6: 25 7: 20
936
8 1: 6 6: 25 7: 20
937
New grid distribution: 3
938
1 1: 9 7: 25 1: 7
939
2 11: 25 1: 6 1: 8
940
3 1: 9 7: 25 8: 20
941
4 11: 25 1: 6 9: 20
942
5 10: 25 7: 25 1: 7
943
6 1: 10 1: 6 9: 20
944
7 10: 25 7: 25 8: 20
945
8 1: 10 1: 6 1: 8
946
Setting up quadratic distribution...
947
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
948
PhiOnMesh: Number of (b)points on node 0 = 2280
949
PhiOnMesh: nlist on node 0 = 5148
950
951
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
952
scf: 1 -465.8158 -465.8125 -465.8125 0.00057 -2.2172
953
scf: 2 -465.8158 -465.8158 -465.8158 0.00032 -2.2223
954
scf: 3 -465.8158 -465.8158 -465.8158 0.00010 -2.2200
955
956
SCF Convergence by dMax criterion
957
max |DM_out - DM_in|: 0.00009966
958
SCF cycle converged after 3 iterations
959
960
Using DM_out to compute the final energy and forces
961
962
siesta: E_KS(eV) = -465.8158
963
964
siesta: Atomic forces (eV/Ang):
965
1 0.355054 -0.382957 -0.021556
966
2 0.541926 0.058104 0.007405
967
3 -0.906997 0.305508 -0.025964
968
----------------------------------------
969
Tot -0.010017 -0.019345 -0.040115
970
----------------------------------------
971
Max 0.906997
972
Res 0.406469 sqrt( Sum f_i^2 / 3N )
973
----------------------------------------
974
Max 0.906997 constrained
975
976
Stress-tensor-Voigt (kbar): -4.60 -1.70 -1.06 1.06 0.06 -0.07
977
(Free)E + p*V (eV/cell) -465.1878
978
Target enthalpy (eV/cell) -465.8158
979
980
siesta: Stress tensor (static) (eV/Ang**3):
981
-0.002773 0.000470 -0.000055
982
0.000470 -0.000690 0.000021
983
-0.000055 0.000021 -0.000417
984
985
siesta: Pressure (static): 2.07258424 kBar
986
987
siesta: Stress tensor (total) (eV/Ang**3):
988
-0.002871 0.000660 -0.000041
989
0.000660 -0.001064 0.000035
990
-0.000041 0.000035 -0.000664
991
992
siesta: Pressure (total): 2.45635060 kBar
993
Anneal: Kinetic Energy= 1.0768777680479770E-002
994
Anneal: Velocity scale factor = 0.99899949949937417
995
Anneal: Cell scale factor = 1.0000021338382328
996
997
siesta: Temp_ion = 565.645 K
998
999
====================================
1000
Begin MD step = 6
1001
====================================
1002
1003
outcoor: Atomic coordinates (Ang):
1004
0.00099274 -0.00224426 0.00193112 1 1 O
1005
0.73743557 0.62289164 -0.00051736 2 2 H
1006
-0.75318230 0.58449297 -0.03015305 2 3 H
1007
1008
outcell: Unit cell vectors (Ang):
1009
8.000364 0.000000 0.000000
1010
0.000000 8.000166 0.000000
1011
0.000000 0.000000 6.400068
1012
1013
outcell: Cell vector modules (Ang) : 8.000364 8.000166 6.400068
1014
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1015
outcell: Cell volume (Ang**3) : 409.6315
1016
New_DM. Step: 6
1017
Re-using DM from previous geometry...
1018
Extrapolating Density Matrix...
1019
New grid distribution: 1
1020
1 1: 25 1: 13 1: 5
1021
2 1: 25 1: 13 6: 10
1022
3 1: 25 1: 13 11: 15
1023
4 1: 25 1: 13 16: 20
1024
5 1: 25 14: 25 1: 5
1025
6 1: 25 14: 25 6: 10
1026
7 1: 25 14: 25 11: 15
1027
8 1: 25 14: 25 16: 20
1028
1029
InitMesh: MESH = 50 x 50 x 40 = 100000
1030
InitMesh: (bp) = 25 x 25 x 20 = 12500
1031
InitMesh: Mesh cutoff (required, used) = 100.000 107.950 Ry
1032
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
1033
New grid distribution: 2
1034
1 7: 25 6: 25 1: 6
1035
2 7: 25 1: 5 1: 6
1036
3 7: 25 1: 5 7: 20
1037
4 1: 6 1: 5 7: 20
1038
5 1: 6 6: 25 1: 6
1039
6 1: 6 1: 5 1: 6
1040
7 7: 25 6: 25 7: 20
1041
8 1: 6 6: 25 7: 20
1042
New grid distribution: 3
1043
1 1: 9 7: 25 1: 7
1044
2 11: 25 1: 6 1: 8
1045
3 1: 9 7: 25 8: 20
1046
4 11: 25 1: 6 9: 20
1047
5 10: 25 7: 25 1: 7
1048
6 1: 10 1: 6 9: 20
1049
7 10: 25 7: 25 8: 20
1050
8 1: 10 1: 6 1: 8
1051
Setting up quadratic distribution...
1052
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
1053
PhiOnMesh: Number of (b)points on node 0 = 2280
1054
PhiOnMesh: nlist on node 0 = 5157
1055
1056
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1057
scf: 1 -465.8144 -465.8113 -465.8113 0.00066 -2.2486
1058
scf: 2 -465.8144 -465.8144 -465.8144 0.00061 -2.2585
1059
scf: 3 -465.8144 -465.8144 -465.8144 0.00018 -2.2540
1060
scf: 4 -465.8144 -465.8144 -465.8144 0.00006 -2.2527
1061
1062
SCF Convergence by dMax criterion
1063
max |DM_out - DM_in|: 0.00005729
1064
SCF cycle converged after 4 iterations
1065
1066
Using DM_out to compute the final energy and forces
1067
1068
siesta: E_KS(eV) = -465.8144
1069
1070
siesta: Atomic forces (eV/Ang):
1071
1 0.424171 -0.256647 -0.028688
1072
2 0.485269 -0.026309 0.010706
1073
3 -0.921376 0.272543 -0.031309
1074
----------------------------------------
1075
Tot -0.011936 -0.010412 -0.049291
1076
----------------------------------------
1077
Max 0.921376
1078
Res 0.395404 sqrt( Sum f_i^2 / 3N )
1079
----------------------------------------
1080
Max 0.921376 constrained
1081
1082
Stress-tensor-Voigt (kbar): -4.45 -1.42 -1.06 1.19 0.07 -0.11
1083
(Free)E + p*V (eV/cell) -465.2233
1084
Target enthalpy (eV/cell) -465.8144
1085
1086
siesta: Stress tensor (static) (eV/Ang**3):
1087
-0.002694 0.000566 -0.000070
1088
0.000566 -0.000509 0.000024
1089
-0.000070 0.000024 -0.000418
1090
1091
siesta: Pressure (static): 1.93348125 kBar
1092
1093
siesta: Stress tensor (total) (eV/Ang**3):
1094
-0.002780 0.000746 -0.000070
1095
0.000745 -0.000885 0.000042
1096
-0.000070 0.000042 -0.000665
1097
1098
siesta: Pressure (total): 2.31202092 kBar
1099
Anneal: Kinetic Energy= 1.0623835436033740E-002
1100
Anneal: Velocity scale factor = 0.99899949949937417
1101
Anneal: Cell scale factor = 1.0000021346032617
1102
1103
siesta: Temp_ion = 558.031 K
1104
1105
====================================
1106
Begin MD step = 7
1107
====================================
1108
1109
outcoor: Atomic coordinates (Ang):
1110
0.00121324 -0.00271949 0.00231358 1 1 O
1111
0.73417192 0.63031450 -0.00061238 2 2 H
1112
-0.75342621 0.58453822 -0.03617415 2 3 H
1113
1114
outcell: Unit cell vectors (Ang):
1115
8.000435 0.000000 0.000000
1116
0.000000 8.000189 0.000000
1117
0.000000 0.000000 6.400082
1118
1119
outcell: Cell vector modules (Ang) : 8.000435 8.000189 6.400082
1120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1121
outcell: Cell volume (Ang**3) : 409.6372
1122
New_DM. Step: 7
1123
Re-using DM from previous geometry...
1124
Extrapolating Density Matrix...
1125
New grid distribution: 1
1126
1 1: 25 1: 13 1: 5
1127
2 1: 25 1: 13 6: 10
1128
3 1: 25 1: 13 11: 15
1129
4 1: 25 1: 13 16: 20
1130
5 1: 25 14: 25 1: 5
1131
6 1: 25 14: 25 6: 10
1132
7 1: 25 14: 25 11: 15
1133
8 1: 25 14: 25 16: 20
1134
1135
InitMesh: MESH = 50 x 50 x 40 = 100000
1136
InitMesh: (bp) = 25 x 25 x 20 = 12500
1137
InitMesh: Mesh cutoff (required, used) = 100.000 107.948 Ry
1138
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
1139
New grid distribution: 2
1140
1 7: 25 6: 25 1: 6
1141
2 7: 25 1: 5 1: 6
1142
3 7: 25 1: 5 7: 20
1143
4 1: 6 1: 5 7: 20
1144
5 1: 6 6: 25 1: 6
1145
6 1: 6 1: 5 1: 6
1146
7 7: 25 6: 25 7: 20
1147
8 1: 6 6: 25 7: 20
1148
New grid distribution: 3
1149
1 1: 9 7: 25 1: 7
1150
2 11: 25 1: 6 1: 8
1151
3 1: 9 7: 25 8: 20
1152
4 11: 25 1: 6 9: 20
1153
5 10: 25 7: 25 1: 7
1154
6 1: 10 1: 6 9: 20
1155
7 10: 25 7: 25 8: 20
1156
8 1: 10 1: 6 1: 8
1157
Setting up quadratic distribution...
1158
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
1159
PhiOnMesh: Number of (b)points on node 0 = 2280
1160
PhiOnMesh: nlist on node 0 = 5159
1161
1162
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1163
scf: 1 -465.8130 -465.8101 -465.8101 0.00048 -2.2842
1164
scf: 2 -465.8130 -465.8130 -465.8130 0.00019 -2.2871
1165
scf: 3 -465.8130 -465.8130 -465.8130 0.00006 -2.2858
1166
1167
SCF Convergence by dMax criterion
1168
max |DM_out - DM_in|: 0.00005796
1169
SCF cycle converged after 3 iterations
1170
1171
Using DM_out to compute the final energy and forces
1172
1173
siesta: E_KS(eV) = -465.8130
1174
1175
siesta: Atomic forces (eV/Ang):
1176
1 0.480884 -0.114514 -0.037542
1177
2 0.422945 -0.115178 0.014473
1178
3 -0.917551 0.228207 -0.035399
1179
----------------------------------------
1180
Tot -0.013722 -0.001485 -0.058468
1181
----------------------------------------
1182
Max 0.917551
1183
Res 0.384904 sqrt( Sum f_i^2 / 3N )
1184
----------------------------------------
1185
Max 0.917551 constrained
1186
1187
Stress-tensor-Voigt (kbar): -4.24 -1.09 -1.07 1.31 0.07 -0.16
1188
(Free)E + p*V (eV/cell) -465.2680
1189
Target enthalpy (eV/cell) -465.8130
1190
1191
siesta: Stress tensor (static) (eV/Ang**3):
1192
-0.002572 0.000647 -0.000085
1193
0.000647 -0.000302 0.000024
1194
-0.000085 0.000024 -0.000419
1195
1196
siesta: Pressure (static): 1.75812740 kBar
1197
1198
siesta: Stress tensor (total) (eV/Ang**3):
1199
-0.002649 0.000818 -0.000097
1200
0.000817 -0.000677 0.000047
1201
-0.000097 0.000047 -0.000665
1202
1203
siesta: Pressure (total): 2.13156663 kBar
1204
Anneal: Kinetic Energy= 1.0477834016019977E-002
1205
Anneal: Velocity scale factor = 0.99899949949937417
1206
Anneal: Cell scale factor = 1.0000021365348908
1207
1208
siesta: Temp_ion = 550.362 K
1209
1210
====================================
1211
Begin MD step = 8
1212
====================================
1213
1214
outcoor: Atomic coordinates (Ang):
1215
0.00144482 -0.00319651 0.00269438 1 1 O
1216
0.73107475 0.63767847 -0.00070173 2 2 H
1217
-0.75401708 0.58466948 -0.04219666 2 3 H
1218
1219
outcell: Unit cell vectors (Ang):
1220
8.000503 0.000000 0.000000
1221
0.000000 8.000206 0.000000
1222
0.000000 0.000000 6.400096
1223
1224
outcell: Cell vector modules (Ang) : 8.000503 8.000206 6.400096
1225
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1226
outcell: Cell volume (Ang**3) : 409.6424
1227
New_DM. Step: 8
1228
Re-using DM from previous geometry...
1229
Extrapolating Density Matrix...
1230
New grid distribution: 1
1231
1 1: 25 1: 13 1: 5
1232
2 1: 25 1: 13 6: 10
1233
3 1: 25 1: 13 11: 15
1234
4 1: 25 1: 13 16: 20
1235
5 1: 25 14: 25 1: 5
1236
6 1: 25 14: 25 6: 10
1237
7 1: 25 14: 25 11: 15
1238
8 1: 25 14: 25 16: 20
1239
1240
InitMesh: MESH = 50 x 50 x 40 = 100000
1241
InitMesh: (bp) = 25 x 25 x 20 = 12500
1242
InitMesh: Mesh cutoff (required, used) = 100.000 107.946 Ry
1243
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
1244
New grid distribution: 2
1245
1 7: 25 6: 25 1: 6
1246
2 7: 25 1: 5 1: 6
1247
3 7: 25 1: 5 7: 20
1248
4 1: 6 1: 5 7: 20
1249
5 1: 6 6: 25 1: 6
1250
6 1: 6 1: 5 1: 6
1251
7 7: 25 6: 25 7: 20
1252
8 1: 6 6: 25 7: 20
1253
New grid distribution: 3
1254
1 1: 9 7: 25 1: 7
1255
2 11: 25 1: 6 1: 8
1256
3 1: 9 7: 25 8: 20
1257
4 11: 25 1: 6 9: 20
1258
5 10: 25 7: 25 1: 7
1259
6 1: 10 1: 6 9: 20
1260
7 10: 25 7: 25 8: 20
1261
8 1: 10 1: 6 1: 8
1262
Setting up quadratic distribution...
1263
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
1264
PhiOnMesh: Number of (b)points on node 0 = 2280
1265
PhiOnMesh: nlist on node 0 = 5148
1266
1267
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1268
scf: 1 -465.8115 -465.8090 -465.8090 0.00050 -2.3164
1269
scf: 2 -465.8115 -465.8115 -465.8115 0.00031 -2.3213
1270
scf: 3 -465.8115 -465.8115 -465.8115 0.00009 -2.3190
1271
1272
SCF Convergence by dMax criterion
1273
max |DM_out - DM_in|: 0.00008861
1274
SCF cycle converged after 3 iterations
1275
1276
Using DM_out to compute the final energy and forces
1277
1278
siesta: E_KS(eV) = -465.8115
1279
1280
siesta: Atomic forces (eV/Ang):
1281
1 0.523759 0.040137 -0.048219
1282
2 0.356853 -0.207282 0.018636
1283
3 -0.896150 0.173262 -0.037854
1284
----------------------------------------
1285
Tot -0.015538 0.006117 -0.067437
1286
----------------------------------------
1287
Max 0.896150
1288
Res 0.377632 sqrt( Sum f_i^2 / 3N )
1289
----------------------------------------
1290
Max 0.896150 constrained
1291
1292
Stress-tensor-Voigt (kbar): -3.98 -0.72 -1.07 1.40 0.08 -0.20
1293
(Free)E + p*V (eV/cell) -465.3204
1294
Target enthalpy (eV/cell) -465.8115
1295
1296
siesta: Stress tensor (static) (eV/Ang**3):
1297
-0.002413 0.000713 -0.000097
1298
0.000712 -0.000074 0.000022
1299
-0.000097 0.000022 -0.000420
1300
1301
siesta: Pressure (static): 1.55245547 kBar
1302
1303
siesta: Stress tensor (total) (eV/Ang**3):
1304
-0.002484 0.000874 -0.000123
1305
0.000873 -0.000446 0.000048
1306
-0.000123 0.000048 -0.000666
1307
1308
siesta: Pressure (total): 1.92075755 kBar
1309
Anneal: Kinetic Energy= 1.0325172701066742E-002
1310
Anneal: Velocity scale factor = 0.99899949949937417
1311
Anneal: Cell scale factor = 1.0000021405288211
1312
1313
siesta: Temp_ion = 542.344 K
1314
1315
====================================
1316
Begin MD step = 9
1317
====================================
1318
1319
outcoor: Atomic coordinates (Ang):
1320
0.00168846 -0.00367162 0.00307327 1 1 O
1321
0.72811861 0.64494870 -0.00078383 2 2 H
1322
-0.75494604 0.58486570 -0.04822148 2 3 H
1323
1324
outcell: Unit cell vectors (Ang):
1325
8.000566 0.000000 0.000000
1326
0.000000 8.000218 0.000000
1327
0.000000 0.000000 6.400109
1328
1329
outcell: Cell vector modules (Ang) : 8.000566 8.000218 6.400109
1330
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1331
outcell: Cell volume (Ang**3) : 409.6472
1332
New_DM. Step: 9
1333
Re-using DM from previous geometry...
1334
Extrapolating Density Matrix...
1335
New grid distribution: 1
1336
1 1: 25 1: 13 1: 5
1337
2 1: 25 1: 13 6: 10
1338
3 1: 25 1: 13 11: 15
1339
4 1: 25 1: 13 16: 20
1340
5 1: 25 14: 25 1: 5
1341
6 1: 25 14: 25 6: 10
1342
7 1: 25 14: 25 11: 15
1343
8 1: 25 14: 25 16: 20
1344
1345
InitMesh: MESH = 50 x 50 x 40 = 100000
1346
InitMesh: (bp) = 25 x 25 x 20 = 12500
1347
InitMesh: Mesh cutoff (required, used) = 100.000 107.944 Ry
1348
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
1349
New grid distribution: 2
1350
1 7: 25 6: 25 1: 6
1351
2 7: 25 1: 5 1: 6
1352
3 7: 25 1: 5 7: 20
1353
4 1: 6 1: 5 7: 20
1354
5 1: 6 6: 25 1: 6
1355
6 1: 6 1: 5 1: 6
1356
7 7: 25 6: 25 7: 20
1357
8 1: 6 6: 25 7: 20
1358
New grid distribution: 3
1359
1 1: 9 7: 25 1: 7
1360
2 11: 25 1: 6 1: 8
1361
3 1: 9 7: 25 8: 20
1362
4 11: 25 1: 6 9: 20
1363
5 10: 25 7: 25 1: 7
1364
6 1: 10 1: 6 9: 20
1365
7 10: 25 7: 25 8: 20
1366
8 1: 10 1: 6 1: 8
1367
Setting up quadratic distribution...
1368
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
1369
PhiOnMesh: Number of (b)points on node 0 = 2280
1370
PhiOnMesh: nlist on node 0 = 5156
1371
1372
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1373
scf: 1 -465.8098 -465.8077 -465.8077 0.00052 -2.3476
1374
scf: 2 -465.8098 -465.8098 -465.8098 0.00052 -2.3560
1375
scf: 3 -465.8098 -465.8098 -465.8098 0.00015 -2.3521
1376
scf: 4 -465.8098 -465.8098 -465.8098 0.00004 -2.3510
1377
1378
SCF Convergence by dMax criterion
1379
max |DM_out - DM_in|: 0.00004297
1380
SCF cycle converged after 4 iterations
1381
1382
Using DM_out to compute the final energy and forces
1383
1384
siesta: E_KS(eV) = -465.8098
1385
1386
siesta: Atomic forces (eV/Ang):
1387
1 0.552394 0.207769 -0.061214
1388
2 0.288245 -0.302464 0.023213
1389
3 -0.857272 0.107735 -0.038280
1390
----------------------------------------
1391
Tot -0.016633 0.013040 -0.076281
1392
----------------------------------------
1393
Max 0.857272
1394
Res 0.376408 sqrt( Sum f_i^2 / 3N )
1395
----------------------------------------
1396
Max 0.857272 constrained
1397
1398
Stress-tensor-Voigt (kbar): -3.66 -0.30 -1.07 1.46 0.07 -0.23
1399
(Free)E + p*V (eV/cell) -465.3808
1400
Target enthalpy (eV/cell) -465.8098
1401
1402
siesta: Stress tensor (static) (eV/Ang**3):
1403
-0.002219 0.000760 -0.000107
1404
0.000759 0.000177 0.000016
1405
-0.000107 0.000016 -0.000420
1406
1407
siesta: Pressure (static): 1.31500014 kBar
1408
1409
siesta: Stress tensor (total) (eV/Ang**3):
1410
-0.002287 0.000914 -0.000146
1411
0.000913 -0.000188 0.000044
1412
-0.000146 0.000044 -0.000667
1413
1414
siesta: Pressure (total): 1.67793157 kBar
1415
Anneal: Kinetic Energy= 1.0159281362982556E-002
1416
Anneal: Velocity scale factor = 0.99899949949937417
1417
Anneal: Cell scale factor = 1.0000021419303127
1418
1419
siesta: Temp_ion = 533.630 K
1420
1421
====================================
1422
Begin MD step = 10
1423
====================================
1424
1425
outcoor: Atomic coordinates (Ang):
1426
0.00194484 -0.00414080 0.00344993 1 1 O
1427
0.72527713 0.65208923 -0.00085697 2 2 H
1428
-0.75619759 0.58510187 -0.05424878 2 3 H
1429
1430
outcell: Unit cell vectors (Ang):
1431
8.000625 0.000000 0.000000
1432
0.000000 8.000222 0.000000
1433
0.000000 0.000000 6.400123
1434
1435
outcell: Cell vector modules (Ang) : 8.000625 8.000222 6.400123
1436
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1437
outcell: Cell volume (Ang**3) : 409.6513
1438
New_DM. Step: 10
1439
Re-using DM from previous geometry...
1440
Extrapolating Density Matrix...
1441
New grid distribution: 1
1442
1 1: 25 1: 13 1: 5
1443
2 1: 25 1: 13 6: 10
1444
3 1: 25 1: 13 11: 15
1445
4 1: 25 1: 13 16: 20
1446
5 1: 25 14: 25 1: 5
1447
6 1: 25 14: 25 6: 10
1448
7 1: 25 14: 25 11: 15
1449
8 1: 25 14: 25 16: 20
1450
1451
InitMesh: MESH = 50 x 50 x 40 = 100000
1452
InitMesh: (bp) = 25 x 25 x 20 = 12500
1453
InitMesh: Mesh cutoff (required, used) = 100.000 107.943 Ry
1454
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
1455
New grid distribution: 2
1456
1 7: 25 6: 25 1: 6
1457
2 7: 25 1: 5 1: 6
1458
3 7: 25 1: 5 7: 20
1459
4 1: 6 1: 5 7: 20
1460
5 1: 6 6: 25 1: 6
1461
6 1: 6 1: 5 1: 6
1462
7 7: 25 6: 25 7: 20
1463
8 1: 6 6: 25 7: 20
1464
New grid distribution: 3
1465
1 1: 9 7: 25 1: 7
1466
2 11: 25 1: 6 1: 8
1467
3 1: 9 7: 25 8: 20
1468
4 11: 25 1: 6 9: 20
1469
5 10: 25 7: 25 1: 7
1470
6 1: 10 1: 6 9: 20
1471
7 10: 25 7: 25 8: 20
1472
8 1: 10 1: 6 1: 8
1473
Setting up quadratic distribution...
1474
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
1475
PhiOnMesh: Number of (b)points on node 0 = 2280
1476
PhiOnMesh: nlist on node 0 = 5160
1477
1478
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1479
scf: 1 -465.8079 -465.8061 -465.8061 0.00034 -2.3820
1480
scf: 2 -465.8079 -465.8079 -465.8079 0.00007 -2.3829
1481
1482
SCF Convergence by dMax criterion
1483
max |DM_out - DM_in|: 0.00006582
1484
SCF cycle converged after 2 iterations
1485
1486
Using DM_out to compute the final energy and forces
1487
1488
siesta: E_KS(eV) = -465.8079
1489
1490
siesta: Atomic forces (eV/Ang):
1491
1 0.565981 0.382105 -0.076563
1492
2 0.220206 -0.396656 0.027981
1493
3 -0.803663 0.033793 -0.036603
1494
----------------------------------------
1495
Tot -0.017476 0.019242 -0.085185
1496
----------------------------------------
1497
Max 0.803663
1498
Res 0.384009 sqrt( Sum f_i^2 / 3N )
1499
----------------------------------------
1500
Max 0.803663 constrained
1501
1502
Stress-tensor-Voigt (kbar): -3.32 0.14 -1.07 1.50 0.06 -0.27
1503
(Free)E + p*V (eV/cell) -465.4460
1504
Target enthalpy (eV/cell) -465.8079
1505
1506
siesta: Stress tensor (static) (eV/Ang**3):
1507
-0.002002 0.000788 -0.000113
1508
0.000787 0.000441 0.000006
1509
-0.000113 0.000006 -0.000421
1510
1511
siesta: Pressure (static): 1.05799946 kBar
1512
1513
siesta: Stress tensor (total) (eV/Ang**3):
1514
-0.002069 0.000935 -0.000166
1515
0.000934 0.000087 0.000036
1516
-0.000166 0.000036 -0.000667
1517
1518
siesta: Pressure (total): 1.41509584 kBar
1519
Anneal: Kinetic Energy= 9.9740408438821256E-003
1520
Anneal: Velocity scale factor = 0.99899949949937417
1521
Anneal: Cell scale factor = 1.0000021431642188
1522
1523
siesta: Temp_ion = 523.900 K
1524
1525
====================================
1526
Begin MD step = 11
1527
====================================
1528
1529
outcoor: Atomic coordinates (Ang):
1530
0.00221424 -0.00459990 0.00382402 1 1 O
1531
0.72252427 0.65906456 -0.00091936 2 2 H
1532
-0.75775072 0.58534985 -0.06027792 2 3 H
1533
1534
outcell: Unit cell vectors (Ang):
1535
8.000678 0.000000 0.000000
1536
0.000000 8.000220 0.000000
1537
0.000000 0.000000 6.400137
1538
1539
outcell: Cell vector modules (Ang) : 8.000678 8.000220 6.400137
1540
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1541
outcell: Cell volume (Ang**3) : 409.6547
1542
New_DM. Step: 11
1543
Re-using DM from previous geometry...
1544
Extrapolating Density Matrix...
1545
New grid distribution: 1
1546
1 1: 25 1: 13 1: 5
1547
2 1: 25 1: 13 6: 10
1548
3 1: 25 1: 13 11: 15
1549
4 1: 25 1: 13 16: 20
1550
5 1: 25 14: 25 1: 5
1551
6 1: 25 14: 25 6: 10
1552
7 1: 25 14: 25 11: 15
1553
8 1: 25 14: 25 16: 20
1554
1555
InitMesh: MESH = 50 x 50 x 40 = 100000
1556
InitMesh: (bp) = 25 x 25 x 20 = 12500
1557
InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry
1558
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
1559
New grid distribution: 2
1560
1 7: 25 6: 25 1: 6
1561
2 7: 25 1: 5 1: 6
1562
3 7: 25 1: 5 7: 20
1563
4 1: 6 1: 5 7: 20
1564
5 1: 6 6: 25 1: 6
1565
6 1: 6 1: 5 1: 6
1566
7 7: 25 6: 25 7: 20
1567
8 1: 6 6: 25 7: 20
1568
New grid distribution: 3
1569
1 1: 9 7: 25 1: 7
1570
2 11: 25 1: 6 1: 8
1571
3 1: 9 7: 25 8: 20
1572
4 11: 25 1: 6 9: 20
1573
5 10: 25 7: 25 1: 7
1574
6 1: 10 1: 6 9: 20
1575
7 10: 25 7: 25 8: 20
1576
8 1: 10 1: 6 1: 8
1577
Setting up quadratic distribution...
1578
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
1579
PhiOnMesh: Number of (b)points on node 0 = 2280
1580
PhiOnMesh: nlist on node 0 = 5152
1581
1582
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1583
scf: 1 -465.8056 -465.8043 -465.8043 0.00038 -2.4116
1584
scf: 2 -465.8056 -465.8055 -465.8055 0.00033 -2.4168
1585
scf: 3 -465.8056 -465.8055 -465.8055 0.00009 -2.4143
1586
1587
SCF Convergence by dMax criterion
1588
max |DM_out - DM_in|: 0.00009070
1589
SCF cycle converged after 3 iterations
1590
1591
Using DM_out to compute the final energy and forces
1592
1593
siesta: E_KS(eV) = -465.8055
1594
1595
siesta: Atomic forces (eV/Ang):
1596
1 0.565333 0.560796 -0.094058
1597
2 0.153285 -0.489749 0.033035
1598
3 -0.736999 -0.046672 -0.032623
1599
----------------------------------------
1600
Tot -0.018381 0.024374 -0.093647
1601
----------------------------------------
1602
Max 0.736999
1603
Res 0.401911 sqrt( Sum f_i^2 / 3N )
1604
----------------------------------------
1605
Max 0.736999 constrained
1606
1607
Stress-tensor-Voigt (kbar): -2.93 0.60 -1.07 1.50 0.04 -0.29
1608
(Free)E + p*V (eV/cell) -465.5161
1609
Target enthalpy (eV/cell) -465.8055
1610
1611
siesta: Stress tensor (static) (eV/Ang**3):
1612
-0.001759 0.000798 -0.000116
1613
0.000797 0.000716 -0.000007
1614
-0.000116 -0.000007 -0.000420
1615
1616
siesta: Pressure (static): 0.78149101 kBar
1617
1618
siesta: Stress tensor (total) (eV/Ang**3):
1619
-0.001829 0.000939 -0.000181
1620
0.000938 0.000376 0.000023
1621
-0.000181 0.000023 -0.000667
1622
1623
siesta: Pressure (total): 1.13207292 kBar
1624
Anneal: Kinetic Energy= 9.7646776831281767E-003
1625
Anneal: Velocity scale factor = 0.99899949949937417
1626
Anneal: Cell scale factor = 1.0000021419516154
1627
1628
siesta: Temp_ion = 512.903 K
1629
1630
====================================
1631
Begin MD step = 12
1632
====================================
1633
1634
outcoor: Atomic coordinates (Ang):
1635
0.00249663 -0.00504466 0.00419510 1 1 O
1636
0.71983444 0.66583969 -0.00096911 2 2 H
1637
-0.75957951 0.58557910 -0.06630738 2 3 H
1638
1639
outcell: Unit cell vectors (Ang):
1640
8.000725 0.000000 0.000000
1641
0.000000 8.000210 0.000000
1642
0.000000 0.000000 6.400151
1643
1644
outcell: Cell vector modules (Ang) : 8.000725 8.000210 6.400151
1645
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1646
outcell: Cell volume (Ang**3) : 409.6575
1647
New_DM. Step: 12
1648
Re-using DM from previous geometry...
1649
Extrapolating Density Matrix...
1650
New grid distribution: 1
1651
1 1: 25 1: 13 1: 5
1652
2 1: 25 1: 13 6: 10
1653
3 1: 25 1: 13 11: 15
1654
4 1: 25 1: 13 16: 20
1655
5 1: 25 14: 25 1: 5
1656
6 1: 25 14: 25 6: 10
1657
7 1: 25 14: 25 11: 15
1658
8 1: 25 14: 25 16: 20
1659
1660
InitMesh: MESH = 50 x 50 x 40 = 100000
1661
InitMesh: (bp) = 25 x 25 x 20 = 12500
1662
InitMesh: Mesh cutoff (required, used) = 100.000 107.940 Ry
1663
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
1664
New grid distribution: 2
1665
1 7: 25 6: 25 1: 6
1666
2 7: 25 1: 5 1: 6
1667
3 7: 25 1: 5 7: 20
1668
4 1: 6 1: 5 7: 20
1669
5 1: 6 6: 25 1: 6
1670
6 1: 6 1: 5 1: 6
1671
7 7: 25 6: 25 7: 20
1672
8 1: 6 6: 25 7: 20
1673
New grid distribution: 3
1674
1 1: 9 7: 25 1: 7
1675
2 11: 25 1: 6 1: 8
1676
3 1: 9 7: 25 8: 20
1677
4 11: 25 1: 6 9: 20
1678
5 10: 25 7: 25 1: 7
1679
6 1: 10 1: 6 9: 20
1680
7 10: 25 7: 25 8: 20
1681
8 1: 10 1: 6 1: 8
1682
Setting up quadratic distribution...
1683
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
1684
PhiOnMesh: Number of (b)points on node 0 = 2280
1685
PhiOnMesh: nlist on node 0 = 5166
1686
1687
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1688
scf: 1 -465.8029 -465.8021 -465.8021 0.00036 -2.4408
1689
scf: 2 -465.8029 -465.8029 -465.8029 0.00046 -2.4482
1690
scf: 3 -465.8029 -465.8029 -465.8029 0.00013 -2.4447
1691
scf: 4 -465.8029 -465.8029 -465.8029 0.00003 -2.4437
1692
1693
SCF Convergence by dMax criterion
1694
max |DM_out - DM_in|: 0.00003456
1695
SCF cycle converged after 4 iterations
1696
1697
Using DM_out to compute the final energy and forces
1698
1699
siesta: E_KS(eV) = -465.8029
1700
1701
siesta: Atomic forces (eV/Ang):
1702
1 0.551099 0.742457 -0.113756
1703
2 0.088440 -0.581081 0.038254
1704
3 -0.658746 -0.133200 -0.026264
1705
----------------------------------------
1706
Tot -0.019207 0.028176 -0.101767
1707
----------------------------------------
1708
Max 0.742457
1709
Res 0.430402 sqrt( Sum f_i^2 / 3N )
1710
----------------------------------------
1711
Max 0.742457 constrained
1712
1713
Stress-tensor-Voigt (kbar): -2.52 1.08 -1.07 1.48 0.01 -0.31
1714
(Free)E + p*V (eV/cell) -465.5895
1715
Target enthalpy (eV/cell) -465.8029
1716
1717
siesta: Stress tensor (static) (eV/Ang**3):
1718
-0.001499 0.000790 -0.000116
1719
0.000789 0.000999 -0.000024
1720
-0.000116 -0.000024 -0.000419
1721
1722
siesta: Pressure (static): 0.49114187 kBar
1723
1724
siesta: Stress tensor (total) (eV/Ang**3):
1725
-0.001573 0.000925 -0.000192
1726
0.000924 0.000676 0.000005
1727
-0.000192 0.000005 -0.000665
1728
1729
siesta: Pressure (total): 0.83436213 kBar
1730
Anneal: Kinetic Energy= 9.5275075804313637E-003
1731
Anneal: Velocity scale factor = 0.99899949949937417
1732
Anneal: Cell scale factor = 1.0000021369129763
1733
1734
siesta: Temp_ion = 500.445 K
1735
1736
====================================
1737
Begin MD step = 13
1738
====================================
1739
1740
outcoor: Atomic coordinates (Ang):
1741
0.00279165 -0.00547076 0.00456272 1 1 O
1742
0.71718289 0.67238037 -0.00100426 2 2 H
1743
-0.76165371 0.58575684 -0.07233476 2 3 H
1744
1745
outcell: Unit cell vectors (Ang):
1746
8.000766 0.000000 0.000000
1747
0.000000 8.000192 0.000000
1748
0.000000 0.000000 6.400164
1749
1750
outcell: Cell vector modules (Ang) : 8.000766 8.000192 6.400164
1751
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1752
outcell: Cell volume (Ang**3) : 409.6595
1753
New_DM. Step: 13
1754
Re-using DM from previous geometry...
1755
Extrapolating Density Matrix...
1756
New grid distribution: 1
1757
1 1: 25 1: 13 1: 5
1758
2 1: 25 1: 13 6: 10
1759
3 1: 25 1: 13 11: 15
1760
4 1: 25 1: 13 16: 20
1761
5 1: 25 14: 25 1: 5
1762
6 1: 25 14: 25 6: 10
1763
7 1: 25 14: 25 11: 15
1764
8 1: 25 14: 25 16: 20
1765
1766
InitMesh: MESH = 50 x 50 x 40 = 100000
1767
InitMesh: (bp) = 25 x 25 x 20 = 12500
1768
InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry
1769
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
1770
New grid distribution: 2
1771
1 7: 25 6: 25 1: 6
1772
2 7: 25 1: 5 1: 6
1773
3 7: 25 1: 5 7: 20
1774
4 1: 6 1: 5 7: 20
1775
5 1: 6 6: 25 1: 6
1776
6 1: 6 1: 5 1: 6
1777
7 7: 25 6: 25 7: 20
1778
8 1: 6 6: 25 7: 20
1779
New grid distribution: 3
1780
1 10: 25 7: 25 1: 8
1781
2 1: 9 7: 25 1: 7
1782
3 11: 25 1: 6 9: 20
1783
4 11: 25 1: 6 1: 8
1784
5 1: 10 1: 6 9: 20
1785
6 1: 10 1: 6 1: 8
1786
7 10: 25 7: 25 9: 20
1787
8 1: 9 7: 25 8: 20
1788
Setting up quadratic distribution...
1789
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
1790
PhiOnMesh: Number of (b)points on node 0 = 2280
1791
PhiOnMesh: nlist on node 0 = 5158
1792
1793
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1794
scf: 1 -465.7997 -465.7995 -465.7995 0.00019 -2.4728
1795
scf: 2 -465.7997 -465.7997 -465.7997 0.00013 -2.4709
1796
scf: 3 -465.7997 -465.7997 -465.7997 0.00005 -2.4718
1797
1798
SCF Convergence by dMax criterion
1799
max |DM_out - DM_in|: 0.00004727
1800
SCF cycle converged after 3 iterations
1801
1802
Using DM_out to compute the final energy and forces
1803
1804
siesta: E_KS(eV) = -465.7997
1805
1806
siesta: Atomic forces (eV/Ang):
1807
1 0.524518 0.923131 -0.135385
1808
2 0.027784 -0.667573 0.043523
1809
3 -0.571671 -0.223747 -0.017658
1810
----------------------------------------
1811
Tot -0.019370 0.031810 -0.109520
1812
----------------------------------------
1813
Max 0.923131
1814
Res 0.467989 sqrt( Sum f_i^2 / 3N )
1815
----------------------------------------
1816
Max 0.923131 constrained
1817
1818
Stress-tensor-Voigt (kbar): -2.09 1.57 -1.06 1.43 -0.03 -0.32
1819
(Free)E + p*V (eV/cell) -465.6646
1820
Target enthalpy (eV/cell) -465.7997
1821
1822
siesta: Stress tensor (static) (eV/Ang**3):
1823
-0.001229 0.000765 -0.000111
1824
0.000764 0.001283 -0.000044
1825
-0.000111 -0.000044 -0.000417
1826
1827
siesta: Pressure (static): 0.19379767 kBar
1828
1829
siesta: Stress tensor (total) (eV/Ang**3):
1830
-0.001307 0.000894 -0.000197
1831
0.000893 0.000981 -0.000018
1832
-0.000197 -0.000018 -0.000663
1833
1834
siesta: Pressure (total): 0.52867962 kBar
1835
Anneal: Kinetic Energy= 9.2611392769956728E-003
1836
Anneal: Velocity scale factor = 0.99899949949937417
1837
Anneal: Cell scale factor = 1.0000021289106817
1838
1839
siesta: Temp_ion = 486.454 K
1840
1841
====================================
1842
Begin MD step = 14
1843
====================================
1844
1845
outcoor: Atomic coordinates (Ang):
1846
0.00309862 -0.00587392 0.00492637 1 1 O
1847
0.71454656 0.67865427 -0.00102284 2 2 H
1848
-0.76393980 0.58584885 -0.07835680 2 3 H
1849
1850
outcell: Unit cell vectors (Ang):
1851
8.000799 0.000000 0.000000
1852
0.000000 8.000166 0.000000
1853
0.000000 0.000000 6.400178
1854
1855
outcell: Cell vector modules (Ang) : 8.000799 8.000166 6.400178
1856
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1857
outcell: Cell volume (Ang**3) : 409.6608
1858
New_DM. Step: 14
1859
Re-using DM from previous geometry...
1860
Extrapolating Density Matrix...
1861
New grid distribution: 1
1862
1 1: 25 1: 13 1: 5
1863
2 1: 25 1: 13 6: 10
1864
3 1: 25 1: 13 11: 15
1865
4 1: 25 1: 13 16: 20
1866
5 1: 25 14: 25 1: 5
1867
6 1: 25 14: 25 6: 10
1868
7 1: 25 14: 25 11: 15
1869
8 1: 25 14: 25 16: 20
1870
1871
InitMesh: MESH = 50 x 50 x 40 = 100000
1872
InitMesh: (bp) = 25 x 25 x 20 = 12500
1873
InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry
1874
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
1875
New grid distribution: 2
1876
1 7: 25 6: 25 1: 6
1877
2 7: 25 1: 5 1: 6
1878
3 7: 25 1: 5 7: 20
1879
4 1: 6 1: 5 7: 20
1880
5 1: 6 6: 25 1: 6
1881
6 1: 6 1: 5 1: 6
1882
7 7: 25 6: 25 7: 20
1883
8 1: 6 6: 25 7: 20
1884
New grid distribution: 3
1885
1 10: 25 7: 25 1: 8
1886
2 1: 9 7: 25 1: 7
1887
3 11: 25 1: 6 9: 20
1888
4 11: 25 1: 6 1: 8
1889
5 1: 10 1: 6 9: 20
1890
6 1: 10 1: 6 1: 8
1891
7 10: 25 7: 25 9: 20
1892
8 1: 9 7: 25 8: 20
1893
Setting up quadratic distribution...
1894
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
1895
PhiOnMesh: Number of (b)points on node 0 = 2280
1896
PhiOnMesh: nlist on node 0 = 5154
1897
1898
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1899
scf: 1 -465.7963 -465.7965 -465.7965 0.00032 -2.5019
1900
scf: 2 -465.7963 -465.7962 -465.7962 0.00043 -2.4953
1901
scf: 3 -465.7963 -465.7962 -465.7962 0.00014 -2.4983
1902
scf: 4 -465.7963 -465.7963 -465.7963 0.00005 -2.4992
1903
1904
SCF Convergence by dMax criterion
1905
max |DM_out - DM_in|: 0.00004739
1906
SCF cycle converged after 4 iterations
1907
1908
Using DM_out to compute the final energy and forces
1909
1910
siesta: E_KS(eV) = -465.7963
1911
1912
siesta: Atomic forces (eV/Ang):
1913
1 0.485779 1.097323 -0.158998
1914
2 -0.027045 -0.747663 0.048837
1915
3 -0.478646 -0.315422 -0.006893
1916
----------------------------------------
1917
Tot -0.019911 0.034238 -0.117053
1918
----------------------------------------
1919
Max 1.097323
1920
Res 0.511657 sqrt( Sum f_i^2 / 3N )
1921
----------------------------------------
1922
Max 1.097323 constrained
1923
1924
Stress-tensor-Voigt (kbar): -1.67 2.05 -1.06 1.36 -0.07 -0.31
1925
(Free)E + p*V (eV/cell) -465.7384
1926
Target enthalpy (eV/cell) -465.7963
1927
1928
siesta: Stress tensor (static) (eV/Ang**3):
1929
-0.000960 0.000723 -0.000101
1930
0.000723 0.001560 -0.000068
1931
-0.000101 -0.000067 -0.000414
1932
1933
siesta: Pressure (static): -0.09928798 kBar
1934
1935
siesta: Stress tensor (total) (eV/Ang**3):
1936
-0.001044 0.000846 -0.000196
1937
0.000846 0.001280 -0.000046
1938
-0.000196 -0.000046 -0.000659
1939
1940
siesta: Pressure (total): 0.22623010 kBar
1941
Anneal: Kinetic Energy= 8.9670828011233616E-003
1942
Anneal: Velocity scale factor = 0.99899949949937417
1943
Anneal: Cell scale factor = 1.0000021157703003
1944
1945
siesta: Temp_ion = 471.008 K
1946
1947
====================================
1948
Begin MD step = 15
1949
====================================
1950
1951
outcoor: Atomic coordinates (Ang):
1952
0.00341659 -0.00625001 0.00528549 1 1 O
1953
0.71190463 0.68463154 -0.00102288 2 2 H
1954
-0.76640209 0.58582056 -0.08436942 2 3 H
1955
1956
outcell: Unit cell vectors (Ang):
1957
8.000826 0.000000 0.000000
1958
0.000000 8.000133 0.000000
1959
0.000000 0.000000 6.400191
1960
1961
outcell: Cell vector modules (Ang) : 8.000826 8.000133 6.400191
1962
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1963
outcell: Cell volume (Ang**3) : 409.6614
1964
New_DM. Step: 15
1965
Re-using DM from previous geometry...
1966
Extrapolating Density Matrix...
1967
New grid distribution: 1
1968
1 1: 25 1: 13 1: 5
1969
2 1: 25 1: 13 6: 10
1970
3 1: 25 1: 13 11: 15
1971
4 1: 25 1: 13 16: 20
1972
5 1: 25 14: 25 1: 5
1973
6 1: 25 14: 25 6: 10
1974
7 1: 25 14: 25 11: 15
1975
8 1: 25 14: 25 16: 20
1976
1977
InitMesh: MESH = 50 x 50 x 40 = 100000
1978
InitMesh: (bp) = 25 x 25 x 20 = 12500
1979
InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry
1980
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
1981
New grid distribution: 2
1982
1 7: 25 6: 25 1: 6
1983
2 7: 25 1: 5 1: 6
1984
3 7: 25 1: 5 7: 20
1985
4 1: 6 1: 5 7: 20
1986
5 1: 6 6: 25 1: 6
1987
6 1: 6 1: 5 1: 6
1988
7 7: 25 6: 25 7: 20
1989
8 1: 6 6: 25 7: 20
1990
New grid distribution: 3
1991
1 10: 25 7: 25 1: 8
1992
2 1: 9 7: 25 1: 7
1993
3 11: 25 1: 6 1: 12
1994
4 11: 25 1: 6 13: 20
1995
5 1: 10 1: 6 9: 20
1996
6 1: 10 1: 6 1: 8
1997
7 10: 25 7: 25 9: 20
1998
8 1: 9 7: 25 8: 20
1999
Setting up quadratic distribution...
2000
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
2001
PhiOnMesh: Number of (b)points on node 0 = 2280
2002
PhiOnMesh: nlist on node 0 = 5153
2003
2004
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
2005
scf: 1 -465.7924 -465.7932 -465.7932 0.00027 -2.5267
2006
scf: 2 -465.7924 -465.7924 -465.7924 0.00024 -2.5231
2007
scf: 3 -465.7924 -465.7924 -465.7924 0.00008 -2.5247
2008
2009
SCF Convergence by dMax criterion
2010
max |DM_out - DM_in|: 0.00008290
2011
SCF cycle converged after 3 iterations
2012
2013
Using DM_out to compute the final energy and forces
2014
2015
siesta: E_KS(eV) = -465.7924
2016
2017
siesta: Atomic forces (eV/Ang):
2018
1 0.436300 1.264449 -0.184464
2019
2 -0.075685 -0.820633 0.054101
2020
3 -0.381265 -0.407679 0.005704
2021
----------------------------------------
2022
Tot -0.020649 0.036137 -0.124660
2023
----------------------------------------
2024
Max 1.264449
2025
Res 0.559455 sqrt( Sum f_i^2 / 3N )
2026
----------------------------------------
2027
Max 1.264449 constrained
2028
2029
Stress-tensor-Voigt (kbar): -1.26 2.52 -1.05 1.25 -0.13 -0.31
2030
(Free)E + p*V (eV/cell) -465.8105
2031
Target enthalpy (eV/cell) -465.7924
2032
2033
siesta: Stress tensor (static) (eV/Ang**3):
2034
-0.000694 0.000666 -0.000088
2035
0.000665 0.001827 -0.000094
2036
-0.000088 -0.000094 -0.000410
2037
2038
siesta: Pressure (static): -0.38583113 kBar
2039
2040
siesta: Stress tensor (total) (eV/Ang**3):
2041
-0.000784 0.000782 -0.000191
2042
0.000781 0.001572 -0.000078
2043
-0.000191 -0.000078 -0.000655
2044
2045
siesta: Pressure (total): -0.07064943 kBar
2046
Anneal: Kinetic Energy= 8.6492691464192598E-003
2047
Anneal: Velocity scale factor = 0.99899949949937417
2048
Anneal: Cell scale factor = 1.0000021005124207
2049
2050
siesta: Temp_ion = 454.315 K
2051
2052
====================================
2053
Begin MD step = 16
2054
====================================
2055
2056
outcoor: Atomic coordinates (Ang):
2057
0.00374437 -0.00659509 0.00563948 1 1 O
2058
0.70923871 0.69028515 -0.00100242 2 2 H
2059
-0.76900334 0.58563727 -0.09036787 2 3 H
2060
2061
outcell: Unit cell vectors (Ang):
2062
8.000847 0.000000 0.000000
2063
0.000000 8.000092 0.000000
2064
0.000000 0.000000 6.400205
2065
2066
outcell: Cell vector modules (Ang) : 8.000847 8.000092 6.400205
2067
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
2068
outcell: Cell volume (Ang**3) : 409.6612
2069
New_DM. Step: 16
2070
Re-using DM from previous geometry...
2071
Extrapolating Density Matrix...
2072
New grid distribution: 1
2073
1 1: 25 1: 13 1: 5
2074
2 1: 25 1: 13 6: 10
2075
3 1: 25 1: 13 11: 15
2076
4 1: 25 1: 13 16: 20
2077
5 1: 25 14: 25 1: 5
2078
6 1: 25 14: 25 6: 10
2079
7 1: 25 14: 25 11: 15
2080
8 1: 25 14: 25 16: 20
2081
2082
InitMesh: MESH = 50 x 50 x 40 = 100000
2083
InitMesh: (bp) = 25 x 25 x 20 = 12500
2084
InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry
2085
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
2086
New grid distribution: 2
2087
1 7: 25 6: 25 1: 6
2088
2 7: 25 1: 5 1: 6
2089
3 7: 25 1: 5 7: 20
2090
4 1: 6 1: 5 7: 20
2091
5 1: 6 6: 25 1: 6
2092
6 1: 6 1: 5 1: 6
2093
7 7: 25 6: 25 7: 20
2094
8 1: 6 6: 25 7: 20
2095
New grid distribution: 3
2096
1 10: 25 7: 25 1: 9
2097
2 1: 9 7: 25 1: 7
2098
3 11: 25 1: 6 1: 12
2099
4 11: 25 1: 6 13: 20
2100
5 1: 10 1: 6 9: 20
2101
6 1: 10 1: 6 1: 8
2102
7 10: 25 7: 25 10: 20
2103
8 1: 9 7: 25 8: 20
2104
Setting up quadratic distribution...
2105
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
2106
PhiOnMesh: Number of (b)points on node 0 = 2280
2107
PhiOnMesh: nlist on node 0 = 5150
2108
2109
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
2110
scf: 1 -465.7884 -465.7896 -465.7896 0.00045 -2.5519
2111
scf: 2 -465.7884 -465.7884 -465.7884 0.00047 -2.5449
2112
scf: 3 -465.7884 -465.7884 -465.7884 0.00015 -2.5481
2113
scf: 4 -465.7884 -465.7884 -465.7884 0.00005 -2.5490
2114
2115
SCF Convergence by dMax criterion
2116
max |DM_out - DM_in|: 0.00005218
2117
SCF cycle converged after 4 iterations
2118
2119
Using DM_out to compute the final energy and forces
2120
2121
siesta: E_KS(eV) = -465.7884
2122
2123
siesta: Atomic forces (eV/Ang):
2124
1 0.378521 1.420040 -0.210964
2125
2 -0.117019 -0.885218 0.059301
2126
3 -0.282830 -0.497644 0.019842
2127
----------------------------------------
2128
Tot -0.021328 0.037178 -0.131820
2129
----------------------------------------
2130
Max 1.420040
2131
Res 0.608564 sqrt( Sum f_i^2 / 3N )
2132
----------------------------------------
2133
Max 1.420040 constrained
2134
2135
Stress-tensor-Voigt (kbar): -0.86 2.96 -1.04 1.13 -0.18 -0.29
2136
(Free)E + p*V (eV/cell) -465.8787
2137
Target enthalpy (eV/cell) -465.7884
2138
2139
siesta: Stress tensor (static) (eV/Ang**3):
2140
-0.000439 0.000596 -0.000073
2141
0.000595 0.002077 -0.000122
2142
-0.000073 -0.000122 -0.000407
2143
2144
siesta: Pressure (static): -0.65724706 kBar
2145
2146
siesta: Stress tensor (total) (eV/Ang**3):
2147
-0.000535 0.000705 -0.000181
2148
0.000704 0.001847 -0.000114
2149
-0.000181 -0.000114 -0.000650
2150
2151
siesta: Pressure (total): -0.35323617 kBar
2152
Anneal: Kinetic Energy= 8.3140034655044357E-003
2153
Anneal: Velocity scale factor = 0.99899949949937417
2154
Anneal: Cell scale factor = 1.0000020836016394
2155
2156
siesta: Temp_ion = 436.704 K
2157
2158
====================================
2159
Begin MD step = 17
2160
====================================
2161
2162
outcoor: Atomic coordinates (Ang):
2163
0.00408055 -0.00690549 0.00598772 1 1 O
2164
0.70653320 0.69559127 -0.00095952 2 2 H
2165
-0.77170597 0.58526522 -0.09634683 2 3 H
2166
2167
outcell: Unit cell vectors (Ang):
2168
8.000861 0.000000 0.000000
2169
0.000000 8.000044 0.000000
2170
0.000000 0.000000 6.400218
2171
2172
outcell: Cell vector modules (Ang) : 8.000861 8.000044 6.400218
2173
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
2174
outcell: Cell volume (Ang**3) : 409.6603
2175
New_DM. Step: 17
2176
Re-using DM from previous geometry...
2177
Extrapolating Density Matrix...
2178
New grid distribution: 1
2179
1 1: 25 1: 13 1: 5
2180
2 1: 25 1: 13 6: 10
2181
3 1: 25 1: 13 11: 15
2182
4 1: 25 1: 13 16: 20
2183
5 1: 25 14: 25 1: 5
2184
6 1: 25 14: 25 6: 10
2185
7 1: 25 14: 25 11: 15
2186
8 1: 25 14: 25 16: 20
2187
2188
InitMesh: MESH = 50 x 50 x 40 = 100000
2189
InitMesh: (bp) = 25 x 25 x 20 = 12500
2190
InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry
2191
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
2192
New grid distribution: 2
2193
1 7: 25 6: 25 1: 6
2194
2 7: 25 1: 5 1: 6
2195
3 7: 25 1: 5 7: 20
2196
4 1: 6 1: 5 7: 20
2197
5 1: 6 6: 25 1: 6
2198
6 1: 6 1: 5 1: 6
2199
7 7: 25 6: 25 7: 20
2200
8 1: 6 6: 25 7: 20
2201
New grid distribution: 3
2202
1 10: 25 7: 25 1: 9
2203
2 1: 9 7: 25 1: 7
2204
3 11: 25 1: 6 1: 12
2205
4 11: 25 1: 6 13: 20
2206
5 1: 10 1: 6 9: 20
2207
6 1: 10 1: 6 1: 8
2208
7 10: 25 7: 25 10: 20
2209
8 1: 9 7: 25 8: 20
2210
Setting up quadratic distribution...
2211
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
2212
PhiOnMesh: Number of (b)points on node 0 = 2280
2213
PhiOnMesh: nlist on node 0 = 5157
2214
2215
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
2216
scf: 1 -465.7841 -465.7858 -465.7858 0.00036 -2.5727
2217
scf: 2 -465.7841 -465.7841 -465.7841 0.00022 -2.5696
2218
scf: 3 -465.7841 -465.7841 -465.7841 0.00008 -2.5709
2219
2220
SCF Convergence by dMax criterion
2221
max |DM_out - DM_in|: 0.00007820
2222
SCF cycle converged after 3 iterations
2223
2224
Using DM_out to compute the final energy and forces
2225
2226
siesta: E_KS(eV) = -465.7841
2227
2228
siesta: Atomic forces (eV/Ang):
2229
1 0.313353 1.564417 -0.238519
2230
2 -0.151152 -0.941056 0.064379
2231
3 -0.184290 -0.585160 0.035217
2232
----------------------------------------
2233
Tot -0.022089 0.038201 -0.138923
2234
----------------------------------------
2235
Max 1.564417
2236
Res 0.657662 sqrt( Sum f_i^2 / 3N )
2237
----------------------------------------
2238
Max 1.564417 constrained
2239
2240
Stress-tensor-Voigt (kbar): -0.48 3.37 -1.03 0.98 -0.24 -0.27
2241
(Free)E + p*V (eV/cell) -465.9431
2242
Target enthalpy (eV/cell) -465.7841
2243
2244
siesta: Stress tensor (static) (eV/Ang**3):
2245
-0.000196 0.000515 -0.000054
2246
0.000514 0.002310 -0.000152
2247
-0.000054 -0.000152 -0.000402
2248
2249
siesta: Pressure (static): -0.91411267 kBar
2250
2251
siesta: Stress tensor (total) (eV/Ang**3):
2252
-0.000298 0.000615 -0.000167
2253
0.000614 0.002106 -0.000152
2254
-0.000167 -0.000152 -0.000644
2255
2256
siesta: Pressure (total): -0.62188545 kBar
2257
Anneal: Kinetic Energy= 7.9695625529630949E-003
2258
Anneal: Velocity scale factor = 0.99899949949937417
2259
Anneal: Cell scale factor = 1.0000020610958817
2260
2261
siesta: Temp_ion = 418.612 K
2262
2263
====================================
2264
Begin MD step = 18
2265
====================================
2266
2267
outcoor: Atomic coordinates (Ang):
2268
0.00442355 -0.00717784 0.00632955 1 1 O
2269
0.70377527 0.70052948 -0.00089230 2 2 H
2270
-0.77447245 0.58467166 -0.10230050 2 3 H
2271
2272
outcell: Unit cell vectors (Ang):
2273
8.000868 0.000000 0.000000
2274
0.000000 7.999989 0.000000
2275
0.000000 0.000000 6.400231
2276
2277
outcell: Cell vector modules (Ang) : 8.000868 7.999989 6.400231
2278
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
2279
outcell: Cell volume (Ang**3) : 409.6587
2280
New_DM. Step: 18
2281
Re-using DM from previous geometry...
2282
Extrapolating Density Matrix...
2283
New grid distribution: 1
2284
1 1: 25 1: 13 1: 5
2285
2 1: 25 1: 13 6: 10
2286
3 1: 25 1: 13 11: 15
2287
4 1: 25 1: 13 16: 20
2288
5 1: 25 14: 25 1: 5
2289
6 1: 25 14: 25 6: 10
2290
7 1: 25 14: 25 11: 15
2291
8 1: 25 14: 25 16: 20
2292
2293
InitMesh: MESH = 50 x 50 x 40 = 100000
2294
InitMesh: (bp) = 25 x 25 x 20 = 12500
2295
InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry
2296
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
2297
New grid distribution: 2
2298
1 7: 25 6: 25 1: 6
2299
2 7: 25 1: 5 1: 6
2300
3 7: 25 1: 5 7: 20
2301
4 1: 6 1: 5 7: 20
2302
5 1: 6 6: 25 1: 6
2303
6 1: 6 1: 5 1: 6
2304
7 7: 25 6: 25 7: 20
2305
8 1: 6 6: 25 7: 20
2306
New grid distribution: 3
2307
1 1: 9 7: 25 1: 7
2308
2 11: 25 1: 6 1: 12
2309
3 10: 25 7: 25 11: 20
2310
4 11: 25 1: 6 13: 20
2311
5 10: 25 7: 25 1: 10
2312
6 1: 10 1: 6 9: 20
2313
7 1: 9 7: 25 8: 20
2314
8 1: 10 1: 6 1: 8
2315
Setting up quadratic distribution...
2316
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
2317
PhiOnMesh: Number of (b)points on node 0 = 2280
2318
PhiOnMesh: nlist on node 0 = 5152
2319
2320
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
2321
scf: 1 -465.7799 -465.7819 -465.7819 0.00054 -2.5940
2322
scf: 2 -465.7799 -465.7799 -465.7799 0.00048 -2.5870
2323
scf: 3 -465.7799 -465.7799 -465.7799 0.00015 -2.5902
2324
scf: 4 -465.7799 -465.7799 -465.7799 0.00005 -2.5911
2325
2326
SCF Convergence by dMax criterion
2327
max |DM_out - DM_in|: 0.00005371
2328
SCF cycle converged after 4 iterations
2329
2330
Using DM_out to compute the final energy and forces
2331
2332
siesta: E_KS(eV) = -465.7799
2333
2334
siesta: Atomic forces (eV/Ang):
2335
1 0.242086 1.694169 -0.267077
2336
2 -0.177095 -0.987174 0.069294
2337
3 -0.088122 -0.667907 0.051501
2338
----------------------------------------
2339
Tot -0.023131 0.039089 -0.146281
2340
----------------------------------------
2341
Max 1.694169
2342
Res 0.704536 sqrt( Sum f_i^2 / 3N )
2343
----------------------------------------
2344
Max 1.694169 constrained
2345
2346
Stress-tensor-Voigt (kbar): -0.12 3.75 -1.02 0.82 -0.31 -0.24
2347
(Free)E + p*V (eV/cell) -466.0026
2348
Target enthalpy (eV/cell) -465.7799
2349
2350
siesta: Stress tensor (static) (eV/Ang**3):
2351
0.000032 0.000423 -0.000032
2352
0.000422 0.002520 -0.000184
2353
-0.000032 -0.000184 -0.000396
2354
2355
siesta: Pressure (static): -1.15118808 kBar
2356
2357
siesta: Stress tensor (total) (eV/Ang**3):
2358
-0.000075 0.000514 -0.000147
2359
0.000513 0.002342 -0.000194
2360
-0.000147 -0.000194 -0.000635
2361
2362
siesta: Pressure (total): -0.87106659 kBar
2363
Anneal: Kinetic Energy= 7.6256275824889592E-003
2364
Anneal: Velocity scale factor = 0.99899949949937417
2365
Anneal: Cell scale factor = 1.0000020328463404
2366
2367
siesta: Temp_ion = 400.546 K
2368
2369
====================================
2370
Begin MD step = 19
2371
====================================
2372
2373
outcoor: Atomic coordinates (Ang):
2374
0.00477165 -0.00740910 0.00666431 1 1 O
2375
0.70095523 0.70508308 -0.00079897 2 2 H
2376
-0.77726625 0.58382573 -0.10822275 2 3 H
2377
2378
outcell: Unit cell vectors (Ang):
2379
8.000870 0.000000 0.000000
2380
0.000000 7.999929 0.000000
2381
0.000000 0.000000 6.400244
2382
2383
outcell: Cell vector modules (Ang) : 8.000870 7.999929 6.400244
2384
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
2385
outcell: Cell volume (Ang**3) : 409.6566
2386
New_DM. Step: 19
2387
Re-using DM from previous geometry...
2388
Extrapolating Density Matrix...
2389
New grid distribution: 1
2390
1 1: 25 1: 13 1: 5
2391
2 1: 25 1: 13 6: 10
2392
3 1: 25 1: 13 11: 15
2393
4 1: 25 1: 13 16: 20
2394
5 1: 25 14: 25 1: 5
2395
6 1: 25 14: 25 6: 10
2396
7 1: 25 14: 25 11: 15
2397
8 1: 25 14: 25 16: 20
2398
2399
InitMesh: MESH = 50 x 50 x 40 = 100000
2400
InitMesh: (bp) = 25 x 25 x 20 = 12500
2401
InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry
2402
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
2403
New grid distribution: 2
2404
1 7: 25 6: 25 1: 6
2405
2 7: 25 1: 5 1: 6
2406
3 7: 25 1: 5 7: 20
2407
4 1: 6 1: 5 7: 20
2408
5 1: 6 6: 25 1: 6
2409
6 1: 6 1: 5 1: 6
2410
7 7: 25 6: 25 7: 20
2411
8 1: 6 6: 25 7: 20
2412
New grid distribution: 3
2413
1 1: 9 7: 25 1: 7
2414
2 11: 25 1: 6 1: 12
2415
3 11: 25 1: 6 13: 20
2416
4 10: 25 7: 25 13: 20
2417
5 10: 25 7: 25 1: 12
2418
6 1: 10 1: 6 9: 20
2419
7 1: 9 7: 25 8: 20
2420
8 1: 10 1: 6 1: 8
2421
Setting up quadratic distribution...
2422
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
2423
PhiOnMesh: Number of (b)points on node 0 = 2280
2424
PhiOnMesh: nlist on node 0 = 5142
2425
2426
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
2427
scf: 1 -465.7758 -465.7782 -465.7782 0.00049 -2.6108
2428
scf: 2 -465.7758 -465.7758 -465.7758 0.00031 -2.6064
2429
scf: 3 -465.7758 -465.7758 -465.7758 0.00010 -2.6084
2430
scf: 4 -465.7758 -465.7758 -465.7758 0.00004 -2.6089
2431
2432
SCF Convergence by dMax criterion
2433
max |DM_out - DM_in|: 0.00004133
2434
SCF cycle converged after 4 iterations
2435
2436
Using DM_out to compute the final energy and forces
2437
2438
siesta: E_KS(eV) = -465.7758
2439
2440
siesta: Atomic forces (eV/Ang):
2441
1 0.166382 1.807870 -0.295974
2442
2 -0.194753 -1.023180 0.074008
2443
3 0.004215 -0.745259 0.068216
2444
----------------------------------------
2445
Tot -0.024156 0.039432 -0.153749
2446
----------------------------------------
2447
Max 1.807870
2448
Res 0.747891 sqrt( Sum f_i^2 / 3N )
2449
----------------------------------------
2450
Max 1.807870 constrained
2451
2452
Stress-tensor-Voigt (kbar): 0.20 4.08 -1.00 0.65 -0.38 -0.20
2453
(Free)E + p*V (eV/cell) -466.0558
2454
Target enthalpy (eV/cell) -465.7758
2455
2456
siesta: Stress tensor (static) (eV/Ang**3):
2457
0.000238 0.000323 -0.000008
2458
0.000323 0.002703 -0.000216
2459
-0.000008 -0.000216 -0.000389
2460
2461
siesta: Pressure (static): -1.36304833 kBar
2462
2463
siesta: Stress tensor (total) (eV/Ang**3):
2464
0.000127 0.000404 -0.000124
2465
0.000404 0.002549 -0.000237
2466
-0.000124 -0.000237 -0.000626
2467
2468
siesta: Pressure (total): -1.09501444 kBar
2469
Anneal: Kinetic Energy= 7.2928597122100484E-003
2470
Anneal: Velocity scale factor = 0.99899949949937417
2471
Anneal: Cell scale factor = 1.0000019999459160
2472
2473
siesta: Temp_ion = 383.067 K
2474
2475
====================================
2476
Begin MD step = 20
2477
====================================
2478
2479
outcoor: Atomic coordinates (Ang):
2480
0.00512303 -0.00759664 0.00699132 1 1 O
2481
0.69806658 0.70923925 -0.00067776 2 2 H
2482
-0.78005236 0.58269866 -0.11410733 2 3 H
2483
2484
outcell: Unit cell vectors (Ang):
2485
8.000867 0.000000 0.000000
2486
0.000000 7.999863 0.000000
2487
0.000000 0.000000 6.400257
2488
2489
outcell: Cell vector modules (Ang) : 8.000867 7.999863 6.400257
2490
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
2491
outcell: Cell volume (Ang**3) : 409.6538
2492
New_DM. Step: 20
2493
Re-using DM from previous geometry...
2494
Extrapolating Density Matrix...
2495
New grid distribution: 1
2496
1 1: 25 1: 13 1: 5
2497
2 1: 25 1: 13 6: 10
2498
3 1: 25 1: 13 11: 15
2499
4 1: 25 1: 13 16: 20
2500
5 1: 25 14: 25 1: 5
2501
6 1: 25 14: 25 6: 10
2502
7 1: 25 14: 25 11: 15
2503
8 1: 25 14: 25 16: 20
2504
2505
InitMesh: MESH = 50 x 50 x 40 = 100000
2506
InitMesh: (bp) = 25 x 25 x 20 = 12500
2507
InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry
2508
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
2509
New grid distribution: 2
2510
1 7: 25 6: 25 1: 6
2511
2 7: 25 1: 5 1: 6
2512
3 7: 25 1: 5 7: 20
2513
4 1: 6 1: 5 7: 20
2514
5 1: 6 6: 25 1: 6
2515
6 1: 6 1: 5 1: 6
2516
7 7: 25 6: 25 7: 20
2517
8 1: 6 6: 25 7: 20
2518
New grid distribution: 3
2519
1 1: 9 7: 25 1: 7
2520
2 11: 25 1: 6 1: 12
2521
3 11: 25 1: 6 13: 20
2522
4 10: 25 7: 25 13: 20
2523
5 10: 25 7: 25 1: 12
2524
6 1: 10 1: 6 9: 20
2525
7 1: 9 7: 25 8: 20
2526
8 1: 10 1: 6 1: 8
2527
Setting up quadratic distribution...
2528
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
2529
PhiOnMesh: Number of (b)points on node 0 = 2280
2530
PhiOnMesh: nlist on node 0 = 5144
2531
2532
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
2533
scf: 1 -465.7720 -465.7747 -465.7747 0.00053 -2.6260
2534
scf: 2 -465.7720 -465.7720 -465.7720 0.00031 -2.6216
2535
scf: 3 -465.7720 -465.7720 -465.7720 0.00010 -2.6236
2536
scf: 4 -465.7720 -465.7720 -465.7720 0.00004 -2.6242
2537
2538
SCF Convergence by dMax criterion
2539
max |DM_out - DM_in|: 0.00004188
2540
SCF cycle converged after 4 iterations
2541
2542
Using DM_out to compute the final energy and forces
2543
2544
siesta: E_KS(eV) = -465.7720
2545
2546
siesta: Atomic forces (eV/Ang):
2547
1 0.087660 1.904178 -0.324494
2548
2 -0.204109 -1.048860 0.078527
2549
3 0.091672 -0.816271 0.085067
2550
----------------------------------------
2551
Tot -0.024777 0.039046 -0.160899
2552
----------------------------------------
2553
Max 1.904178
2554
Res 0.786606 sqrt( Sum f_i^2 / 3N )
2555
----------------------------------------
2556
Max 1.904178 constrained
2557
2558
Stress-tensor-Voigt (kbar): 0.50 4.37 -0.98 0.46 -0.45 -0.16
2559
(Free)E + p*V (eV/cell) -466.1023
2560
Target enthalpy (eV/cell) -465.7720
2561
2562
siesta: Stress tensor (static) (eV/Ang**3):
2563
0.000423 0.000217 0.000017
2564
0.000217 0.002857 -0.000249
2565
0.000017 -0.000249 -0.000381
2566
2567
siesta: Pressure (static): -1.54843194 kBar
2568
2569
siesta: Stress tensor (total) (eV/Ang**3):
2570
0.000309 0.000287 -0.000098
2571
0.000286 0.002725 -0.000282
2572
-0.000098 -0.000282 -0.000615
2573
2574
siesta: Pressure (total): -1.29209288 kBar
2575
Anneal: Kinetic Energy= 6.9821566428119718E-003
2576
Anneal: Velocity scale factor = 0.99899949949937417
2577
Anneal: Cell scale factor = 1.0000019637019106
2578
2579
siesta: Temp_ion = 366.747 K
2580
2581
siesta: Program's energy decomposition (eV):
2582
siesta: Ebs = -102.655618
2583
siesta: Eions = 815.854478
2584
siesta: Ena = 174.895731
2585
siesta: Ekin = 349.775074
2586
siesta: Enl = -60.994808
2587
siesta: DEna = -1.932853
2588
siesta: DUscf = 0.726264
2589
siesta: DUext = 0.000000
2590
siesta: Exc = -112.386883
2591
siesta: eta*DQ = 0.000000
2592
siesta: Emadel = 0.000000
2593
siesta: Emeta = 0.000000
2594
siesta: Emolmec = 0.000000
2595
siesta: Ekinion = 0.094808
2596
siesta: Eharris = -465.677145
2597
siesta: Etot = -465.677145
2598
siesta: FreeEng = -465.677145
2599
2600
siesta: Final energy (eV):
2601
siesta: Band Struct. = -102.655618
2602
siesta: Kinetic = 349.775074
2603
siesta: Hartree = 411.881125
2604
siesta: Ext. field = 0.000000
2605
siesta: Exch.-corr. = -112.386883
2606
siesta: Ion-electron = -1128.950853
2607
siesta: Ion-ion = 13.909584
2608
siesta: Ekinion = 0.094808
2609
siesta: Total = -465.677145
2610
2611
siesta: Atomic forces (eV/Ang):
2612
siesta: 1 0.087660 1.904178 -0.324494
2613
siesta: 2 -0.204109 -1.048860 0.078527
2614
siesta: 3 0.091672 -0.816271 0.085067
2615
siesta: ----------------------------------------
2616
siesta: Tot -0.024777 0.039046 -0.160899
2617
2618
siesta: Stress tensor (static) (eV/Ang**3):
2619
siesta: 0.000423 0.000217 0.000017
2620
siesta: 0.000217 0.002857 -0.000249
2621
siesta: 0.000017 -0.000249 -0.000381
2622
2623
siesta: Cell volume = 409.653838 Ang**3
2624
2625
siesta: Pressure (static):
2626
siesta: Solid Molecule Units
2627
siesta: -0.00001053 0.00000261 Ry/Bohr**3
2628
siesta: -0.00096644 0.00024002 eV/Ang**3
2629
siesta: -1.54843194 0.38456111 kBar
2630
(Free)E+ p_basis*V_orbitals = -465.186785
2631
(Free)Eharris+ p_basis*V_orbitals = -465.186785
2632
2633
siesta: Electric dipole (a.u.) = -0.041852 0.591037 -0.058789
2634
siesta: Electric dipole (Debye) = -0.106377 1.502267 -0.149428
2635
>> End of run: 10-JUN-2018 20:55:06
2636
Job completed
2637
Siesta Version : siesta-4.0--578
2638
Architecture : x86_64-linux-n-62-25-35
2639
Compiler version: GNU Fortran (GCC) 7.3.0
2640
Compiler flags : mpif90 -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizationns -funroll-loops -fprefetch-loop-arrays -fno-second-underscore
2641
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
2642
PARALLEL version
2643
NetCDF support
2644
2645
* Running on 8 nodes in parallel
2646
>> Start of run: 10-JUN-2018 20:55:07
2647
2648
***********************
2649
* WELCOME TO SIESTA *
2650
***********************
2651
2652
reinit: Reading from standard input
2653
************************** Dump of input data file ****************************
2654
SystemName Water molecule -- md anneal
2655
SystemLabel h2o
2656
NumberOfAtoms 3
2657
NumberOfSpecies 2
2658
MeshCutoff 100 Ry
2659
%block ChemicalSpeciesLabel
2660
1 8 O # Species index, atomic number, species label
2661
2 1 H
2662
%endblock ChemicalSpeciesLabel
2663
LatticeConstant 8.0 Ang
2664
%block LatticeVectors
2665
1.0 0.0 0.0
2666
0.0 1.0 0.0
2667
0.0 0.0 0.8
2668
%endblock LatticeVectors
2669
AtomicCoordinatesFormat Ang
2670
%block AtomicCoordinatesAndAtomicSpecies
2671
0.000 0.000 0.000 1
2672
0.757 0.586 0.000 2
2673
-0.757 0.586 0.000 2
2674
%endblock AtomicCoordinatesAndAtomicSpecies
2675
Solution.Method diagon
2676
MeshCutoff 100 Ry
2677
WriteCoorStep .true.
2678
WriteForces .true.
2679
WriteMDHistory .true.
2680
MD.UseSaveXV T
2681
MD.TypeOfRun Anneal
2682
MD.InitialTemperature 600 K
2683
MD.TargetTemperature 0 K
2684
MD.Initial.Time.Step 1
2685
MD.Final.Time.Step 20
2686
MD.Length.Time.Step 0.2 fs
2687
************************** End of input data file *****************************
2688
2689
reinit: -----------------------------------------------------------------------
2690
reinit: System Name: Water molecule -- md anneal
2691
reinit: -----------------------------------------------------------------------
2692
reinit: System Label: h2o
2693
reinit: -----------------------------------------------------------------------
2694
2695
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
2696
Species number: 1 Label: O Atomic number: 8
2697
Species number: 2 Label: H Atomic number: 1
2698
Ground state valence configuration: 2s02 2p04
2699
Reading pseudopotential information in formatted form from O.psf
2700
2701
Valence configuration for pseudopotential generation:
2702
2s( 2.00) rc: 1.14
2703
2p( 4.00) rc: 1.14
2704
3d( 0.00) rc: 1.14
2705
4f( 0.00) rc: 1.14
2706
Ground state valence configuration: 1s01
2707
Reading pseudopotential information in formatted form from H.psf
2708
2709
Valence configuration for pseudopotential generation:
2710
1s( 1.00) rc: 1.25
2711
2p( 0.00) rc: 1.25
2712
3d( 0.00) rc: 1.25
2713
4f( 0.00) rc: 1.25
2714
For O, standard SIESTA heuristics set lmxkb to 3
2715
(one more than the basis l, including polarization orbitals).
2716
Use PS.lmax or PS.KBprojectors blocks to override.
2717
For H, standard SIESTA heuristics set lmxkb to 2
2718
(one more than the basis l, including polarization orbitals).
2719
Use PS.lmax or PS.KBprojectors blocks to override.
2720
2721
<basis_specs>
2722
===============================================================================
2723
O Z= 8 Mass= 16.000 Charge= 0.17977+309
2724
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
2725
L=0 Nsemic=0 Cnfigmx=2
2726
n=1 nzeta=2 polorb=0
2727
splnorm: 0.15000
2728
vcte: 0.0000
2729
rinn: 0.0000
2730
qcoe: 0.0000
2731
qyuk: 0.0000
2732
qwid: 0.10000E-01
2733
rcs: 0.0000 0.0000
2734
lambdas: 1.0000 1.0000
2735
L=1 Nsemic=0 Cnfigmx=2
2736
n=1 nzeta=2 polorb=1
2737
splnorm: 0.15000
2738
vcte: 0.0000
2739
rinn: 0.0000
2740
qcoe: 0.0000
2741
qyuk: 0.0000
2742
qwid: 0.10000E-01
2743
rcs: 0.0000 0.0000
2744
lambdas: 1.0000 1.0000
2745
-------------------------------------------------------------------------------
2746
L=0 Nkbl=1 erefs: 0.17977+309
2747
L=1 Nkbl=1 erefs: 0.17977+309
2748
L=2 Nkbl=1 erefs: 0.17977+309
2749
L=3 Nkbl=1 erefs: 0.17977+309
2750
===============================================================================
2751
</basis_specs>
2752
2753
atom: Called for O (Z = 8)
2754
2755
read_vps: Pseudopotential generation method:
2756
read_vps: ATM3 Troullier-Martins
2757
Total valence charge: 6.00000
2758
2759
xc_check: Exchange-correlation functional:
2760
xc_check: Ceperley-Alder
2761
V l=0 = -2*Zval/r beyond r= 1.1278
2762
V l=1 = -2*Zval/r beyond r= 1.1278
2763
V l=2 = -2*Zval/r beyond r= 1.1278
2764
V l=3 = -2*Zval/r beyond r= 1.1138
2765
All V_l potentials equal beyond r= 1.1278
2766
This should be close to max(r_c) in ps generation
2767
All pots = -2*Zval/r beyond r= 1.1278
2768
2769
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
2770
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
2771
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
2772
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
2773
GHOST: No ghost state for L = 0
2774
GHOST: No ghost state for L = 1
2775
GHOST: No ghost state for L = 2
2776
GHOST: No ghost state for L = 3
2777
2778
KBgen: Kleinman-Bylander projectors:
2779
l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910
2780
l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047
2781
l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484
2782
l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344
2783
2784
KBgen: Total number of Kleinman-Bylander projectors: 16
2785
atom: -------------------------------------------------------------------------
2786
2787
atom: SANKEY-TYPE ORBITALS:
2788
atom: Selected multiple-zeta basis: split
2789
2790
SPLIT: Orbitals with angular momentum L= 0
2791
2792
SPLIT: Basis orbitals for state 2s
2793
2794
SPLIT: PAO cut-off radius determined from an
2795
SPLIT: energy shift= 0.020000 Ry
2796
2797
izeta = 1
2798
lambda = 1.000000
2799
rc = 3.305093
2800
energy = -1.723766
2801
kinetic = 1.614911
2802
potential(screened) = -3.338677
2803
potential(ionic) = -11.304675
2804
2805
izeta = 2
2806
rmatch = 2.510382
2807
splitnorm = 0.150000
2808
energy = -1.471299
2809
kinetic = 2.446434
2810
potential(screened) = -3.917732
2811
potential(ionic) = -12.476133
2812
2813
SPLIT: Orbitals with angular momentum L= 1
2814
2815
SPLIT: Basis orbitals for state 2p
2816
2817
SPLIT: PAO cut-off radius determined from an
2818
SPLIT: energy shift= 0.020000 Ry
2819
2820
izeta = 1
2821
lambda = 1.000000
2822
rc = 3.937239
2823
energy = -0.658841
2824
kinetic = 5.005986
2825
potential(screened) = -5.664827
2826
potential(ionic) = -13.452360
2827
2828
izeta = 2
2829
rmatch = 2.541963
2830
splitnorm = 0.150000
2831
energy = -0.367441
2832
kinetic = 7.530509
2833
potential(screened) = -7.897949
2834
potential(ionic) = -16.611953
2835
2836
POLgen: Perturbative polarization orbital with L= 2
2837
2838
POLgen: Polarization orbital for state 2p
2839
2840
izeta = 1
2841
rc = 3.937239
2842
energy = 2.398520
2843
kinetic = 4.716729
2844
potential(screened) = -2.318209
2845
potential(ionic) = -8.603170
2846
atom: Total number of Sankey-type orbitals: 13
2847
2848
atm_pop: Valence configuration (for local Pseudopot. screening):
2849
2s( 2.00)
2850
2p( 4.00)
2851
Vna: chval, zval: 6.00000 6.00000
2852
2853
Vna: Cut-off radius for the neutral-atom potential: 3.937239
2854
2855
atom: _________________________________________________________________________
2856
2857
<basis_specs>
2858
===============================================================================
2859
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
2860
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
2861
L=0 Nsemic=0 Cnfigmx=1
2862
n=1 nzeta=2 polorb=1
2863
splnorm: 0.15000
2864
vcte: 0.0000
2865
rinn: 0.0000
2866
qcoe: 0.0000
2867
qyuk: 0.0000
2868
qwid: 0.10000E-01
2869
rcs: 0.0000 0.0000
2870
lambdas: 1.0000 1.0000
2871
-------------------------------------------------------------------------------
2872
L=0 Nkbl=1 erefs: 0.17977+309
2873
L=1 Nkbl=1 erefs: 0.17977+309
2874
L=2 Nkbl=1 erefs: 0.17977+309
2875
===============================================================================
2876
</basis_specs>
2877
2878
atom: Called for H (Z = 1)
2879
2880
read_vps: Pseudopotential generation method:
2881
read_vps: ATM3 Troullier-Martins
2882
Total valence charge: 1.00000
2883
2884
xc_check: Exchange-correlation functional:
2885
xc_check: Ceperley-Alder
2886
V l=0 = -2*Zval/r beyond r= 1.2343
2887
V l=1 = -2*Zval/r beyond r= 1.2189
2888
V l=2 = -2*Zval/r beyond r= 1.2189
2889
All V_l potentials equal beyond r= 1.2343
2890
This should be close to max(r_c) in ps generation
2891
All pots = -2*Zval/r beyond r= 1.2343
2892
2893
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
2894
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
2895
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
2896
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
2897
GHOST: No ghost state for L = 0
2898
GHOST: No ghost state for L = 1
2899
GHOST: No ghost state for L = 2
2900
2901
KBgen: Kleinman-Bylander projectors:
2902
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
2903
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
2904
l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281
2905
2906
KBgen: Total number of Kleinman-Bylander projectors: 9
2907
atom: -------------------------------------------------------------------------
2908
2909
atom: SANKEY-TYPE ORBITALS:
2910
atom: Selected multiple-zeta basis: split
2911
2912
SPLIT: Orbitals with angular momentum L= 0
2913
2914
SPLIT: Basis orbitals for state 1s
2915
2916
SPLIT: PAO cut-off radius determined from an
2917
SPLIT: energy shift= 0.020000 Ry
2918
2919
izeta = 1
2920
lambda = 1.000000
2921
rc = 4.828263
2922
energy = -0.449375
2923
kinetic = 0.929372
2924
potential(screened) = -1.378747
2925
potential(ionic) = -1.915047
2926
2927
izeta = 2
2928
rmatch = 3.854947
2929
splitnorm = 0.150000
2930
energy = -0.336153
2931
kinetic = 1.505294
2932
potential(screened) = -1.841447
2933
potential(ionic) = -2.413582
2934
2935
POLgen: Perturbative polarization orbital with L= 1
2936
2937
POLgen: Polarization orbital for state 1s
2938
2939
izeta = 1
2940
rc = 4.828263
2941
energy = 0.706972
2942
kinetic = 1.396397
2943
potential(screened) = -0.689424
2944
potential(ionic) = -1.169792
2945
atom: Total number of Sankey-type orbitals: 5
2946
2947
atm_pop: Valence configuration (for local Pseudopot. screening):
2948
1s( 1.00)
2949
Vna: chval, zval: 1.00000 1.00000
2950
2951
Vna: Cut-off radius for the neutral-atom potential: 4.828263
2952
2953
atom: _________________________________________________________________________
2954
2955
prinput: Basis input ----------------------------------------------------------
2956
2957
PAO.BasisType split
2958
2959
%block ChemicalSpeciesLabel
2960
1 8 O # Species index, atomic number, species label
2961
2 1 H # Species index, atomic number, species label
2962
%endblock ChemicalSpeciesLabel
2963
2964
%block PAO.Basis # Define Basis set
2965
O 2 # Species label, number of l-shells
2966
n=2 0 2 # n, l, Nzeta
2967
3.305 2.510
2968
1.000 1.000
2969
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
2970
3.937 2.542
2971
1.000 1.000
2972
H 1 # Species label, number of l-shells
2973
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
2974
4.828 3.855
2975
1.000 1.000
2976
%endblock PAO.Basis
2977
2978
prinput: ----------------------------------------------------------------------
2979
2980
Dumping basis to NetCDF file O.ion.nc
2981
Dumping basis to NetCDF file H.ion.nc
2982
coor: Atomic-coordinates input format = Cartesian coordinates
2983
coor: (in Angstroms)
2984
2985
ioxv: Reading coordinates and velocities from file
2986
! Info in XV file prevails over previous structure input
2987
2988
siesta: Atomic coordinates (Bohr) and species
2989
siesta: 0.01035 -0.01462 0.01381 1 1
2990
siesta: 1.31356 1.34735 -0.00100 2 2
2991
siesta: -1.47927 1.09843 -0.22667 2 3
2992
2993
siesta: System type = molecule
2994
2995
initatomlists: Number of atoms, orbitals, and projectors: 3 23 34
2996
2997
siesta: ******************** Simulation parameters ****************************
2998
siesta:
2999
siesta: The following are some of the parameters of the simulation.
3000
siesta: A complete list of the parameters used, including default values,
3001
siesta: can be found in file out.fdf
3002
siesta:
3003
redata: Non-Collinear-spin run = F
3004
redata: SpinPolarized (Up/Down) run = F
3005
redata: Number of spin components = 1
3006
redata: Long output = F
3007
redata: Number of Atomic Species = 2
3008
redata: Charge density info will appear in .RHO file
3009
redata: Write Mulliken Pop. = NO
3010
redata: Matel table size (NRTAB) = 1024
3011
redata: Mesh Cutoff = 100.0000 Ry
3012
redata: Net charge of the system = 0.0000 |e|
3013
redata: Min. number of SCF Iter = 0
3014
redata: Max. number of SCF Iter = 50
3015
redata: Mix DM or H after convergence = F
3016
redata: Recompute H after scf cycle = F
3017
redata: Mixing is linear
3018
redata: Mix DM in first SCF step ? = F
3019
redata: Write Pulay info on disk? = F
3020
redata: Discard 1st Pulay DM after kick = F
3021
redata: New DM Mixing Weight = 0.2500
3022
redata: New DM Occupancy tolerance = 0.000000000001
3023
redata: No kicks to SCF
3024
redata: DM Mixing Weight for Kicks = 0.5000
3025
redata: DM Tolerance for SCF = 0.000100
3026
redata: Require (free) Energy convergence in SCF = F
3027
redata: DM (free)Energy tolerance for SCF = 0.000010 eV
3028
redata: Require Harris convergence for SCF = F
3029
redata: DM Harris energy tolerance for SCF = 0.000010 eV
3030
redata: Using Saved Data (generic) = F
3031
redata: Use continuation files for DM = F
3032
redata: Neglect nonoverlap interactions = F
3033
redata: Method of Calculation = Diagonalization
3034
redata: Divide and Conquer = T
3035
redata: Electronic Temperature = 0.0019 Ry
3036
redata: Fix the spin of the system = F
3037
redata: Dynamics option = Annealing MD run
3038
redata: Initial MD time step = 1
3039
redata: Final MD time step = 20
3040
redata: Length of MD time step = 0.2000 fs
3041
redata: Initial Temperature of MD run = 600.0000 K
3042
redata: Annealing Option = Temperature and Pressure
3043
redata: Target Temperature = 0.0000 Kelvin
3044
redata: Target Pressure = 0.0000 Ry/Bohr**3
3045
redata: Annealing Relaxation Time = 100.0000 fs
3046
redata: Approx. Bulk Modulus = 0.0068 Ry/Bohr**3
3047
redata: ***********************************************************************
3048
Total number of electrons: 8.000000
3049
Total ionic charge: 8.000000
3050
3051
* ProcessorY, Blocksize: 2 3
3052
3053
3054
* Orbital distribution balance (max,min): 3 2
3055
3056
Kpoints in: 1 . Kpoints trimmed: 1
3057
3058
siesta: k-grid: Number of k-points = 1
3059
siesta: k-grid: Cutoff (effective) = 3.200 Ang
3060
siesta: k-grid: Supercell and displacements
3061
siesta: k-grid: 1 0 0 0.000
3062
siesta: k-grid: 0 1 0 0.000
3063
siesta: k-grid: 0 0 1 0.000
3064
3065
====================================
3066
Begin MD step = 1
3067
====================================
3068
3069
outcoor: Atomic coordinates (Ang):
3070
0.00547580 -0.00773824 0.00730992 1 1 O
3071
0.69510594 0.71298912 -0.00052704 2 2 H
3072
-0.78279768 0.58126419 -0.11994791 2 3 H
3073
3074
outcell: Unit cell vectors (Ang):
3075
8.000859 0.000000 0.000000
3076
0.000000 7.999793 0.000000
3077
0.000000 0.000000 6.400270
3078
3079
outcell: Cell vector modules (Ang) : 8.000859 7.999793 6.400270
3080
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
3081
outcell: Cell volume (Ang**3) : 409.6506
3082
New_DM. Step: 1
3083
Initializing Density Matrix...
3084
New grid distribution: 1
3085
1 1: 25 1: 13 1: 5
3086
2 1: 25 1: 13 6: 10
3087
3 1: 25 1: 13 11: 15
3088
4 1: 25 1: 13 16: 20
3089
5 1: 25 14: 25 1: 5
3090
6 1: 25 14: 25 6: 10
3091
7 1: 25 14: 25 11: 15
3092
8 1: 25 14: 25 16: 20
3093
3094
InitMesh: MESH = 50 x 50 x 40 = 100000
3095
InitMesh: (bp) = 25 x 25 x 20 = 12500
3096
InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry
3097
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
3098
New grid distribution: 2
3099
1 7: 25 6: 25 1: 6
3100
2 7: 25 1: 5 1: 6
3101
3 7: 25 1: 5 7: 20
3102
4 1: 6 1: 5 7: 20
3103
5 1: 6 6: 25 1: 6
3104
6 1: 6 1: 5 1: 6
3105
7 7: 25 6: 25 7: 20
3106
8 1: 6 6: 25 7: 20
3107
New grid distribution: 3
3108
1 1: 9 7: 25 1: 7
3109
2 11: 25 1: 6 1: 12
3110
3 11: 25 1: 6 13: 20
3111
4 10: 25 7: 25 13: 20
3112
5 10: 25 7: 25 1: 12
3113
6 1: 10 1: 6 9: 20
3114
7 1: 9 7: 25 8: 20
3115
8 1: 10 1: 6 1: 8
3116
Setting up quadratic distribution...
3117
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
3118
PhiOnMesh: Number of (b)points on node 0 = 2280
3119
PhiOnMesh: nlist on node 0 = 5134
3120
3121
stepf: Fermi-Dirac step function
3122
3123
siesta: Program's energy decomposition (eV):
3124
siesta: Ebs = -120.579458
3125
siesta: Eions = 815.854478
3126
siesta: Ena = 174.888540
3127
siesta: Ekin = 341.667406
3128
siesta: Enl = -52.521692
3129
siesta: DEna = -0.000003
3130
siesta: DUscf = 0.000000
3131
siesta: DUext = 0.000000
3132
siesta: Exc = -109.460321
3133
siesta: eta*DQ = 0.000000
3134
siesta: Emadel = 0.000000
3135
siesta: Emeta = 0.000000
3136
siesta: Emolmec = 0.000000
3137
siesta: Ekinion = 0.000000
3138
siesta: Eharris = -466.422962
3139
siesta: Etot = -461.280548
3140
siesta: FreeEng = -461.280548
3141
3142
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
3143
scf: 1 -466.4230 -461.2805 -461.2805 1.36851 -4.7162
3144
timer: Routine,Calls,Time,% = IterSCF 1 0.019 1.54
3145
scf: 2 -467.1686 -465.0327 -465.0327 0.20002 -0.4559
3146
scf: 3 -465.8521 -465.2999 -465.2999 0.05001 -2.1326
3147
scf: 4 -465.7748 -465.4227 -465.4227 0.01471 -2.5257
3148
scf: 5 -465.7692 -465.5096 -465.5096 0.00797 -2.6204
3149
scf: 6 -465.7687 -465.5744 -465.5744 0.00627 -2.6407
3150
scf: 7 -465.7686 -465.6229 -465.6229 0.00500 -2.6431
3151
scf: 8 -465.7686 -465.6594 -465.6594 0.00377 -2.6419
3152
scf: 9 -465.7686 -465.6867 -465.6867 0.00280 -2.6404
3153
scf: 10 -465.7686 -465.7071 -465.7071 0.00207 -2.6392
3154
scf: 11 -465.7686 -465.7225 -465.7225 0.00154 -2.6385
3155
scf: 12 -465.7686 -465.7340 -465.7340 0.00115 -2.6380
3156
scf: 13 -465.7686 -465.7426 -465.7426 0.00086 -2.6376
3157
scf: 14 -465.7686 -465.7491 -465.7491 0.00064 -2.6374
3158
scf: 15 -465.7686 -465.7540 -465.7540 0.00048 -2.6373
3159
scf: 16 -465.7686 -465.7576 -465.7576 0.00036 -2.6372
3160
scf: 17 -465.7686 -465.7604 -465.7604 0.00027 -2.6371
3161
scf: 18 -465.7686 -465.7624 -465.7624 0.00020 -2.6371
3162
scf: 19 -465.7686 -465.7639 -465.7639 0.00015 -2.6371
3163
scf: 20 -465.7686 -465.7651 -465.7651 0.00011 -2.6371
3164
scf: 21 -465.7686 -465.7660 -465.7660 0.00009 -2.6370
3165
3166
SCF Convergence by dMax criterion
3167
max |DM_out - DM_in|: 0.00008646
3168
SCF cycle converged after 21 iterations
3169
3170
Using DM_out to compute the final energy and forces
3171
3172
siesta: E_KS(eV) = -465.7686
3173
3174
siesta: E_KS - E_eggbox = -465.7686
3175
3176
siesta: Atomic forces (eV/Ang):
3177
1 0.006734 1.982672 -0.352898
3178
2 -0.204921 -1.063784 0.082820
3179
3 0.172450 -0.879706 0.101695
3180
----------------------------------------
3181
Tot -0.025737 0.039182 -0.168383
3182
----------------------------------------
3183
Max 1.982672
3184
Res 0.819893 sqrt( Sum f_i^2 / 3N )
3185
----------------------------------------
3186
Max 1.982672 constrained
3187
3188
Stress-tensor-Voigt (kbar): 0.75 4.60 -0.97 0.26 -0.52 -0.11
3189
(Free)E + p*V (eV/cell) -466.1418
3190
Target enthalpy (eV/cell) -465.7686
3191
3192
siesta: Stress tensor (static) (eV/Ang**3):
3193
0.000583 0.000105 0.000044
3194
0.000105 0.002982 -0.000281
3195
0.000044 -0.000281 -0.000372
3196
3197
siesta: Pressure (static): -1.70540107 kBar
3198
3199
siesta: Stress tensor (total) (eV/Ang**3):
3200
0.000467 0.000162 -0.000069
3201
0.000162 0.002869 -0.000327
3202
-0.000069 -0.000327 -0.000602
3203
3204
siesta: Pressure (total): -1.45998111 kBar
3205
Anneal: Kinetic Energy= 6.7040407334248205E-003
3206
Anneal: Velocity scale factor = 0.99899949949937417
3207
Anneal: Cell scale factor = 1.0000019228136514
3208
3209
siesta: Temp_ion = 352.139 K
3210
3211
====================================
3212
Begin MD step = 2
3213
====================================
3214
3215
outcoor: Atomic coordinates (Ang):
3216
0.00582803 -0.00783213 0.00761943 1 1 O
3217
0.69207322 0.71632794 -0.00034524 2 2 H
3218
-0.78547175 0.57949894 -0.12573828 2 3 H
3219
3220
outcell: Unit cell vectors (Ang):
3221
8.000847 0.000000 0.000000
3222
0.000000 7.999719 0.000000
3223
0.000000 0.000000 6.400282
3224
3225
outcell: Cell vector modules (Ang) : 8.000847 7.999719 6.400282
3226
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
3227
outcell: Cell volume (Ang**3) : 409.6470
3228
New_DM. Step: 2
3229
Re-using DM from previous geometry...
3230
Re-using DM without extrapolation for lack of history
3231
New grid distribution: 1
3232
1 1: 25 1: 13 1: 5
3233
2 1: 25 1: 13 6: 10
3234
3 1: 25 1: 13 11: 15
3235
4 1: 25 1: 13 16: 20
3236
5 1: 25 14: 25 1: 5
3237
6 1: 25 14: 25 6: 10
3238
7 1: 25 14: 25 11: 15
3239
8 1: 25 14: 25 16: 20
3240
3241
InitMesh: MESH = 50 x 50 x 40 = 100000
3242
InitMesh: (bp) = 25 x 25 x 20 = 12500
3243
InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry
3244
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
3245
New grid distribution: 2
3246
1 7: 25 6: 25 1: 6
3247
2 7: 25 1: 5 1: 6
3248
3 7: 25 1: 5 7: 20
3249
4 1: 6 1: 5 7: 20
3250
5 1: 6 6: 25 1: 6
3251
6 1: 6 1: 5 1: 6
3252
7 7: 25 6: 25 7: 20
3253
8 1: 6 6: 25 7: 20
3254
New grid distribution: 3
3255
1 1: 9 7: 25 1: 7
3256
2 11: 25 1: 6 1: 12
3257
3 11: 25 1: 6 13: 20
3258
4 10: 25 7: 25 13: 20
3259
5 10: 25 7: 25 1: 12
3260
6 1: 10 1: 6 9: 20
3261
7 1: 9 7: 25 8: 20
3262
8 1: 10 1: 6 1: 8
3263
Setting up quadratic distribution...
3264
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
3265
PhiOnMesh: Number of (b)points on node 0 = 2280
3266
PhiOnMesh: nlist on node 0 = 5138
3267
3268
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
3269
scf: 1 -465.7658 -465.7543 -465.7543 0.00558 -2.6405
3270
scf: 2 -465.7657 -465.7657 -465.7657 0.00105 -2.6575
3271
scf: 3 -465.7657 -465.7657 -465.7657 0.00037 -2.6498
3272
scf: 4 -465.7657 -465.7657 -465.7657 0.00025 -2.6478
3273
scf: 5 -465.7657 -465.7657 -465.7657 0.00017 -2.6472
3274
scf: 6 -465.7657 -465.7657 -465.7657 0.00012 -2.6470
3275
scf: 7 -465.7657 -465.7657 -465.7657 0.00008 -2.6470
3276
3277
SCF Convergence by dMax criterion
3278
max |DM_out - DM_in|: 0.00008276
3279
SCF cycle converged after 7 iterations
3280
3281
Using DM_out to compute the final energy and forces
3282
3283
siesta: E_KS(eV) = -465.7657
3284
3285
siesta: Atomic forces (eV/Ang):
3286
1 -0.075071 2.042220 -0.380616
3287
2 -0.197191 -1.068104 0.086883
3288
3 0.245458 -0.935220 0.117931
3289
----------------------------------------
3290
Tot -0.026804 0.038896 -0.175802
3291
----------------------------------------
3292
Max 2.042220
3293
Res 0.847036 sqrt( Sum f_i^2 / 3N )
3294
----------------------------------------
3295
Max 2.042220 constrained
3296
3297
Stress-tensor-Voigt (kbar): 0.96 4.77 -0.95 0.06 -0.60 -0.06
3298
(Free)E + p*V (eV/cell) -466.1732
3299
Target enthalpy (eV/cell) -465.7657
3300
3301
siesta: Stress tensor (static) (eV/Ang**3):
3302
0.000715 -0.000010 0.000070
3303
-0.000010 0.003074 -0.000312
3304
0.000071 -0.000312 -0.000364
3305
3306
siesta: Pressure (static): -1.82922748 kBar
3307
3308
siesta: Stress tensor (total) (eV/Ang**3):
3309
0.000598 0.000034 -0.000038
3310
0.000035 0.002976 -0.000371
3311
-0.000038 -0.000371 -0.000590
3312
3313
siesta: Pressure (total): -1.59358112 kBar
3314
Anneal: Kinetic Energy= 6.4680463701828044E-003
3315
Anneal: Velocity scale factor = 0.99899949949937417
3316
Anneal: Cell scale factor = 1.0000018811582219
3317
3318
siesta: Temp_ion = 339.743 K
3319
3320
====================================
3321
Begin MD step = 3
3322
====================================
3323
3324
outcoor: Atomic coordinates (Ang):
3325
0.00617775 -0.00787696 0.00791923 1 1 O
3326
0.68897155 0.71925496 -0.00013086 2 2 H
3327
-0.78804709 0.57738262 -0.13147238 2 3 H
3328
3329
outcell: Unit cell vectors (Ang):
3330
8.000832 0.000000 0.000000
3331
0.000000 7.999642 0.000000
3332
0.000000 0.000000 6.400294
3333
3334
outcell: Cell vector modules (Ang) : 8.000832 7.999642 6.400294
3335
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
3336
outcell: Cell volume (Ang**3) : 409.6431
3337
New_DM. Step: 3
3338
Re-using DM from previous geometry...
3339
Extrapolating Density Matrix...
3340
New grid distribution: 1
3341
1 1: 25 1: 13 1: 5
3342
2 1: 25 1: 13 6: 10
3343
3 1: 25 1: 13 11: 15
3344
4 1: 25 1: 13 16: 20
3345
5 1: 25 14: 25 1: 5
3346
6 1: 25 14: 25 6: 10
3347
7 1: 25 14: 25 11: 15
3348
8 1: 25 14: 25 16: 20
3349
3350
InitMesh: MESH = 50 x 50 x 40 = 100000
3351
InitMesh: (bp) = 25 x 25 x 20 = 12500
3352
InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry
3353
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
3354
New grid distribution: 2
3355
1 7: 25 6: 25 1: 6
3356
2 7: 25 1: 5 1: 6
3357
3 7: 25 1: 5 7: 20
3358
4 1: 6 1: 5 7: 20
3359
5 1: 6 6: 25 1: 6
3360
6 1: 6 1: 5 1: 6
3361
7 7: 25 6: 25 7: 20
3362
8 1: 6 6: 25 7: 20
3363
New grid distribution: 3
3364
1 1: 9 7: 25 1: 7
3365
2 11: 25 1: 6 1: 12
3366
3 1: 9 7: 25 8: 20
3367
4 11: 25 1: 6 13: 20
3368
5 10: 25 7: 25 1: 13
3369
6 1: 10 1: 6 9: 20
3370
7 1: 10 1: 6 1: 8
3371
8 10: 25 7: 25 14: 20
3372
Setting up quadratic distribution...
3373
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
3374
PhiOnMesh: Number of (b)points on node 0 = 2280
3375
PhiOnMesh: nlist on node 0 = 5137
3376
3377
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
3378
scf: 1 -465.7636 -465.7669 -465.7669 0.00061 -2.6559
3379
scf: 2 -465.7636 -465.7636 -465.7636 0.00034 -2.6512
3380
scf: 3 -465.7636 -465.7636 -465.7636 0.00011 -2.6533
3381
scf: 4 -465.7636 -465.7636 -465.7636 0.00004 -2.6539
3382
3383
SCF Convergence by dMax criterion
3384
max |DM_out - DM_in|: 0.00004483
3385
SCF cycle converged after 4 iterations
3386
3387
Using DM_out to compute the final energy and forces
3388
3389
siesta: E_KS(eV) = -465.7636
3390
3391
siesta: Atomic forces (eV/Ang):
3392
1 -0.157425 2.082666 -0.406544
3393
2 -0.181285 -1.061506 0.090591
3394
3 0.310629 -0.982740 0.132841
3395
----------------------------------------
3396
Tot -0.028080 0.038421 -0.183112
3397
----------------------------------------
3398
Max 2.082666
3399
Res 0.867649 sqrt( Sum f_i^2 / 3N )
3400
----------------------------------------
3401
Max 2.082666 constrained
3402
3403
Stress-tensor-Voigt (kbar): 1.13 4.88 -0.92 -0.16 -0.66 -0.01
3404
(Free)E + p*V (eV/cell) -466.1968
3405
Target enthalpy (eV/cell) -465.7636
3406
3407
siesta: Stress tensor (static) (eV/Ang**3):
3408
0.000819 -0.000128 0.000097
3409
-0.000128 0.003134 -0.000341
3410
0.000097 -0.000341 -0.000354
3411
3412
siesta: Pressure (static): -1.92192292 kBar
3413
3414
siesta: Stress tensor (total) (eV/Ang**3):
3415
0.000702 -0.000097 -0.000007
3416
-0.000097 0.003046 -0.000414
3417
-0.000007 -0.000414 -0.000576
3418
3419
siesta: Pressure (total): -1.69456958 kBar
3420
Anneal: Kinetic Energy= 6.2823200574946333E-003
3421
Anneal: Velocity scale factor = 0.99899949949937417
3422
Anneal: Cell scale factor = 1.0000018347201896
3423
3424
siesta: Temp_ion = 329.987 K
3425
3426
====================================
3427
Begin MD step = 4
3428
====================================
3429
3430
outcoor: Atomic coordinates (Ang):
3431
0.00652299 -0.00787187 0.00820869 1 1 O
3432
0.68580716 0.72177361 0.00011741 2 2 H
3433
-0.79049928 0.57489800 -0.13714468 2 3 H
3434
3435
outcell: Unit cell vectors (Ang):
3436
8.000814 0.000000 0.000000
3437
0.000000 7.999564 0.000000
3438
0.000000 0.000000 6.400306
3439
3440
outcell: Cell vector modules (Ang) : 8.000814 7.999564 6.400306
3441
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
3442
outcell: Cell volume (Ang**3) : 409.6389
3443
New_DM. Step: 4
3444
Re-using DM from previous geometry...
3445
Extrapolating Density Matrix...
3446
New grid distribution: 1
3447
1 1: 25 1: 13 1: 5
3448
2 1: 25 1: 13 6: 10
3449
3 1: 25 1: 13 11: 15
3450
4 1: 25 1: 13 16: 20
3451
5 1: 25 14: 25 1: 5
3452
6 1: 25 14: 25 6: 10
3453
7 1: 25 14: 25 11: 15
3454
8 1: 25 14: 25 16: 20
3455
3456
InitMesh: MESH = 50 x 50 x 40 = 100000
3457
InitMesh: (bp) = 25 x 25 x 20 = 12500
3458
InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry
3459
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
3460
New grid distribution: 2
3461
1 7: 25 6: 25 1: 6
3462
2 7: 25 1: 5 1: 6
3463
3 7: 25 1: 5 7: 20
3464
4 1: 6 1: 5 7: 20
3465
5 1: 6 6: 25 1: 6
3466
6 1: 6 1: 5 1: 6
3467
7 7: 25 6: 25 7: 20
3468
8 1: 6 6: 25 7: 20
3469
New grid distribution: 3
3470
1 1: 9 7: 25 1: 7
3471
2 11: 25 1: 6 1: 12
3472
3 1: 9 7: 25 8: 20
3473
4 11: 25 1: 6 13: 20
3474
5 10: 25 7: 25 1: 13
3475
6 1: 10 1: 6 9: 20
3476
7 1: 10 1: 6 1: 8
3477
8 10: 25 7: 25 14: 20
3478
Setting up quadratic distribution...
3479
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
3480
PhiOnMesh: Number of (b)points on node 0 = 2280
3481
PhiOnMesh: nlist on node 0 = 5132
3482
3483
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
3484
scf: 1 -465.7622 -465.7656 -465.7656 0.00072 -2.6611
3485
scf: 2 -465.7622 -465.7621 -465.7621 0.00051 -2.6537
3486
scf: 3 -465.7622 -465.7622 -465.7622 0.00016 -2.6571
3487
scf: 4 -465.7622 -465.7622 -465.7622 0.00006 -2.6581
3488
3489
SCF Convergence by dMax criterion
3490
max |DM_out - DM_in|: 0.00005646
3491
SCF cycle converged after 4 iterations
3492
3493
Using DM_out to compute the final energy and forces
3494
3495
siesta: E_KS(eV) = -465.7622
3496
3497
siesta: Atomic forces (eV/Ang):
3498
1 -0.238398 2.103128 -0.430963
3499
2 -0.156972 -1.044156 0.094034
3500
3 0.366546 -1.021114 0.146808
3501
----------------------------------------
3502
Tot -0.028824 0.037858 -0.190122
3503
----------------------------------------
3504
Max 2.103128
3505
Res 0.881163 sqrt( Sum f_i^2 / 3N )
3506
----------------------------------------
3507
Max 2.103128 constrained
3508
3509
Stress-tensor-Voigt (kbar): 1.25 4.93 -0.90 -0.37 -0.73 0.04
3510
(Free)E + p*V (eV/cell) -466.2118
3511
Target enthalpy (eV/cell) -465.7622
3512
3513
siesta: Stress tensor (static) (eV/Ang**3):
3514
0.000893 -0.000246 0.000122
3515
-0.000246 0.003159 -0.000368
3516
0.000122 -0.000368 -0.000345
3517
3518
siesta: Pressure (static): -1.97957940 kBar
3519
3520
siesta: Stress tensor (total) (eV/Ang**3):
3521
0.000777 -0.000228 0.000024
3522
-0.000228 0.003078 -0.000455
3523
0.000024 -0.000455 -0.000562
3524
3525
siesta: Pressure (total): -1.75875217 kBar
3526
Anneal: Kinetic Energy= 6.1530656029661944E-003
3527
Anneal: Velocity scale factor = 0.99899949949937417
3528
Anneal: Cell scale factor = 1.0000017878719678
3529
3530
siesta: Temp_ion = 323.198 K
3531
3532
====================================
3533
Begin MD step = 5
3534
====================================
3535
3536
outcoor: Atomic coordinates (Ang):
3537
0.00686185 -0.00781648 0.00848727 1 1 O
3538
0.68258945 0.72389138 0.00040083 2 2 H
3539
-0.79280744 0.57203136 -0.14275001 2 3 H
3540
3541
outcell: Unit cell vectors (Ang):
3542
8.000794 0.000000 0.000000
3543
0.000000 7.999485 0.000000
3544
0.000000 0.000000 6.400317
3545
3546
outcell: Cell vector modules (Ang) : 8.000794 7.999485 6.400317
3547
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
3548
outcell: Cell volume (Ang**3) : 409.6346
3549
New_DM. Step: 5
3550
Re-using DM from previous geometry...
3551
Extrapolating Density Matrix...
3552
New grid distribution: 1
3553
1 1: 25 1: 13 1: 5
3554
2 1: 25 1: 13 6: 10
3555
3 1: 25 1: 13 11: 15
3556
4 1: 25 1: 13 16: 20
3557
5 1: 25 14: 25 1: 5
3558
6 1: 25 14: 25 6: 10
3559
7 1: 25 14: 25 11: 15
3560
8 1: 25 14: 25 16: 20
3561
3562
InitMesh: MESH = 50 x 50 x 40 = 100000
3563
InitMesh: (bp) = 25 x 25 x 20 = 12500
3564
InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry
3565
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
3566
New grid distribution: 2
3567
1 7: 25 6: 25 1: 6
3568
2 8: 25 1: 5 1: 6
3569
3 8: 25 1: 5 7: 20
3570
4 1: 7 1: 5 7: 20
3571
5 1: 6 6: 25 1: 6
3572
6 1: 7 1: 5 1: 6
3573
7 7: 25 6: 25 7: 20
3574
8 1: 6 6: 25 7: 20
3575
New grid distribution: 3
3576
1 1: 9 7: 25 1: 7
3577
2 11: 25 1: 6 1: 12
3578
3 1: 9 7: 25 8: 20
3579
4 11: 25 1: 6 13: 20
3580
5 10: 25 7: 25 1: 13
3581
6 1: 10 1: 6 9: 20
3582
7 1: 10 1: 6 1: 8
3583
8 10: 25 7: 25 14: 20
3584
Setting up quadratic distribution...
3585
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
3586
PhiOnMesh: Number of (b)points on node 0 = 2280
3587
PhiOnMesh: nlist on node 0 = 5122
3588
3589
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
3590
scf: 1 -465.7616 -465.7651 -465.7651 0.00073 -2.6626
3591
scf: 2 -465.7616 -465.7616 -465.7616 0.00053 -2.6548
3592
scf: 3 -465.7616 -465.7616 -465.7616 0.00016 -2.6585
3593
scf: 4 -465.7616 -465.7616 -465.7616 0.00006 -2.6594
3594
3595
SCF Convergence by dMax criterion
3596
max |DM_out - DM_in|: 0.00005740
3597
SCF cycle converged after 4 iterations
3598
3599
Using DM_out to compute the final energy and forces
3600
3601
siesta: E_KS(eV) = -465.7616
3602
3603
siesta: Atomic forces (eV/Ang):
3604
1 -0.318478 2.103402 -0.453833
3605
2 -0.124268 -1.015972 0.097244
3606
3 0.412524 -1.050127 0.159466
3607
----------------------------------------
3608
Tot -0.030222 0.037303 -0.197123
3609
----------------------------------------
3610
Max 2.103402
3611
Res 0.887391 sqrt( Sum f_i^2 / 3N )
3612
----------------------------------------
3613
Max 2.103402 constrained
3614
3615
Stress-tensor-Voigt (kbar): 1.31 4.92 -0.88 -0.58 -0.79 0.09
3616
(Free)E + p*V (eV/cell) -466.2175
3617
Target enthalpy (eV/cell) -465.7616
3618
3619
siesta: Stress tensor (static) (eV/Ang**3):
3620
0.000931 -0.000367 0.000145
3621
-0.000367 0.003149 -0.000393
3622
0.000145 -0.000392 -0.000336
3623
3624
siesta: Pressure (static): -1.99969566 kBar
3625
3626
siesta: Stress tensor (total) (eV/Ang**3):
3627
0.000818 -0.000362 0.000055
3628
-0.000362 0.003068 -0.000493
3629
0.000055 -0.000493 -0.000547
3630
3631
siesta: Pressure (total): -1.78340957 kBar
3632
Anneal: Kinetic Energy= 6.0840329007475109E-003
3633
Anneal: Velocity scale factor = 0.99899949949937417
3634
Anneal: Cell scale factor = 1.0000017410872613
3635
3636
siesta: Temp_ion = 319.572 K
3637
3638
====================================
3639
Begin MD step = 6
3640
====================================
3641
3642
outcoor: Atomic coordinates (Ang):
3643
0.00719240 -0.00771089 0.00875443 1 1 O
3644
0.67933101 0.72561985 0.00072054 2 2 H
3645
-0.79495452 0.56877254 -0.14828370 2 3 H
3646
3647
outcell: Unit cell vectors (Ang):
3648
8.000773 0.000000 0.000000
3649
0.000000 7.999406 0.000000
3650
0.000000 0.000000 6.400328
3651
3652
outcell: Cell vector modules (Ang) : 8.000773 7.999406 6.400328
3653
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
3654
outcell: Cell volume (Ang**3) : 409.6302
3655
New_DM. Step: 6
3656
Re-using DM from previous geometry...
3657
Extrapolating Density Matrix...
3658
New grid distribution: 1
3659
1 1: 25 1: 13 1: 5
3660
2 1: 25 1: 13 6: 10
3661
3 1: 25 1: 13 11: 15
3662
4 1: 25 1: 13 16: 20
3663
5 1: 25 14: 25 1: 5
3664
6 1: 25 14: 25 6: 10
3665
7 1: 25 14: 25 11: 15
3666
8 1: 25 14: 25 16: 20
3667
3668
InitMesh: MESH = 50 x 50 x 40 = 100000
3669
InitMesh: (bp) = 25 x 25 x 20 = 12500
3670
InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry
3671
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
3672
New grid distribution: 2
3673
1 7: 25 6: 25 1: 6
3674
2 8: 25 1: 5 1: 6
3675
3 8: 25 1: 5 7: 20
3676
4 1: 7 1: 5 7: 20
3677
5 1: 6 6: 25 1: 6
3678
6 1: 7 1: 5 1: 6
3679
7 7: 25 6: 25 7: 20
3680
8 1: 6 6: 25 7: 20
3681
New grid distribution: 3
3682
1 1: 9 7: 25 1: 7
3683
2 11: 25 1: 6 1: 12
3684
3 1: 9 7: 25 8: 20
3685
4 11: 25 1: 6 13: 20
3686
5 10: 25 7: 25 1: 13
3687
6 1: 10 1: 6 9: 20
3688
7 1: 10 1: 6 1: 8
3689
8 10: 25 7: 25 14: 20
3690
Setting up quadratic distribution...
3691
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
3692
PhiOnMesh: Number of (b)points on node 0 = 2280
3693
PhiOnMesh: nlist on node 0 = 5114
3694
3695
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
3696
scf: 1 -465.7618 -465.7653 -465.7653 0.00071 -2.6608
3697
scf: 2 -465.7618 -465.7618 -465.7618 0.00050 -2.6537
3698
scf: 3 -465.7618 -465.7618 -465.7618 0.00015 -2.6570
3699
scf: 4 -465.7618 -465.7618 -465.7618 0.00006 -2.6579
3700
3701
SCF Convergence by dMax criterion
3702
max |DM_out - DM_in|: 0.00005523
3703
SCF cycle converged after 4 iterations
3704
3705
Using DM_out to compute the final energy and forces
3706
3707
siesta: E_KS(eV) = -465.7618
3708
3709
siesta: Atomic forces (eV/Ang):
3710
1 -0.395486 2.083519 -0.474226
3711
2 -0.084161 -0.977367 0.100168
3712
3 0.448765 -1.069764 0.170588
3713
----------------------------------------
3714
Tot -0.030882 0.036388 -0.203469
3715
----------------------------------------
3716
Max 2.083519
3717
Res 0.886290 sqrt( Sum f_i^2 / 3N )
3718
----------------------------------------
3719
Max 2.083519 constrained
3720
3721
Stress-tensor-Voigt (kbar): 1.33 4.84 -0.85 -0.79 -0.85 0.13
3722
(Free)E + p*V (eV/cell) -466.2147
3723
Target enthalpy (eV/cell) -465.7618
3724
3725
siesta: Stress tensor (static) (eV/Ang**3):
3726
0.000941 -0.000486 0.000165
3727
-0.000486 0.003103 -0.000414
3728
0.000165 -0.000413 -0.000327
3729
3730
siesta: Pressure (static): -1.98535134 kBar
3731
3732
siesta: Stress tensor (total) (eV/Ang**3):
3733
0.000831 -0.000492 0.000083
3734
-0.000492 0.003018 -0.000528
3735
0.000083 -0.000528 -0.000533
3736
3737
siesta: Pressure (total): -1.77148959 kBar
3738
Anneal: Kinetic Energy= 6.0765303448396153E-003
3739
Anneal: Velocity scale factor = 0.99899949949937417
3740
Anneal: Cell scale factor = 1.0000016940995076
3741
3742
siesta: Temp_ion = 319.178 K
3743
3744
====================================
3745
Begin MD step = 7
3746
====================================
3747
3748
outcoor: Atomic coordinates (Ang):
3749
0.00751283 -0.00755566 0.00900972 1 1 O
3750
0.67604718 0.72697453 0.00107757 2 2 H
3751
-0.79692717 0.56511497 -0.15374168 2 3 H
3752
3753
outcell: Unit cell vectors (Ang):
3754
8.000752 0.000000 0.000000
3755
0.000000 7.999329 0.000000
3756
0.000000 0.000000 6.400339
3757
3758
outcell: Cell vector modules (Ang) : 8.000752 7.999329 6.400339
3759
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
3760
outcell: Cell volume (Ang**3) : 409.6259
3761
New_DM. Step: 7
3762
Re-using DM from previous geometry...
3763
Extrapolating Density Matrix...
3764
New grid distribution: 1
3765
1 1: 25 1: 13 1: 5
3766
2 1: 25 1: 13 6: 10
3767
3 1: 25 1: 13 11: 15
3768
4 1: 25 1: 13 16: 20
3769
5 1: 25 14: 25 1: 5
3770
6 1: 25 14: 25 6: 10
3771
7 1: 25 14: 25 11: 15
3772
8 1: 25 14: 25 16: 20
3773
3774
InitMesh: MESH = 50 x 50 x 40 = 100000
3775
InitMesh: (bp) = 25 x 25 x 20 = 12500
3776
InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry
3777
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
3778
New grid distribution: 2
3779
1 7: 25 6: 25 1: 6
3780
2 8: 25 1: 5 1: 6
3781
3 8: 25 1: 5 7: 20
3782
4 1: 7 1: 5 7: 20
3783
5 1: 6 6: 25 1: 6
3784
6 1: 7 1: 5 1: 6
3785
7 7: 25 6: 25 7: 20
3786
8 1: 6 6: 25 7: 20
3787
New grid distribution: 3
3788
1 1: 9 7: 25 1: 7
3789
2 11: 25 1: 6 1: 12
3790
3 1: 9 7: 25 8: 20
3791
4 11: 25 1: 6 13: 20
3792
5 10: 25 7: 25 1: 13
3793
6 1: 10 1: 6 9: 20
3794
7 1: 10 1: 6 1: 8
3795
8 10: 25 7: 25 14: 20
3796
Setting up quadratic distribution...
3797
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
3798
PhiOnMesh: Number of (b)points on node 0 = 2280
3799
PhiOnMesh: nlist on node 0 = 5106
3800
3801
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
3802
scf: 1 -465.7629 -465.7663 -465.7663 0.00069 -2.6563
3803
scf: 2 -465.7629 -465.7629 -465.7629 0.00047 -2.6495
3804
scf: 3 -465.7629 -465.7629 -465.7629 0.00015 -2.6527
3805
scf: 4 -465.7629 -465.7629 -465.7629 0.00005 -2.6535
3806
3807
SCF Convergence by dMax criterion
3808
max |DM_out - DM_in|: 0.00005332
3809
SCF cycle converged after 4 iterations
3810
3811
Using DM_out to compute the final energy and forces
3812
3813
siesta: E_KS(eV) = -465.7629
3814
3815
siesta: Atomic forces (eV/Ang):
3816
1 -0.468469 2.043452 -0.492162
3817
2 -0.037293 -0.928729 0.102778
3818
3 0.474976 -1.080010 0.180117
3819
----------------------------------------
3820
Tot -0.030785 0.034713 -0.209267
3821
----------------------------------------
3822
Max 2.043452
3823
Res 0.877898 sqrt( Sum f_i^2 / 3N )
3824
----------------------------------------
3825
Max 2.043452 constrained
3826
3827
Stress-tensor-Voigt (kbar): 1.31 4.69 -0.83 -0.99 -0.90 0.17
3828
(Free)E + p*V (eV/cell) -466.2034
3829
Target enthalpy (eV/cell) -465.7629
3830
3831
siesta: Stress tensor (static) (eV/Ang**3):
3832
0.000921 -0.000600 0.000183
3833
-0.000600 0.003023 -0.000431
3834
0.000183 -0.000431 -0.000318
3835
3836
siesta: Pressure (static): -1.93655790 kBar
3837
3838
siesta: Stress tensor (total) (eV/Ang**3):
3839
0.000815 -0.000617 0.000109
3840
-0.000617 0.002929 -0.000559
3841
0.000109 -0.000559 -0.000518
3842
3843
siesta: Pressure (total): -1.72295770 kBar
3844
Anneal: Kinetic Energy= 6.1293896947627506E-003
3845
Anneal: Velocity scale factor = 0.99899949949937417
3846
Anneal: Cell scale factor = 1.0000016462329038
3847
3848
siesta: Temp_ion = 321.955 K
3849
3850
====================================
3851
Begin MD step = 8
3852
====================================
3853
3854
outcoor: Atomic coordinates (Ang):
3855
0.00782140 -0.00735186 0.00925272 1 1 O
3856
0.67275583 0.72797471 0.00147284 2 2 H
3857
-0.79871589 0.56105564 -0.15912048 2 3 H
3858
3859
outcell: Unit cell vectors (Ang):
3860
8.000731 0.000000 0.000000
3861
0.000000 7.999255 0.000000
3862
0.000000 0.000000 6.400350
3863
3864
outcell: Cell vector modules (Ang) : 8.000731 7.999255 6.400350
3865
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
3866
outcell: Cell volume (Ang**3) : 409.6216
3867
New_DM. Step: 8
3868
Re-using DM from previous geometry...
3869
Extrapolating Density Matrix...
3870
New grid distribution: 1
3871
1 1: 25 1: 13 1: 5
3872
2 1: 25 1: 13 6: 10
3873
3 1: 25 1: 13 11: 15
3874
4 1: 25 1: 13 16: 20
3875
5 1: 25 14: 25 1: 5
3876
6 1: 25 14: 25 6: 10
3877
7 1: 25 14: 25 11: 15
3878
8 1: 25 14: 25 16: 20
3879
3880
InitMesh: MESH = 50 x 50 x 40 = 100000
3881
InitMesh: (bp) = 25 x 25 x 20 = 12500
3882
InitMesh: Mesh cutoff (required, used) = 100.000 107.940 Ry
3883
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
3884
New grid distribution: 2
3885
1 7: 25 6: 25 1: 6
3886
2 8: 25 1: 5 1: 6
3887
3 8: 25 1: 5 7: 20
3888
4 1: 7 1: 5 7: 20
3889
5 1: 6 6: 25 1: 6
3890
6 1: 7 1: 5 1: 6
3891
7 7: 25 6: 25 7: 20
3892
8 1: 6 6: 25 7: 20
3893
New grid distribution: 3
3894
1 1: 9 7: 25 1: 7
3895
2 11: 25 1: 6 1: 12
3896
3 1: 9 7: 25 8: 20
3897
4 11: 25 1: 6 13: 20
3898
5 10: 25 7: 25 1: 13
3899
6 1: 10 1: 6 9: 20
3900
7 1: 10 1: 6 1: 8
3901
8 10: 25 7: 25 14: 20
3902
Setting up quadratic distribution...
3903
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
3904
PhiOnMesh: Number of (b)points on node 0 = 2280
3905
PhiOnMesh: nlist on node 0 = 5091
3906
3907
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
3908
scf: 1 -465.7647 -465.7681 -465.7681 0.00068 -2.6489
3909
scf: 2 -465.7647 -465.7647 -465.7647 0.00045 -2.6423
3910
scf: 3 -465.7647 -465.7647 -465.7647 0.00014 -2.6454
3911
scf: 4 -465.7647 -465.7647 -465.7647 0.00005 -2.6462
3912
3913
SCF Convergence by dMax criterion
3914
max |DM_out - DM_in|: 0.00005234
3915
SCF cycle converged after 4 iterations
3916
3917
Using DM_out to compute the final energy and forces
3918
3919
siesta: E_KS(eV) = -465.7647
3920
3921
siesta: Atomic forces (eV/Ang):
3922
1 -0.537759 1.984427 -0.507556
3923
2 0.016065 -0.870479 0.105066
3924
3 0.490293 -1.080957 0.187649
3925
----------------------------------------
3926
Tot -0.031401 0.032991 -0.214840
3927
----------------------------------------
3928
Max 1.984427
3929
Res 0.862673 sqrt( Sum f_i^2 / 3N )
3930
----------------------------------------
3931
Max 1.984427 constrained
3932
3933
Stress-tensor-Voigt (kbar): 1.23 4.49 -0.81 -1.18 -0.94 0.21
3934
(Free)E + p*V (eV/cell) -466.1835
3935
Target enthalpy (eV/cell) -465.7647
3936
3937
siesta: Stress tensor (static) (eV/Ang**3):
3938
0.000870 -0.000710 0.000196
3939
-0.000710 0.002910 -0.000444
3940
0.000196 -0.000444 -0.000310
3941
3942
siesta: Pressure (static): -1.85331167 kBar
3943
3944
siesta: Stress tensor (total) (eV/Ang**3):
3945
0.000769 -0.000738 0.000131
3946
-0.000737 0.002803 -0.000585
3947
0.000131 -0.000585 -0.000505
3948
3949
siesta: Pressure (total): -1.63785126 kBar
3950
Anneal: Kinetic Energy= 6.2390747139077756E-003
3951
Anneal: Velocity scale factor = 0.99899949949937417
3952
Anneal: Cell scale factor = 1.0000016019910907
3953
3954
siesta: Temp_ion = 327.716 K
3955
3956
====================================
3957
Begin MD step = 9
3958
====================================
3959
3960
outcoor: Atomic coordinates (Ang):
3961
0.00811650 -0.00710100 0.00948309 1 1 O
3962
0.66947727 0.72864327 0.00190714 2 2 H
3963
-0.80031532 0.55659507 -0.16441742 2 3 H
3964
3965
outcell: Unit cell vectors (Ang):
3966
8.000711 0.000000 0.000000
3967
0.000000 7.999183 0.000000
3968
0.000000 0.000000 6.400360
3969
3970
outcell: Cell vector modules (Ang) : 8.000711 7.999183 6.400360
3971
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
3972
outcell: Cell volume (Ang**3) : 409.6176
3973
New_DM. Step: 9
3974
Re-using DM from previous geometry...
3975
Extrapolating Density Matrix...
3976
New grid distribution: 1
3977
1 1: 25 1: 13 1: 5
3978
2 1: 25 1: 13 6: 10
3979
3 1: 25 1: 13 11: 15
3980
4 1: 25 1: 13 16: 20
3981
5 1: 25 14: 25 1: 5
3982
6 1: 25 14: 25 6: 10
3983
7 1: 25 14: 25 11: 15
3984
8 1: 25 14: 25 16: 20
3985
3986
InitMesh: MESH = 50 x 50 x 40 = 100000
3987
InitMesh: (bp) = 25 x 25 x 20 = 12500
3988
InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry
3989
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
3990
New grid distribution: 2
3991
1 7: 25 6: 25 1: 6
3992
2 8: 25 1: 5 1: 6
3993
3 8: 25 1: 5 7: 20
3994
4 1: 7 1: 5 7: 20
3995
5 1: 6 6: 25 1: 6
3996
6 1: 7 1: 5 1: 6
3997
7 7: 25 6: 25 7: 20
3998
8 1: 6 6: 25 7: 20
3999
New grid distribution: 3
4000
1 1: 9 7: 25 1: 7
4001
2 11: 25 1: 6 1: 12
4002
3 1: 9 7: 25 8: 20
4003
4 11: 25 1: 6 13: 20
4004
5 10: 25 7: 25 1: 13
4005
6 1: 10 1: 6 9: 20
4006
7 1: 10 1: 6 1: 8
4007
8 10: 25 7: 25 14: 20
4008
Setting up quadratic distribution...
4009
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
4010
PhiOnMesh: Number of (b)points on node 0 = 2280
4011
PhiOnMesh: nlist on node 0 = 5102
4012
4013
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
4014
scf: 1 -465.7672 -465.7705 -465.7705 0.00066 -2.6388
4015
scf: 2 -465.7672 -465.7672 -465.7672 0.00044 -2.6323
4016
scf: 3 -465.7672 -465.7672 -465.7672 0.00014 -2.6353
4017
scf: 4 -465.7672 -465.7672 -465.7672 0.00005 -2.6361
4018
4019
SCF Convergence by dMax criterion
4020
max |DM_out - DM_in|: 0.00005156
4021
SCF cycle converged after 4 iterations
4022
4023
Using DM_out to compute the final energy and forces
4024
4025
siesta: E_KS(eV) = -465.7672
4026
4027
siesta: Atomic forces (eV/Ang):
4028
1 -0.602335 1.906527 -0.519776
4029
2 0.075281 -0.803154 0.107077
4030
3 0.495008 -1.072666 0.193034
4031
----------------------------------------
4032
Tot -0.032045 0.030706 -0.219665
4033
----------------------------------------
4034
Max 1.906527
4035
Res 0.840827 sqrt( Sum f_i^2 / 3N )
4036
----------------------------------------
4037
Max 1.906527 constrained
4038
4039
Stress-tensor-Voigt (kbar): 1.11 4.23 -0.79 -1.36 -0.97 0.24
4040
(Free)E + p*V (eV/cell) -466.1553
4041
Target enthalpy (eV/cell) -465.7672
4042
4043
siesta: Stress tensor (static) (eV/Ang**3):
4044
0.000789 -0.000815 0.000205
4045
-0.000815 0.002766 -0.000454
4046
0.000205 -0.000454 -0.000303
4047
4048
siesta: Pressure (static): -1.73698759 kBar
4049
4050
siesta: Stress tensor (total) (eV/Ang**3):
4051
0.000693 -0.000851 0.000149
4052
-0.000850 0.002641 -0.000606
4053
0.000149 -0.000606 -0.000492
4054
4055
siesta: Pressure (total): -1.51766948 kBar
4056
Anneal: Kinetic Energy= 6.3998504456826552E-003
4057
Anneal: Velocity scale factor = 0.99899949949937417
4058
Anneal: Cell scale factor = 1.0000015609601385
4059
4060
siesta: Temp_ion = 336.161 K
4061
4062
====================================
4063
Begin MD step = 10
4064
====================================
4065
4066
outcoor: Atomic coordinates (Ang):
4067
0.00839659 -0.00680504 0.00970056 1 1 O
4068
0.66623397 0.72900646 0.00238115 2 2 H
4069
-0.80172413 0.55173726 -0.16963061 2 3 H
4070
4071
outcell: Unit cell vectors (Ang):
4072
8.000693 0.000000 0.000000
4073
0.000000 7.999116 0.000000
4074
0.000000 0.000000 6.400370
4075
4076
outcell: Cell vector modules (Ang) : 8.000693 7.999116 6.400370
4077
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
4078
outcell: Cell volume (Ang**3) : 409.6139
4079
New_DM. Step: 10
4080
Re-using DM from previous geometry...
4081
Extrapolating Density Matrix...
4082
New grid distribution: 1
4083
1 1: 25 1: 13 1: 5
4084
2 1: 25 1: 13 6: 10
4085
3 1: 25 1: 13 11: 15
4086
4 1: 25 1: 13 16: 20
4087
5 1: 25 14: 25 1: 5
4088
6 1: 25 14: 25 6: 10
4089
7 1: 25 14: 25 11: 15
4090
8 1: 25 14: 25 16: 20
4091
4092
InitMesh: MESH = 50 x 50 x 40 = 100000
4093
InitMesh: (bp) = 25 x 25 x 20 = 12500
4094
InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry
4095
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
4096
New grid distribution: 2
4097
1 7: 25 6: 25 1: 6
4098
2 8: 25 1: 5 1: 6
4099
3 8: 25 1: 5 7: 20
4100
4 1: 7 1: 5 7: 20
4101
5 1: 6 6: 25 1: 6
4102
6 1: 7 1: 5 1: 6
4103
7 7: 25 6: 25 7: 20
4104
8 1: 6 6: 25 7: 20
4105
New grid distribution: 3
4106
1 1: 9 7: 25 1: 7
4107
2 11: 25 1: 6 1: 12
4108
3 1: 9 7: 25 8: 20
4109
4 11: 25 1: 6 13: 20
4110
5 10: 25 7: 25 1: 13
4111
6 1: 10 1: 6 9: 20
4112
7 1: 10 1: 6 1: 8
4113
8 10: 25 7: 25 14: 20
4114
Setting up quadratic distribution...
4115
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
4116
PhiOnMesh: Number of (b)points on node 0 = 2280
4117
PhiOnMesh: nlist on node 0 = 5084
4118
4119
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
4120
scf: 1 -465.7704 -465.7735 -465.7735 0.00063 -2.6259
4121
scf: 2 -465.7704 -465.7704 -465.7704 0.00042 -2.6197
4122
scf: 3 -465.7704 -465.7704 -465.7704 0.00013 -2.6226
4123
scf: 4 -465.7704 -465.7704 -465.7704 0.00005 -2.6233
4124
4125
SCF Convergence by dMax criterion
4126
max |DM_out - DM_in|: 0.00005020
4127
SCF cycle converged after 4 iterations
4128
4129
Using DM_out to compute the final energy and forces
4130
4131
siesta: E_KS(eV) = -465.7704
4132
4133
siesta: Atomic forces (eV/Ang):
4134
1 -0.661119 1.811731 -0.528471
4135
2 0.139701 -0.727434 0.108787
4136
3 0.489095 -1.055301 0.196091
4137
----------------------------------------
4138
Tot -0.032322 0.028996 -0.223592
4139
----------------------------------------
4140
Max 1.811731
4141
Res 0.813126 sqrt( Sum f_i^2 / 3N )
4142
----------------------------------------
4143
Max 1.811731 constrained
4144
4145
Stress-tensor-Voigt (kbar): 0.94 3.92 -0.77 -1.53 -1.00 0.26
4146
(Free)E + p*V (eV/cell) -466.1193
4147
Target enthalpy (eV/cell) -465.7704
4148
4149
siesta: Stress tensor (static) (eV/Ang**3):
4150
0.000679 -0.000914 0.000210
4151
-0.000914 0.002595 -0.000458
4152
0.000210 -0.000458 -0.000297
4153
4154
siesta: Pressure (static): -1.58954506 kBar
4155
4156
siesta: Stress tensor (total) (eV/Ang**3):
4157
0.000588 -0.000956 0.000163
4158
-0.000956 0.002447 -0.000622
4159
0.000163 -0.000622 -0.000480
4160
4161
siesta: Pressure (total): -1.36457335 kBar
4162
Anneal: Kinetic Energy= 6.6040545557938882E-003
4163
Anneal: Velocity scale factor = 0.99899949949937417
4164
Anneal: Cell scale factor = 1.0000015219456448
4165
4166
siesta: Temp_ion = 346.887 K
4167
4168
====================================
4169
Begin MD step = 11
4170
====================================
4171
4172
outcoor: Atomic coordinates (Ang):
4173
0.00866031 -0.00646634 0.00990496 1 1 O
4174
0.66305034 0.72909369 0.00289545 2 2 H
4175
-0.80294502 0.54648965 -0.17475906 2 3 H
4176
4177
outcell: Unit cell vectors (Ang):
4178
8.000678 0.000000 0.000000
4179
0.000000 7.999054 0.000000
4180
0.000000 0.000000 6.400380
4181
4182
outcell: Cell vector modules (Ang) : 8.000678 7.999054 6.400380
4183
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
4184
outcell: Cell volume (Ang**3) : 409.6106
4185
New_DM. Step: 11
4186
Re-using DM from previous geometry...
4187
Extrapolating Density Matrix...
4188
New grid distribution: 1
4189
1 1: 25 1: 13 1: 5
4190
2 1: 25 1: 13 6: 10
4191
3 1: 25 1: 13 11: 15
4192
4 1: 25 1: 13 16: 20
4193
5 1: 25 14: 25 1: 5
4194
6 1: 25 14: 25 6: 10
4195
7 1: 25 14: 25 11: 15
4196
8 1: 25 14: 25 16: 20
4197
4198
InitMesh: MESH = 50 x 50 x 40 = 100000
4199
InitMesh: (bp) = 25 x 25 x 20 = 12500
4200
InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry
4201
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
4202
New grid distribution: 2
4203
1 7: 25 6: 25 1: 6
4204
2 8: 25 1: 5 1: 6
4205
3 8: 25 1: 5 7: 20
4206
4 1: 7 1: 5 7: 20
4207
5 1: 6 6: 25 1: 6
4208
6 1: 7 1: 5 1: 6
4209
7 7: 25 6: 25 7: 20
4210
8 1: 6 6: 25 7: 20
4211
New grid distribution: 3
4212
1 1: 10 7: 25 1: 7
4213
2 11: 25 1: 6 1: 12
4214
3 1: 10 7: 25 8: 20
4215
4 11: 25 1: 6 13: 20
4216
5 11: 25 7: 25 1: 13
4217
6 1: 10 1: 6 9: 20
4218
7 1: 10 1: 6 1: 8
4219
8 11: 25 7: 25 14: 20
4220
Setting up quadratic distribution...
4221
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
4222
PhiOnMesh: Number of (b)points on node 0 = 2280
4223
PhiOnMesh: nlist on node 0 = 5093
4224
4225
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
4226
scf: 1 -465.7740 -465.7769 -465.7769 0.00059 -2.6104
4227
scf: 2 -465.7740 -465.7740 -465.7740 0.00040 -2.6046
4228
scf: 3 -465.7740 -465.7740 -465.7740 0.00013 -2.6073
4229
scf: 4 -465.7740 -465.7740 -465.7740 0.00005 -2.6080
4230
4231
SCF Convergence by dMax criterion
4232
max |DM_out - DM_in|: 0.00004813
4233
SCF cycle converged after 4 iterations
4234
4235
Using DM_out to compute the final energy and forces
4236
4237
siesta: E_KS(eV) = -465.7740
4238
4239
siesta: Atomic forces (eV/Ang):
4240
1 -0.713674 1.699055 -0.534000
4241
2 0.208223 -0.644251 0.110182
4242
3 0.472557 -1.029043 0.196613
4243
----------------------------------------
4244
Tot -0.032894 0.025761 -0.227205
4245
----------------------------------------
4246
Max 1.699055
4247
Res 0.779795 sqrt( Sum f_i^2 / 3N )
4248
----------------------------------------
4249
Max 1.699055 constrained
4250
4251
Stress-tensor-Voigt (kbar): 0.73 3.56 -0.75 -1.69 -1.01 0.27
4252
(Free)E + p*V (eV/cell) -466.0752
4253
Target enthalpy (eV/cell) -465.7740
4254
4255
siesta: Stress tensor (static) (eV/Ang**3):
4256
0.000541 -0.001007 0.000210
4257
-0.001007 0.002393 -0.000458
4258
0.000210 -0.000458 -0.000292
4259
4260
siesta: Pressure (static): -1.41046411 kBar
4261
4262
siesta: Stress tensor (total) (eV/Ang**3):
4263
0.000456 -0.001054 0.000171
4264
-0.001053 0.002219 -0.000632
4265
0.000171 -0.000632 -0.000469
4266
4267
siesta: Pressure (total): -1.17831224 kBar
4268
Anneal: Kinetic Energy= 6.8425578148084715E-003
4269
Anneal: Velocity scale factor = 0.99899949949937417
4270
Anneal: Cell scale factor = 1.0000014879166796
4271
4272
siesta: Temp_ion = 359.415 K
4273
4274
====================================
4275
Begin MD step = 12
4276
====================================
4277
4278
outcoor: Atomic coordinates (Ang):
4279
0.00890643 -0.00608768 0.01009618 1 1 O
4280
0.65995228 0.72893710 0.00345047 2 2 H
4281
-0.80398470 0.54086301 -0.17980275 2 3 H
4282
4283
outcell: Unit cell vectors (Ang):
4284
8.000666 0.000000 0.000000
4285
0.000000 7.998998 0.000000
4286
0.000000 0.000000 6.400389
4287
4288
outcell: Cell vector modules (Ang) : 8.000666 7.998998 6.400389
4289
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
4290
outcell: Cell volume (Ang**3) : 409.6077
4291
New_DM. Step: 12
4292
Re-using DM from previous geometry...
4293
Extrapolating Density Matrix...
4294
New grid distribution: 1
4295
1 1: 25 1: 13 1: 5
4296
2 1: 25 1: 13 6: 10
4297
3 1: 25 1: 13 11: 15
4298
4 1: 25 1: 13 16: 20
4299
5 1: 25 14: 25 1: 5
4300
6 1: 25 14: 25 6: 10
4301
7 1: 25 14: 25 11: 15
4302
8 1: 25 14: 25 16: 20
4303
4304
InitMesh: MESH = 50 x 50 x 40 = 100000
4305
InitMesh: (bp) = 25 x 25 x 20 = 12500
4306
InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry
4307
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
4308
New grid distribution: 2
4309
1 7: 25 6: 25 1: 6
4310
2 8: 25 1: 5 1: 6
4311
3 8: 25 1: 5 7: 20
4312
4 1: 7 1: 5 7: 20
4313
5 1: 6 6: 25 1: 6
4314
6 1: 7 1: 5 1: 6
4315
7 7: 25 6: 25 7: 20
4316
8 1: 6 6: 25 7: 20
4317
New grid distribution: 3
4318
1 1: 10 7: 25 1: 7
4319
2 11: 25 1: 6 1: 12
4320
3 1: 10 7: 25 8: 20
4321
4 11: 25 1: 6 13: 20
4322
5 11: 25 7: 25 1: 13
4323
6 1: 10 1: 6 9: 20
4324
7 1: 10 1: 6 1: 8
4325
8 11: 25 7: 25 14: 20
4326
Setting up quadratic distribution...
4327
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
4328
PhiOnMesh: Number of (b)points on node 0 = 2280
4329
PhiOnMesh: nlist on node 0 = 5092
4330
4331
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
4332
scf: 1 -465.7780 -465.7805 -465.7805 0.00054 -2.5925
4333
scf: 2 -465.7780 -465.7780 -465.7780 0.00036 -2.5871
4334
scf: 3 -465.7780 -465.7780 -465.7780 0.00012 -2.5896
4335
scf: 4 -465.7780 -465.7780 -465.7780 0.00005 -2.5902
4336
4337
SCF Convergence by dMax criterion
4338
max |DM_out - DM_in|: 0.00004559
4339
SCF cycle converged after 4 iterations
4340
4341
Using DM_out to compute the final energy and forces
4342
4343
siesta: E_KS(eV) = -465.7780
4344
4345
siesta: Atomic forces (eV/Ang):
4346
1 -0.758491 1.570481 -0.535586
4347
2 0.279482 -0.554746 0.111278
4348
3 0.445566 -0.994286 0.194405
4349
----------------------------------------
4350
Tot -0.033443 0.021449 -0.229904
4351
----------------------------------------
4352
Max 1.570481
4353
Res 0.741750 sqrt( Sum f_i^2 / 3N )
4354
----------------------------------------
4355
Max 1.570481 constrained
4356
4357
Stress-tensor-Voigt (kbar): 0.48 3.14 -0.74 -1.82 -1.02 0.28
4358
(Free)E + p*V (eV/cell) -466.0242
4359
Target enthalpy (eV/cell) -465.7780
4360
4361
siesta: Stress tensor (static) (eV/Ang**3):
4362
0.000378 -0.001090 0.000204
4363
-0.001089 0.002164 -0.000452
4364
0.000204 -0.000452 -0.000289
4365
4366
siesta: Pressure (static): -1.20361234 kBar
4367
4368
siesta: Stress tensor (total) (eV/Ang**3):
4369
0.000300 -0.001139 0.000173
4370
-0.001138 0.001963 -0.000636
4371
0.000173 -0.000636 -0.000460
4372
4373
siesta: Pressure (total): -0.96307468 kBar
4374
Anneal: Kinetic Energy= 7.1053351201230287E-003
4375
Anneal: Velocity scale factor = 0.99899949949937417
4376
Anneal: Cell scale factor = 1.0000014583932220
4377
4378
siesta: Temp_ion = 373.217 K
4379
4380
====================================
4381
Begin MD step = 13
4382
====================================
4383
4384
outcoor: Atomic coordinates (Ang):
4385
0.00913392 -0.00567222 0.01027420 1 1 O
4386
0.65696668 0.72857118 0.00404656 2 2 H
4387
-0.80485384 0.53487133 -0.18476267 2 3 H
4388
4389
outcell: Unit cell vectors (Ang):
4390
8.000658 0.000000 0.000000
4391
0.000000 7.998949 0.000000
4392
0.000000 0.000000 6.400399
4393
4394
outcell: Cell vector modules (Ang) : 8.000658 7.998949 6.400399
4395
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
4396
outcell: Cell volume (Ang**3) : 409.6054
4397
New_DM. Step: 13
4398
Re-using DM from previous geometry...
4399
Extrapolating Density Matrix...
4400
New grid distribution: 1
4401
1 1: 25 1: 13 1: 5
4402
2 1: 25 1: 13 6: 10
4403
3 1: 25 1: 13 11: 15
4404
4 1: 25 1: 13 16: 20
4405
5 1: 25 14: 25 1: 5
4406
6 1: 25 14: 25 6: 10
4407
7 1: 25 14: 25 11: 15
4408
8 1: 25 14: 25 16: 20
4409
4410
InitMesh: MESH = 50 x 50 x 40 = 100000
4411
InitMesh: (bp) = 25 x 25 x 20 = 12500
4412
InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry
4413
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
4414
New grid distribution: 2
4415
1 7: 25 6: 25 1: 6
4416
2 8: 25 1: 5 1: 6
4417
3 8: 25 1: 5 7: 20
4418
4 1: 7 1: 5 7: 20
4419
5 1: 6 6: 25 1: 6
4420
6 1: 7 1: 5 1: 6
4421
7 7: 25 6: 25 7: 20
4422
8 1: 6 6: 25 7: 20
4423
New grid distribution: 3
4424
1 1: 10 7: 25 1: 7
4425
2 11: 25 1: 6 1: 12
4426
3 1: 10 7: 25 8: 20
4427
4 11: 25 1: 6 13: 20
4428
5 11: 25 7: 25 1: 13
4429
6 1: 10 1: 6 9: 20
4430
7 1: 10 1: 6 1: 8
4431
8 11: 25 7: 25 14: 20
4432
Setting up quadratic distribution...
4433
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
4434
PhiOnMesh: Number of (b)points on node 0 = 2280
4435
PhiOnMesh: nlist on node 0 = 5092
4436
4437
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
4438
scf: 1 -465.7821 -465.7844 -465.7844 0.00048 -2.5722
4439
scf: 2 -465.7821 -465.7821 -465.7821 0.00033 -2.5674
4440
scf: 3 -465.7821 -465.7821 -465.7821 0.00011 -2.5696
4441
scf: 4 -465.7821 -465.7821 -465.7821 0.00004 -2.5702
4442
4443
SCF Convergence by dMax criterion
4444
max |DM_out - DM_in|: 0.00004249
4445
SCF cycle converged after 4 iterations
4446
4447
Using DM_out to compute the final energy and forces
4448
4449
siesta: E_KS(eV) = -465.7821
4450
4451
siesta: Atomic forces (eV/Ang):
4452
1 -0.795456 1.429061 -0.533483
4453
2 0.352376 -0.460175 0.112012
4454
3 0.408668 -0.951346 0.189398
4455
----------------------------------------
4456
Tot -0.034411 0.017540 -0.232072
4457
----------------------------------------
4458
Max 1.429061
4459
Res 0.700475 sqrt( Sum f_i^2 / 3N )
4460
----------------------------------------
4461
Max 1.429061 constrained
4462
4463
Stress-tensor-Voigt (kbar): 0.20 2.70 -0.72 -1.94 -1.02 0.27
4464
(Free)E + p*V (eV/cell) -465.9678
4465
Target enthalpy (eV/cell) -465.7821
4466
4467
siesta: Stress tensor (static) (eV/Ang**3):
4468
0.000195 -0.001164 0.000194
4469
-0.001163 0.001919 -0.000442
4470
0.000194 -0.000443 -0.000287
4471
4472
siesta: Pressure (static): -0.97611959 kBar
4473
4474
siesta: Stress tensor (total) (eV/Ang**3):
4475
0.000125 -0.001214 0.000170
4476
-0.001213 0.001688 -0.000634
4477
0.000170 -0.000634 -0.000452
4478
4479
siesta: Pressure (total): -0.72634299 kBar
4480
Anneal: Kinetic Energy= 7.3819981371840444E-003
4481
Anneal: Velocity scale factor = 0.99899949949937417
4482
Anneal: Cell scale factor = 1.0000014355569262
4483
4484
siesta: Temp_ion = 387.749 K
4485
4486
====================================
4487
Begin MD step = 14
4488
====================================
4489
4490
outcoor: Atomic coordinates (Ang):
4491
0.00934192 -0.00522340 0.01043910 1 1 O
4492
0.65412096 0.72803224 0.00468391 2 2 H
4493
-0.80556680 0.52853163 -0.18964091 2 3 H
4494
4495
outcell: Unit cell vectors (Ang):
4496
8.000655 0.000000 0.000000
4497
0.000000 7.998906 0.000000
4498
0.000000 0.000000 6.400408
4499
4500
outcell: Cell vector modules (Ang) : 8.000655 7.998906 6.400408
4501
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
4502
outcell: Cell volume (Ang**3) : 409.6036
4503
New_DM. Step: 14
4504
Re-using DM from previous geometry...
4505
Extrapolating Density Matrix...
4506
New grid distribution: 1
4507
1 1: 25 1: 13 1: 5
4508
2 1: 25 1: 13 6: 10
4509
3 1: 25 1: 13 11: 15
4510
4 1: 25 1: 13 16: 20
4511
5 1: 25 14: 25 1: 5
4512
6 1: 25 14: 25 6: 10
4513
7 1: 25 14: 25 11: 15
4514
8 1: 25 14: 25 16: 20
4515
4516
InitMesh: MESH = 50 x 50 x 40 = 100000
4517
InitMesh: (bp) = 25 x 25 x 20 = 12500
4518
InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry
4519
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
4520
New grid distribution: 2
4521
1 7: 25 6: 25 1: 6
4522
2 8: 25 1: 5 1: 6
4523
3 8: 25 1: 5 7: 20
4524
4 1: 7 1: 5 7: 20
4525
5 1: 6 6: 25 1: 6
4526
6 1: 7 1: 5 1: 6
4527
7 7: 25 6: 25 7: 20
4528
8 1: 6 6: 25 7: 20
4529
New grid distribution: 3
4530
1 1: 10 7: 25 1: 7
4531
2 12: 25 1: 6 1: 12
4532
3 1: 10 7: 25 8: 20
4533
4 12: 25 1: 6 13: 20
4534
5 11: 25 7: 25 1: 13
4535
6 1: 11 1: 6 9: 20
4536
7 1: 11 1: 6 1: 8
4537
8 11: 25 7: 25 14: 20
4538
Setting up quadratic distribution...
4539
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
4540
PhiOnMesh: Number of (b)points on node 0 = 2280
4541
PhiOnMesh: nlist on node 0 = 5087
4542
4543
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
4544
scf: 1 -465.7863 -465.7882 -465.7882 0.00042 -2.5499
4545
scf: 2 -465.7863 -465.7863 -465.7863 0.00029 -2.5456
4546
scf: 3 -465.7863 -465.7863 -465.7863 0.00010 -2.5475
4547
4548
SCF Convergence by dMax criterion
4549
max |DM_out - DM_in|: 0.00009655
4550
SCF cycle converged after 3 iterations
4551
4552
Using DM_out to compute the final energy and forces
4553
4554
siesta: E_KS(eV) = -465.7863
4555
4556
siesta: Atomic forces (eV/Ang):
4557
1 -0.823198 1.276773 -0.527674
4558
2 0.425363 -0.362545 0.112432
4559
3 0.362165 -0.900896 0.181335
4560
----------------------------------------
4561
Tot -0.035671 0.013332 -0.233907
4562
----------------------------------------
4563
Max 1.276773
4564
Res 0.657176 sqrt( Sum f_i^2 / 3N )
4565
----------------------------------------
4566
Max 1.276773 constrained
4567
4568
Stress-tensor-Voigt (kbar): -0.11 2.24 -0.72 -2.04 -1.00 0.26
4569
(Free)E + p*V (eV/cell) -465.9062
4570
Target enthalpy (eV/cell) -465.7863
4571
4572
siesta: Stress tensor (static) (eV/Ang**3):
4573
-0.000008 -0.001226 0.000177
4574
-0.001225 0.001659 -0.000428
4575
0.000176 -0.000428 -0.000287
4576
4577
siesta: Pressure (static): -0.72834446 kBar
4578
4579
siesta: Stress tensor (total) (eV/Ang**3):
4580
-0.000071 -0.001275 0.000159
4581
-0.001274 0.001396 -0.000627
4582
0.000159 -0.000627 -0.000447
4583
4584
siesta: Pressure (total): -0.46884097 kBar
4585
Anneal: Kinetic Energy= 7.6624283422974167E-003
4586
Anneal: Velocity scale factor = 0.99899949949937417
4587
Anneal: Cell scale factor = 1.0000014208583483
4588
4589
siesta: Temp_ion = 402.479 K
4590
4591
====================================
4592
Begin MD step = 15
4593
====================================
4594
4595
outcoor: Atomic coordinates (Ang):
4596
0.00952982 -0.00474496 0.01059104 1 1 O
4597
0.65144256 0.72735765 0.00536259 2 2 H
4598
-0.80614158 0.52186373 -0.19444066 2 3 H
4599
4600
outcell: Unit cell vectors (Ang):
4601
8.000656 0.000000 0.000000
4602
0.000000 7.998871 0.000000
4603
0.000000 0.000000 6.400417
4604
4605
outcell: Cell vector modules (Ang) : 8.000656 7.998871 6.400417
4606
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
4607
outcell: Cell volume (Ang**3) : 409.6025
4608
New_DM. Step: 15
4609
Re-using DM from previous geometry...
4610
Extrapolating Density Matrix...
4611
New grid distribution: 1
4612
1 1: 25 1: 13 1: 5
4613
2 1: 25 1: 13 6: 10
4614
3 1: 25 1: 13 11: 15
4615
4 1: 25 1: 13 16: 20
4616
5 1: 25 14: 25 1: 5
4617
6 1: 25 14: 25 6: 10
4618
7 1: 25 14: 25 11: 15
4619
8 1: 25 14: 25 16: 20
4620
4621
InitMesh: MESH = 50 x 50 x 40 = 100000
4622
InitMesh: (bp) = 25 x 25 x 20 = 12500
4623
InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry
4624
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
4625
New grid distribution: 2
4626
1 7: 25 6: 25 1: 6
4627
2 8: 25 1: 5 1: 6
4628
3 8: 25 1: 5 7: 20
4629
4 1: 7 1: 5 7: 20
4630
5 1: 6 6: 25 1: 6
4631
6 1: 7 1: 5 1: 6
4632
7 7: 25 6: 25 7: 20
4633
8 1: 6 6: 25 7: 20
4634
New grid distribution: 3
4635
1 1: 10 7: 25 1: 7
4636
2 1: 14 1: 6 1: 8
4637
3 1: 10 7: 25 8: 20
4638
4 1: 14 1: 6 9: 20
4639
5 11: 25 7: 25 1: 13
4640
6 15: 25 1: 6 1: 12
4641
7 15: 25 1: 6 13: 20
4642
8 11: 25 7: 25 14: 20
4643
Setting up quadratic distribution...
4644
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
4645
PhiOnMesh: Number of (b)points on node 0 = 2280
4646
PhiOnMesh: nlist on node 0 = 5092
4647
4648
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
4649
scf: 1 -465.7905 -465.7920 -465.7920 0.00054 -2.5275
4650
scf: 2 -465.7905 -465.7905 -465.7905 0.00059 -2.5182
4651
scf: 3 -465.7905 -465.7905 -465.7905 0.00018 -2.5225
4652
scf: 4 -465.7905 -465.7905 -465.7905 0.00006 -2.5237
4653
4654
SCF Convergence by dMax criterion
4655
max |DM_out - DM_in|: 0.00006223
4656
SCF cycle converged after 4 iterations
4657
4658
Using DM_out to compute the final energy and forces
4659
4660
siesta: E_KS(eV) = -465.7905
4661
4662
siesta: Atomic forces (eV/Ang):
4663
1 -0.841041 1.113896 -0.517882
4664
2 0.497923 -0.261615 0.112458
4665
3 0.306224 -0.842945 0.169983
4666
----------------------------------------
4667
Tot -0.036894 0.009336 -0.235441
4668
----------------------------------------
4669
Max 1.113896
4670
Res 0.612695 sqrt( Sum f_i^2 / 3N )
4671
----------------------------------------
4672
Max 1.113896 constrained
4673
4674
Stress-tensor-Voigt (kbar): -0.45 1.75 -0.71 -2.12 -0.98 0.23
4675
(Free)E + p*V (eV/cell) -465.8402
4676
Target enthalpy (eV/cell) -465.7905
4677
4678
siesta: Stress tensor (static) (eV/Ang**3):
4679
-0.000229 -0.001277 0.000153
4680
-0.001276 0.001386 -0.000408
4681
0.000153 -0.000408 -0.000289
4682
4683
siesta: Pressure (static): -0.46389170 kBar
4684
4685
siesta: Stress tensor (total) (eV/Ang**3):
4686
-0.000284 -0.001324 0.000141
4687
-0.001323 0.001092 -0.000614
4688
0.000141 -0.000614 -0.000444
4689
4690
siesta: Pressure (total): -0.19452916 kBar
4691
Anneal: Kinetic Energy= 7.9371089444018710E-003
4692
Anneal: Velocity scale factor = 0.99899949949937417
4693
Anneal: Cell scale factor = 1.0000014117809461
4694
4695
siesta: Temp_ion = 416.907 K
4696
4697
====================================
4698
Begin MD step = 16
4699
====================================
4700
4701
outcoor: Atomic coordinates (Ang):
4702
0.00969724 -0.00424082 0.01073029 1 1 O
4703
0.64895867 0.72658597 0.00608254 2 2 H
4704
-0.80659971 0.51489027 -0.19916641 2 3 H
4705
4706
outcell: Unit cell vectors (Ang):
4707
8.000663 0.000000 0.000000
4708
0.000000 7.998844 0.000000
4709
0.000000 0.000000 6.400426
4710
4711
outcell: Cell vector modules (Ang) : 8.000663 7.998844 6.400426
4712
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
4713
outcell: Cell volume (Ang**3) : 409.6020
4714
New_DM. Step: 16
4715
Re-using DM from previous geometry...
4716
Extrapolating Density Matrix...
4717
New grid distribution: 1
4718
1 1: 25 1: 13 1: 5
4719
2 1: 25 1: 13 6: 10
4720
3 1: 25 1: 13 11: 15
4721
4 1: 25 1: 13 16: 20
4722
5 1: 25 14: 25 1: 5
4723
6 1: 25 14: 25 6: 10
4724
7 1: 25 14: 25 11: 15
4725
8 1: 25 14: 25 16: 20
4726
4727
InitMesh: MESH = 50 x 50 x 40 = 100000
4728
InitMesh: (bp) = 25 x 25 x 20 = 12500
4729
InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry
4730
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
4731
New grid distribution: 2
4732
1 7: 25 6: 25 1: 6
4733
2 8: 25 1: 5 1: 6
4734
3 8: 25 1: 5 7: 20
4735
4 1: 7 1: 5 7: 20
4736
5 1: 6 6: 25 1: 6
4737
6 1: 7 1: 5 1: 6
4738
7 7: 25 6: 25 7: 20
4739
8 1: 6 6: 25 7: 20
4740
New grid distribution: 3
4741
1 1: 10 7: 25 1: 7
4742
2 12: 25 1: 6 1: 12
4743
3 1: 10 7: 25 8: 20
4744
4 12: 25 1: 6 13: 20
4745
5 11: 25 7: 25 1: 13
4746
6 1: 11 1: 6 9: 20
4747
7 1: 11 1: 6 1: 8
4748
8 11: 25 7: 25 14: 20
4749
Setting up quadratic distribution...
4750
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
4751
PhiOnMesh: Number of (b)points on node 0 = 2280
4752
PhiOnMesh: nlist on node 0 = 5079
4753
4754
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
4755
scf: 1 -465.7945 -465.7956 -465.7956 0.00029 -2.4996
4756
scf: 2 -465.7945 -465.7945 -465.7945 0.00022 -2.4963
4757
scf: 3 -465.7945 -465.7945 -465.7945 0.00008 -2.4977
4758
4759
SCF Convergence by dMax criterion
4760
max |DM_out - DM_in|: 0.00007566
4761
SCF cycle converged after 3 iterations
4762
4763
Using DM_out to compute the final energy and forces
4764
4765
siesta: E_KS(eV) = -465.7945
4766
4767
siesta: Atomic forces (eV/Ang):
4768
1 -0.847715 0.944783 -0.504358
4769
2 0.567444 -0.160878 0.112118
4770
3 0.242334 -0.778580 0.155421
4771
----------------------------------------
4772
Tot -0.037937 0.005325 -0.236820
4773
----------------------------------------
4774
Max 0.944783
4775
Res 0.569124 sqrt( Sum f_i^2 / 3N )
4776
----------------------------------------
4777
Max 0.944783 constrained
4778
4779
Stress-tensor-Voigt (kbar): -0.81 1.26 -0.71 -2.17 -0.96 0.19
4780
(Free)E + p*V (eV/cell) -465.7717
4781
Target enthalpy (eV/cell) -465.7945
4782
4783
siesta: Stress tensor (static) (eV/Ang**3):
4784
-0.000460 -0.001313 0.000124
4785
-0.001312 0.001109 -0.000385
4786
0.000123 -0.000385 -0.000293
4787
4788
siesta: Pressure (static): -0.18994431 kBar
4789
4790
siesta: Stress tensor (total) (eV/Ang**3):
4791
-0.000507 -0.001356 0.000117
4792
-0.001355 0.000784 -0.000596
4793
0.000117 -0.000597 -0.000443
4794
4795
siesta: Pressure (total): 0.08907483 kBar
4796
Anneal: Kinetic Energy= 8.1977232872285834E-003
4797
Anneal: Velocity scale factor = 0.99899949949937417
4798
Anneal: Cell scale factor = 1.0000014108147688
4799
4800
siesta: Temp_ion = 430.597 K
4801
4802
====================================
4803
Begin MD step = 17
4804
====================================
4805
4806
outcoor: Atomic coordinates (Ang):
4807
0.00984404 -0.00371510 0.01085720 1 1 O
4808
0.64669526 0.72575558 0.00684354 2 2 H
4809
-0.80696566 0.50763623 -0.20382381 2 3 H
4810
4811
outcell: Unit cell vectors (Ang):
4812
8.000676 0.000000 0.000000
4813
0.000000 7.998825 0.000000
4814
0.000000 0.000000 6.400435
4815
4816
outcell: Cell vector modules (Ang) : 8.000676 7.998825 6.400435
4817
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
4818
outcell: Cell volume (Ang**3) : 409.6023
4819
New_DM. Step: 17
4820
Re-using DM from previous geometry...
4821
Extrapolating Density Matrix...
4822
New grid distribution: 1
4823
1 1: 25 1: 13 1: 5
4824
2 1: 25 1: 13 6: 10
4825
3 1: 25 1: 13 11: 15
4826
4 1: 25 1: 13 16: 20
4827
5 1: 25 14: 25 1: 5
4828
6 1: 25 14: 25 6: 10
4829
7 1: 25 14: 25 11: 15
4830
8 1: 25 14: 25 16: 20
4831
4832
InitMesh: MESH = 50 x 50 x 40 = 100000
4833
InitMesh: (bp) = 25 x 25 x 20 = 12500
4834
InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry
4835
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
4836
New grid distribution: 2
4837
1 7: 25 6: 25 1: 6
4838
2 8: 25 1: 5 1: 6
4839
3 8: 25 1: 5 7: 20
4840
4 1: 7 1: 5 7: 20
4841
5 1: 6 6: 25 1: 6
4842
6 1: 7 1: 5 1: 6
4843
7 7: 25 6: 25 7: 20
4844
8 1: 6 6: 25 7: 20
4845
New grid distribution: 3
4846
1 1: 10 7: 25 1: 7
4847
2 12: 25 1: 6 1: 12
4848
3 1: 10 7: 25 8: 20
4849
4 12: 25 1: 6 13: 20
4850
5 11: 25 7: 25 1: 13
4851
6 1: 11 1: 6 9: 20
4852
7 1: 11 1: 6 1: 8
4853
8 11: 25 7: 25 14: 20
4854
Setting up quadratic distribution...
4855
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
4856
PhiOnMesh: Number of (b)points on node 0 = 2280
4857
PhiOnMesh: nlist on node 0 = 5082
4858
4859
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
4860
scf: 1 -465.7982 -465.7989 -465.7989 0.00030 -2.4728
4861
scf: 2 -465.7982 -465.7982 -465.7982 0.00032 -2.4678
4862
scf: 3 -465.7982 -465.7982 -465.7982 0.00010 -2.4700
4863
scf: 4 -465.7982 -465.7982 -465.7982 0.00004 -2.4706
4864
4865
SCF Convergence by dMax criterion
4866
max |DM_out - DM_in|: 0.00003930
4867
SCF cycle converged after 4 iterations
4868
4869
Using DM_out to compute the final energy and forces
4870
4871
siesta: E_KS(eV) = -465.7982
4872
4873
siesta: Atomic forces (eV/Ang):
4874
1 -0.842899 0.770578 -0.486768
4875
2 0.632884 -0.060911 0.111250
4876
3 0.170862 -0.708599 0.137465
4877
----------------------------------------
4878
Tot -0.039154 0.001068 -0.238054
4879
----------------------------------------
4880
Max 0.842899
4881
Res 0.527893 sqrt( Sum f_i^2 / 3N )
4882
----------------------------------------
4883
Max 0.842899 constrained
4884
4885
Stress-tensor-Voigt (kbar): -1.19 0.76 -0.71 -2.20 -0.92 0.14
4886
(Free)E + p*V (eV/cell) -465.7010
4887
Target enthalpy (eV/cell) -465.7982
4888
4889
siesta: Stress tensor (static) (eV/Ang**3):
4890
-0.000700 -0.001335 0.000088
4891
-0.001334 0.000828 -0.000357
4892
0.000088 -0.000357 -0.000299
4893
4894
siesta: Pressure (static): 0.09188173 kBar
4895
4896
siesta: Stress tensor (total) (eV/Ang**3):
4897
-0.000740 -0.001374 0.000085
4898
-0.001373 0.000473 -0.000573
4899
0.000085 -0.000573 -0.000445
4900
4901
siesta: Pressure (total): 0.38006258 kBar
4902
Anneal: Kinetic Energy= 8.4378024397100248E-003
4903
Anneal: Velocity scale factor = 0.99899949949937417
4904
Anneal: Cell scale factor = 1.0000014178811880
4905
4906
siesta: Temp_ion = 443.207 K
4907
4908
====================================
4909
Begin MD step = 18
4910
====================================
4911
4912
outcoor: Atomic coordinates (Ang):
4913
0.00997039 -0.00317201 0.01097221 1 1 O
4914
0.64467672 0.72490448 0.00764519 2 2 H
4915
-0.80726673 0.50012869 -0.20841981 2 3 H
4916
4917
outcell: Unit cell vectors (Ang):
4918
8.000695 0.000000 0.000000
4919
0.000000 7.998813 0.000000
4920
0.000000 0.000000 6.400444
4921
4922
outcell: Cell vector modules (Ang) : 8.000695 7.998813 6.400444
4923
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
4924
outcell: Cell volume (Ang**3) : 409.6032
4925
New_DM. Step: 18
4926
Re-using DM from previous geometry...
4927
Extrapolating Density Matrix...
4928
New grid distribution: 1
4929
1 1: 25 1: 13 1: 5
4930
2 1: 25 1: 13 6: 10
4931
3 1: 25 1: 13 11: 15
4932
4 1: 25 1: 13 16: 20
4933
5 1: 25 14: 25 1: 5
4934
6 1: 25 14: 25 6: 10
4935
7 1: 25 14: 25 11: 15
4936
8 1: 25 14: 25 16: 20
4937
4938
InitMesh: MESH = 50 x 50 x 40 = 100000
4939
InitMesh: (bp) = 25 x 25 x 20 = 12500
4940
InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry
4941
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
4942
New grid distribution: 2
4943
1 7: 25 6: 25 1: 6
4944
2 8: 25 1: 5 1: 6
4945
3 8: 25 1: 5 7: 20
4946
4 1: 7 1: 5 8: 20
4947
5 1: 6 6: 25 1: 6
4948
6 1: 7 1: 5 1: 7
4949
7 7: 25 6: 25 7: 20
4950
8 1: 6 6: 25 7: 20
4951
New grid distribution: 3
4952
1 1: 10 7: 25 1: 7
4953
2 1: 15 1: 6 1: 8
4954
3 1: 10 7: 25 8: 20
4955
4 1: 15 1: 6 9: 20
4956
5 11: 25 7: 25 1: 13
4957
6 16: 25 1: 6 1: 12
4958
7 16: 25 1: 6 13: 20
4959
8 11: 25 7: 25 14: 20
4960
Setting up quadratic distribution...
4961
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
4962
PhiOnMesh: Number of (b)points on node 0 = 2280
4963
PhiOnMesh: nlist on node 0 = 5079
4964
4965
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
4966
scf: 1 -465.8016 -465.8018 -465.8018 0.00020 -2.4426
4967
scf: 2 -465.8016 -465.8016 -465.8016 0.00007 -2.4417
4968
4969
SCF Convergence by dMax criterion
4970
max |DM_out - DM_in|: 0.00006671
4971
SCF cycle converged after 2 iterations
4972
4973
Using DM_out to compute the final energy and forces
4974
4975
siesta: E_KS(eV) = -465.8016
4976
4977
siesta: Atomic forces (eV/Ang):
4978
1 -0.824884 0.596884 -0.465469
4979
2 0.691799 0.034558 0.110047
4980
3 0.093861 -0.634013 0.116395
4981
----------------------------------------
4982
Tot -0.039224 -0.002571 -0.239027
4983
----------------------------------------
4984
Max 0.824884
4985
Res 0.490984 sqrt( Sum f_i^2 / 3N )
4986
----------------------------------------
4987
Max 0.824884 constrained
4988
4989
Stress-tensor-Voigt (kbar): -1.56 0.28 -0.72 -2.20 -0.87 0.08
4990
(Free)E + p*V (eV/cell) -465.6312
4991
Target enthalpy (eV/cell) -465.8016
4992
4993
siesta: Stress tensor (static) (eV/Ang**3):
4994
-0.000941 -0.001338 0.000048
4995
-0.001337 0.000556 -0.000324
4996
0.000048 -0.000324 -0.000307
4997
4998
siesta: Pressure (static): 0.36972160 kBar
4999
5000
siesta: Stress tensor (total) (eV/Ang**3):
5001
-0.000973 -0.001373 0.000048
5002
-0.001371 0.000174 -0.000544
5003
0.000047 -0.000545 -0.000449
5004
5005
siesta: Pressure (total): 0.66634180 kBar
5006
Anneal: Kinetic Energy= 8.6529494013853868E-003
5007
Anneal: Velocity scale factor = 0.99899949949937417
5008
Anneal: Cell scale factor = 1.0000014327273843
5009
5010
siesta: Temp_ion = 454.508 K
5011
5012
====================================
5013
Begin MD step = 19
5014
====================================
5015
5016
outcoor: Atomic coordinates (Ang):
5017
0.01007676 -0.00261572 0.01107586 1 1 O
5018
0.64292487 0.72406887 0.00848694 2 2 H
5019
-0.80753223 0.49239637 -0.21296251 2 3 H
5020
5021
outcell: Unit cell vectors (Ang):
5022
8.000720 0.000000 0.000000
5023
0.000000 7.998810 0.000000
5024
0.000000 0.000000 6.400453
5025
5026
outcell: Cell vector modules (Ang) : 8.000720 7.998810 6.400453
5027
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
5028
outcell: Cell volume (Ang**3) : 409.6049
5029
New_DM. Step: 19
5030
Re-using DM from previous geometry...
5031
Extrapolating Density Matrix...
5032
New grid distribution: 1
5033
1 1: 25 1: 13 1: 5
5034
2 1: 25 1: 13 6: 10
5035
3 1: 25 1: 13 11: 15
5036
4 1: 25 1: 13 16: 20
5037
5 1: 25 14: 25 1: 5
5038
6 1: 25 14: 25 6: 10
5039
7 1: 25 14: 25 11: 15
5040
8 1: 25 14: 25 16: 20
5041
5042
InitMesh: MESH = 50 x 50 x 40 = 100000
5043
InitMesh: (bp) = 25 x 25 x 20 = 12500
5044
InitMesh: Mesh cutoff (required, used) = 100.000 107.940 Ry
5045
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
5046
New grid distribution: 2
5047
1 7: 25 6: 25 1: 6
5048
2 8: 25 1: 5 1: 6
5049
3 8: 25 1: 5 7: 20
5050
4 1: 7 1: 5 8: 20
5051
5 1: 6 6: 25 1: 6
5052
6 1: 7 1: 5 1: 7
5053
7 7: 25 6: 25 7: 20
5054
8 1: 6 6: 25 7: 20
5055
New grid distribution: 3
5056
1 1: 10 7: 25 1: 7
5057
2 1: 15 1: 6 1: 8
5058
3 1: 10 7: 25 8: 20
5059
4 1: 15 1: 6 9: 20
5060
5 11: 25 7: 25 1: 13
5061
6 16: 25 1: 6 1: 12
5062
7 16: 25 1: 6 13: 20
5063
8 11: 25 7: 25 14: 20
5064
Setting up quadratic distribution...
5065
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
5066
PhiOnMesh: Number of (b)points on node 0 = 2280
5067
PhiOnMesh: nlist on node 0 = 5058
5068
5069
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
5070
scf: 1 -465.8046 -465.8043 -465.8043 0.00023 -2.4136
5071
scf: 2 -465.8046 -465.8046 -465.8046 0.00021 -2.4102
5072
scf: 3 -465.8046 -465.8046 -465.8046 0.00007 -2.4116
5073
5074
SCF Convergence by dMax criterion
5075
max |DM_out - DM_in|: 0.00007360
5076
SCF cycle converged after 3 iterations
5077
5078
Using DM_out to compute the final energy and forces
5079
5080
siesta: E_KS(eV) = -465.8046
5081
5082
siesta: Atomic forces (eV/Ang):
5083
1 -0.794824 0.423346 -0.440813
5084
2 0.743152 0.125148 0.108215
5085
3 0.012359 -0.556771 0.092473
5086
----------------------------------------
5087
Tot -0.039313 -0.008278 -0.240125
5088
----------------------------------------
5089
Max 0.794824
5090
Res 0.459907 sqrt( Sum f_i^2 / 3N )
5091
----------------------------------------
5092
Max 0.794824 constrained
5093
5094
Stress-tensor-Voigt (kbar): -1.93 -0.19 -0.73 -2.17 -0.82 0.01
5095
(Free)E + p*V (eV/cell) -465.5615
5096
Target enthalpy (eV/cell) -465.8046
5097
5098
siesta: Stress tensor (static) (eV/Ang**3):
5099
-0.001182 -0.001326 0.000003
5100
-0.001324 0.000288 -0.000288
5101
0.000003 -0.000289 -0.000317
5102
5103
siesta: Pressure (static): 0.64672910 kBar
5104
5105
siesta: Stress tensor (total) (eV/Ang**3):
5106
-0.001207 -0.001356 0.000004
5107
-0.001354 -0.000118 -0.000513
5108
0.000003 -0.000513 -0.000456
5109
5110
siesta: Pressure (total): 0.95091166 kBar
5111
Anneal: Kinetic Energy= 8.8411438693161374E-003
5112
Anneal: Velocity scale factor = 0.99899949949937417
5113
Anneal: Cell scale factor = 1.0000014561915478
5114
5115
siesta: Temp_ion = 464.393 K
5116
5117
====================================
5118
Begin MD step = 20
5119
====================================
5120
5121
outcoor: Atomic coordinates (Ang):
5122
0.01016392 -0.00205043 0.01116875 1 1 O
5123
0.64145864 0.72328303 0.00936801 2 2 H
5124
-0.80779313 0.48446897 -0.21746110 2 3 H
5125
5126
outcell: Unit cell vectors (Ang):
5127
8.000750 0.000000 0.000000
5128
0.000000 7.998813 0.000000
5129
0.000000 0.000000 6.400463
5130
5131
outcell: Cell vector modules (Ang) : 8.000750 7.998813 6.400463
5132
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
5133
outcell: Cell volume (Ang**3) : 409.6073
5134
New_DM. Step: 20
5135
Re-using DM from previous geometry...
5136
Extrapolating Density Matrix...
5137
New grid distribution: 1
5138
1 1: 25 1: 13 1: 5
5139
2 1: 25 1: 13 6: 10
5140
3 1: 25 1: 13 11: 15
5141
4 1: 25 1: 13 16: 20
5142
5 1: 25 14: 25 1: 5
5143
6 1: 25 14: 25 6: 10
5144
7 1: 25 14: 25 11: 15
5145
8 1: 25 14: 25 16: 20
5146
5147
InitMesh: MESH = 50 x 50 x 40 = 100000
5148
InitMesh: (bp) = 25 x 25 x 20 = 12500
5149
InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry
5150
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
5151
New grid distribution: 2
5152
1 7: 25 6: 25 1: 6
5153
2 8: 25 1: 5 1: 6
5154
3 8: 25 1: 5 7: 20
5155
4 1: 7 1: 5 8: 20
5156
5 1: 6 6: 25 1: 6
5157
6 1: 7 1: 5 1: 7
5158
7 7: 25 6: 25 7: 20
5159
8 1: 6 6: 25 7: 20
5160
New grid distribution: 3
5161
1 1: 10 7: 25 1: 7
5162
2 1: 15 1: 6 1: 8
5163
3 1: 10 7: 25 8: 20
5164
4 1: 15 1: 6 9: 20
5165
5 11: 25 7: 25 1: 13
5166
6 16: 25 1: 6 1: 12
5167
7 16: 25 1: 6 13: 20
5168
8 11: 25 7: 25 14: 20
5169
Setting up quadratic distribution...
5170
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
5171
PhiOnMesh: Number of (b)points on node 0 = 2280
5172
PhiOnMesh: nlist on node 0 = 5063
5173
5174
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
5175
scf: 1 -465.8073 -465.8065 -465.8065 0.00024 -2.3829
5176
scf: 2 -465.8073 -465.8073 -465.8073 0.00025 -2.3789
5177
scf: 3 -465.8073 -465.8073 -465.8073 0.00008 -2.3807
5178
5179
SCF Convergence by dMax criterion
5180
max |DM_out - DM_in|: 0.00007982
5181
SCF cycle converged after 3 iterations
5182
5183
Using DM_out to compute the final energy and forces
5184
5185
siesta: E_KS(eV) = -465.8073
5186
5187
siesta: Atomic forces (eV/Ang):
5188
1 -0.753138 0.253953 -0.413214
5189
2 0.785156 0.208730 0.105790
5190
3 -0.071939 -0.477640 0.066165
5191
----------------------------------------
5192
Tot -0.039922 -0.014957 -0.241259
5193
----------------------------------------
5194
Max 0.785156
5195
Res 0.436065 sqrt( Sum f_i^2 / 3N )
5196
----------------------------------------
5197
Max 0.785156 constrained
5198
5199
Stress-tensor-Voigt (kbar): -2.29 -0.63 -0.75 -2.12 -0.77 -0.07
5200
(Free)E + p*V (eV/cell) -465.4945
5201
Target enthalpy (eV/cell) -465.8073
5202
5203
siesta: Stress tensor (static) (eV/Ang**3):
5204
-0.001412 -0.001298 -0.000045
5205
-0.001297 0.000033 -0.000251
5206
-0.000045 -0.000252 -0.000329
5207
5208
siesta: Pressure (static): 0.91245036 kBar
5209
5210
siesta: Stress tensor (total) (eV/Ang**3):
5211
-0.001430 -0.001325 -0.000045
5212
-0.001324 -0.000395 -0.000478
5213
-0.000045 -0.000479 -0.000465
5214
5215
siesta: Pressure (total): 1.22324725 kBar
5216
Anneal: Kinetic Energy= 9.0024966334559045E-003
5217
Anneal: Velocity scale factor = 0.99899949949937417
5218
Anneal: Cell scale factor = 1.0000014875465804
5219
5220
siesta: Temp_ion = 472.868 K
5221
5222
siesta: Program's energy decomposition (eV):
5223
siesta: Ebs = -103.712476
5224
siesta: Eions = 815.854478
5225
siesta: Ena = 175.041975
5226
siesta: Ekin = 352.157775
5227
siesta: Enl = -62.193631
5228
siesta: DEna = -2.793434
5229
siesta: DUscf = 0.740408
5230
siesta: DUext = 0.000000
5231
siesta: Exc = -112.905876
5232
siesta: eta*DQ = 0.000000
5233
siesta: Emadel = 0.000000
5234
siesta: Emeta = 0.000000
5235
siesta: Emolmec = 0.000000
5236
siesta: Ekinion = 0.122241
5237
siesta: Eharris = -465.685021
5238
siesta: Etot = -465.685021
5239
siesta: FreeEng = -465.685021
5240
5241
siesta: Final energy (eV):
5242
siesta: Band Struct. = -103.712476
5243
siesta: Kinetic = 352.157775
5244
siesta: Hartree = 415.181185
5245
siesta: Ext. field = 0.000000
5246
siesta: Exch.-corr. = -112.905876
5247
siesta: Ion-electron = -1138.317625
5248
siesta: Ion-ion = 18.077280
5249
siesta: Ekinion = 0.122241
5250
siesta: Total = -465.685021
5251
5252
siesta: Atomic forces (eV/Ang):
5253
siesta: 1 -0.753138 0.253953 -0.413214
5254
siesta: 2 0.785156 0.208730 0.105790
5255
siesta: 3 -0.071939 -0.477640 0.066165
5256
siesta: ----------------------------------------
5257
siesta: Tot -0.039922 -0.014957 -0.241259
5258
5259
siesta: Stress tensor (static) (eV/Ang**3):
5260
siesta: -0.001412 -0.001298 -0.000045
5261
siesta: -0.001297 0.000033 -0.000251
5262
siesta: -0.000045 -0.000252 -0.000329
5263
5264
siesta: Cell volume = 409.607259 Ang**3
5265
5266
siesta: Pressure (static):
5267
siesta: Solid Molecule Units
5268
siesta: 0.00000620 0.00000227 Ry/Bohr**3
5269
siesta: 0.00056950 0.00020880 eV/Ang**3
5270
siesta: 0.91245036 0.33454065 kBar
5271
(Free)E+ p_basis*V_orbitals = -465.222095
5272
(Free)Eharris+ p_basis*V_orbitals = -465.222095
5273
5274
siesta: Electric dipole (a.u.) = -0.085975 0.558888 -0.107360
5275
siesta: Electric dipole (Debye) = -0.218526 1.420553 -0.272882
5276
>> End of run: 10-JUN-2018 20:55:11
5277
Job completed
5278
Siesta Version : siesta-4.0--578
5279
Architecture : x86_64-linux-n-62-25-35
5280
Compiler version: GNU Fortran (GCC) 7.3.0
5281
Compiler flags : mpif90 -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizationns -funroll-loops -fprefetch-loop-arrays -fno-second-underscore
5282
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
5283
PARALLEL version
5284
NetCDF support
5285
5286
* Running on 8 nodes in parallel
5287
>> Start of run: 10-JUN-2018 20:55:11
5288
5289
***********************
5290
* WELCOME TO SIESTA *
5291
***********************
5292
5293
reinit: Reading from standard input
5294
************************** Dump of input data file ****************************
5295
SystemName Water molecule -- md anneal
5296
SystemLabel h2o
5297
NumberOfAtoms 3
5298
NumberOfSpecies 2
5299
MeshCutoff 100 Ry
5300
%block ChemicalSpeciesLabel
5301
1 8 O # Species index, atomic number, species label
5302
2 1 H
5303
%endblock ChemicalSpeciesLabel
5304
LatticeConstant 8.0 Ang
5305
%block LatticeVectors
5306
1.0 0.0 0.0
5307
0.0 1.0 0.0
5308
0.0 0.0 0.8
5309
%endblock LatticeVectors
5310
AtomicCoordinatesFormat Ang
5311
%block AtomicCoordinatesAndAtomicSpecies
5312
0.000 0.000 0.000 1
5313
0.757 0.586 0.000 2
5314
-0.757 0.586 0.000 2
5315
%endblock AtomicCoordinatesAndAtomicSpecies
5316
Solution.Method diagon
5317
MeshCutoff 100 Ry
5318
WriteCoorStep .true.
5319
WriteForces .true.
5320
WriteMDHistory .true.
5321
MD.UseSaveXV T
5322
MD.TypeOfRun Anneal
5323
MD.InitialTemperature 600 K
5324
MD.TargetTemperature 0 K
5325
MD.Initial.Time.Step 1
5326
MD.Final.Time.Step 20
5327
MD.Length.Time.Step 0.2 fs
5328
************************** End of input data file *****************************
5329
5330
reinit: -----------------------------------------------------------------------
5331
reinit: System Name: Water molecule -- md anneal
5332
reinit: -----------------------------------------------------------------------
5333
reinit: System Label: h2o
5334
reinit: -----------------------------------------------------------------------
5335
5336
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
5337
Species number: 1 Label: O Atomic number: 8
5338
Species number: 2 Label: H Atomic number: 1
5339
Ground state valence configuration: 2s02 2p04
5340
Reading pseudopotential information in formatted form from O.psf
5341
5342
Valence configuration for pseudopotential generation:
5343
2s( 2.00) rc: 1.14
5344
2p( 4.00) rc: 1.14
5345
3d( 0.00) rc: 1.14
5346
4f( 0.00) rc: 1.14
5347
Ground state valence configuration: 1s01
5348
Reading pseudopotential information in formatted form from H.psf
5349
5350
Valence configuration for pseudopotential generation:
5351
1s( 1.00) rc: 1.25
5352
2p( 0.00) rc: 1.25
5353
3d( 0.00) rc: 1.25
5354
4f( 0.00) rc: 1.25
5355
For O, standard SIESTA heuristics set lmxkb to 3
5356
(one more than the basis l, including polarization orbitals).
5357
Use PS.lmax or PS.KBprojectors blocks to override.
5358
For H, standard SIESTA heuristics set lmxkb to 2
5359
(one more than the basis l, including polarization orbitals).
5360
Use PS.lmax or PS.KBprojectors blocks to override.
5361
5362
<basis_specs>
5363
===============================================================================
5364
O Z= 8 Mass= 16.000 Charge= 0.17977+309
5365
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
5366
L=0 Nsemic=0 Cnfigmx=2
5367
n=1 nzeta=2 polorb=0
5368
splnorm: 0.15000
5369
vcte: 0.0000
5370
rinn: 0.0000
5371
qcoe: 0.0000
5372
qyuk: 0.0000
5373
qwid: 0.10000E-01
5374
rcs: 0.0000 0.0000
5375
lambdas: 1.0000 1.0000
5376
L=1 Nsemic=0 Cnfigmx=2
5377
n=1 nzeta=2 polorb=1
5378
splnorm: 0.15000
5379
vcte: 0.0000
5380
rinn: 0.0000
5381
qcoe: 0.0000
5382
qyuk: 0.0000
5383
qwid: 0.10000E-01
5384
rcs: 0.0000 0.0000
5385
lambdas: 1.0000 1.0000
5386
-------------------------------------------------------------------------------
5387
L=0 Nkbl=1 erefs: 0.17977+309
5388
L=1 Nkbl=1 erefs: 0.17977+309
5389
L=2 Nkbl=1 erefs: 0.17977+309
5390
L=3 Nkbl=1 erefs: 0.17977+309
5391
===============================================================================
5392
</basis_specs>
5393
5394
atom: Called for O (Z = 8)
5395
5396
read_vps: Pseudopotential generation method:
5397
read_vps: ATM3 Troullier-Martins
5398
Total valence charge: 6.00000
5399
5400
xc_check: Exchange-correlation functional:
5401
xc_check: Ceperley-Alder
5402
V l=0 = -2*Zval/r beyond r= 1.1278
5403
V l=1 = -2*Zval/r beyond r= 1.1278
5404
V l=2 = -2*Zval/r beyond r= 1.1278
5405
V l=3 = -2*Zval/r beyond r= 1.1138
5406
All V_l potentials equal beyond r= 1.1278
5407
This should be close to max(r_c) in ps generation
5408
All pots = -2*Zval/r beyond r= 1.1278
5409
5410
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
5411
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
5412
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
5413
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
5414
GHOST: No ghost state for L = 0
5415
GHOST: No ghost state for L = 1
5416
GHOST: No ghost state for L = 2
5417
GHOST: No ghost state for L = 3
5418
5419
KBgen: Kleinman-Bylander projectors:
5420
l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910
5421
l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047
5422
l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484
5423
l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344
5424
5425
KBgen: Total number of Kleinman-Bylander projectors: 16
5426
atom: -------------------------------------------------------------------------
5427
5428
atom: SANKEY-TYPE ORBITALS:
5429
atom: Selected multiple-zeta basis: split
5430
5431
SPLIT: Orbitals with angular momentum L= 0
5432
5433
SPLIT: Basis orbitals for state 2s
5434
5435
SPLIT: PAO cut-off radius determined from an
5436
SPLIT: energy shift= 0.020000 Ry
5437
5438
izeta = 1
5439
lambda = 1.000000
5440
rc = 3.305093
5441
energy = -1.723766
5442
kinetic = 1.614911
5443
potential(screened) = -3.338677
5444
potential(ionic) = -11.304675
5445
5446
izeta = 2
5447
rmatch = 2.510382
5448
splitnorm = 0.150000
5449
energy = -1.471299
5450
kinetic = 2.446434
5451
potential(screened) = -3.917732
5452
potential(ionic) = -12.476133
5453
5454
SPLIT: Orbitals with angular momentum L= 1
5455
5456
SPLIT: Basis orbitals for state 2p
5457
5458
SPLIT: PAO cut-off radius determined from an
5459
SPLIT: energy shift= 0.020000 Ry
5460
5461
izeta = 1
5462
lambda = 1.000000
5463
rc = 3.937239
5464
energy = -0.658841
5465
kinetic = 5.005986
5466
potential(screened) = -5.664827
5467
potential(ionic) = -13.452360
5468
5469
izeta = 2
5470
rmatch = 2.541963
5471
splitnorm = 0.150000
5472
energy = -0.367441
5473
kinetic = 7.530509
5474
potential(screened) = -7.897949
5475
potential(ionic) = -16.611953
5476
5477
POLgen: Perturbative polarization orbital with L= 2
5478
5479
POLgen: Polarization orbital for state 2p
5480
5481
izeta = 1
5482
rc = 3.937239
5483
energy = 2.398520
5484
kinetic = 4.716729
5485
potential(screened) = -2.318209
5486
potential(ionic) = -8.603170
5487
atom: Total number of Sankey-type orbitals: 13
5488
5489
atm_pop: Valence configuration (for local Pseudopot. screening):
5490
2s( 2.00)
5491
2p( 4.00)
5492
Vna: chval, zval: 6.00000 6.00000
5493
5494
Vna: Cut-off radius for the neutral-atom potential: 3.937239
5495
5496
atom: _________________________________________________________________________
5497
5498
<basis_specs>
5499
===============================================================================
5500
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
5501
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
5502
L=0 Nsemic=0 Cnfigmx=1
5503
n=1 nzeta=2 polorb=1
5504
splnorm: 0.15000
5505
vcte: 0.0000
5506
rinn: 0.0000
5507
qcoe: 0.0000
5508
qyuk: 0.0000
5509
qwid: 0.10000E-01
5510
rcs: 0.0000 0.0000
5511
lambdas: 1.0000 1.0000
5512
-------------------------------------------------------------------------------
5513
L=0 Nkbl=1 erefs: 0.17977+309
5514
L=1 Nkbl=1 erefs: 0.17977+309
5515
L=2 Nkbl=1 erefs: 0.17977+309
5516
===============================================================================
5517
</basis_specs>
5518
5519
atom: Called for H (Z = 1)
5520
5521
read_vps: Pseudopotential generation method:
5522
read_vps: ATM3 Troullier-Martins
5523
Total valence charge: 1.00000
5524
5525
xc_check: Exchange-correlation functional:
5526
xc_check: Ceperley-Alder
5527
V l=0 = -2*Zval/r beyond r= 1.2343
5528
V l=1 = -2*Zval/r beyond r= 1.2189
5529
V l=2 = -2*Zval/r beyond r= 1.2189
5530
All V_l potentials equal beyond r= 1.2343
5531
This should be close to max(r_c) in ps generation
5532
All pots = -2*Zval/r beyond r= 1.2343
5533
5534
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
5535
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
5536
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
5537
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
5538
GHOST: No ghost state for L = 0
5539
GHOST: No ghost state for L = 1
5540
GHOST: No ghost state for L = 2
5541
5542
KBgen: Kleinman-Bylander projectors:
5543
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
5544
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
5545
l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281
5546
5547
KBgen: Total number of Kleinman-Bylander projectors: 9
5548
atom: -------------------------------------------------------------------------
5549
5550
atom: SANKEY-TYPE ORBITALS:
5551
atom: Selected multiple-zeta basis: split
5552
5553
SPLIT: Orbitals with angular momentum L= 0
5554
5555
SPLIT: Basis orbitals for state 1s
5556
5557
SPLIT: PAO cut-off radius determined from an
5558
SPLIT: energy shift= 0.020000 Ry
5559
5560
izeta = 1
5561
lambda = 1.000000
5562
rc = 4.828263
5563
energy = -0.449375
5564
kinetic = 0.929372
5565
potential(screened) = -1.378747
5566
potential(ionic) = -1.915047
5567
5568
izeta = 2
5569
rmatch = 3.854947
5570
splitnorm = 0.150000
5571
energy = -0.336153
5572
kinetic = 1.505294
5573
potential(screened) = -1.841447
5574
potential(ionic) = -2.413582
5575
5576
POLgen: Perturbative polarization orbital with L= 1
5577
5578
POLgen: Polarization orbital for state 1s
5579
5580
izeta = 1
5581
rc = 4.828263
5582
energy = 0.706972
5583
kinetic = 1.396397
5584
potential(screened) = -0.689424
5585
potential(ionic) = -1.169792
5586
atom: Total number of Sankey-type orbitals: 5
5587
5588
atm_pop: Valence configuration (for local Pseudopot. screening):
5589
1s( 1.00)
5590
Vna: chval, zval: 1.00000 1.00000
5591
5592
Vna: Cut-off radius for the neutral-atom potential: 4.828263
5593
5594
atom: _________________________________________________________________________
5595
5596
prinput: Basis input ----------------------------------------------------------
5597
5598
PAO.BasisType split
5599
5600
%block ChemicalSpeciesLabel
5601
1 8 O # Species index, atomic number, species label
5602
2 1 H # Species index, atomic number, species label
5603
%endblock ChemicalSpeciesLabel
5604
5605
%block PAO.Basis # Define Basis set
5606
O 2 # Species label, number of l-shells
5607
n=2 0 2 # n, l, Nzeta
5608
3.305 2.510
5609
1.000 1.000
5610
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
5611
3.937 2.542
5612
1.000 1.000
5613
H 1 # Species label, number of l-shells
5614
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
5615
4.828 3.855
5616
1.000 1.000
5617
%endblock PAO.Basis
5618
5619
prinput: ----------------------------------------------------------------------
5620
5621
Dumping basis to NetCDF file O.ion.nc
5622
Dumping basis to NetCDF file H.ion.nc
5623
coor: Atomic-coordinates input format = Cartesian coordinates
5624
coor: (in Angstroms)
5625
5626
ioxv: Reading coordinates and velocities from file
5627
! Info in XV file prevails over previous structure input
5628
5629
siesta: Atomic coordinates (Bohr) and species
5630
siesta: 0.01934 -0.00280 0.02126 1 1
5631
siesta: 1.20998 1.36548 0.01944 2 2
5632
siesta: -1.52705 0.90022 -0.41938 2 3
5633
5634
siesta: System type = molecule
5635
5636
initatomlists: Number of atoms, orbitals, and projectors: 3 23 34
5637
5638
siesta: ******************** Simulation parameters ****************************
5639
siesta:
5640
siesta: The following are some of the parameters of the simulation.
5641
siesta: A complete list of the parameters used, including default values,
5642
siesta: can be found in file out.fdf
5643
siesta:
5644
redata: Non-Collinear-spin run = F
5645
redata: SpinPolarized (Up/Down) run = F
5646
redata: Number of spin components = 1
5647
redata: Long output = F
5648
redata: Number of Atomic Species = 2
5649
redata: Charge density info will appear in .RHO file
5650
redata: Write Mulliken Pop. = NO
5651
redata: Matel table size (NRTAB) = 1024
5652
redata: Mesh Cutoff = 100.0000 Ry
5653
redata: Net charge of the system = 0.0000 |e|
5654
redata: Min. number of SCF Iter = 0
5655
redata: Max. number of SCF Iter = 50
5656
redata: Mix DM or H after convergence = F
5657
redata: Recompute H after scf cycle = F
5658
redata: Mixing is linear
5659
redata: Mix DM in first SCF step ? = F
5660
redata: Write Pulay info on disk? = F
5661
redata: Discard 1st Pulay DM after kick = F
5662
redata: New DM Mixing Weight = 0.2500
5663
redata: New DM Occupancy tolerance = 0.000000000001
5664
redata: No kicks to SCF
5665
redata: DM Mixing Weight for Kicks = 0.5000
5666
redata: DM Tolerance for SCF = 0.000100
5667
redata: Require (free) Energy convergence in SCF = F
5668
redata: DM (free)Energy tolerance for SCF = 0.000010 eV
5669
redata: Require Harris convergence for SCF = F
5670
redata: DM Harris energy tolerance for SCF = 0.000010 eV
5671
redata: Using Saved Data (generic) = F
5672
redata: Use continuation files for DM = F
5673
redata: Neglect nonoverlap interactions = F
5674
redata: Method of Calculation = Diagonalization
5675
redata: Divide and Conquer = T
5676
redata: Electronic Temperature = 0.0019 Ry
5677
redata: Fix the spin of the system = F
5678
redata: Dynamics option = Annealing MD run
5679
redata: Initial MD time step = 1
5680
redata: Final MD time step = 20
5681
redata: Length of MD time step = 0.2000 fs
5682
redata: Initial Temperature of MD run = 600.0000 K
5683
redata: Annealing Option = Temperature and Pressure
5684
redata: Target Temperature = 0.0000 Kelvin
5685
redata: Target Pressure = 0.0000 Ry/Bohr**3
5686
redata: Annealing Relaxation Time = 100.0000 fs
5687
redata: Approx. Bulk Modulus = 0.0068 Ry/Bohr**3
5688
redata: ***********************************************************************
5689
Total number of electrons: 8.000000
5690
Total ionic charge: 8.000000
5691
5692
* ProcessorY, Blocksize: 2 3
5693
5694
5695
* Orbital distribution balance (max,min): 3 2
5696
5697
Kpoints in: 1 . Kpoints trimmed: 1
5698
5699
siesta: k-grid: Number of k-points = 1
5700
siesta: k-grid: Cutoff (effective) = 3.200 Ang
5701
siesta: k-grid: Supercell and displacements
5702
siesta: k-grid: 1 0 0 0.000
5703
siesta: k-grid: 0 1 0 0.000
5704
siesta: k-grid: 0 0 1 0.000
5705
5706
====================================
5707
Begin MD step = 1
5708
====================================
5709
5710
outcoor: Atomic coordinates (Ang):
5711
0.01023289 -0.00148019 0.01125157 1 1 O
5712
0.64029337 0.72257851 0.01028743 2 2 H
5713
-0.80808136 0.47637682 -0.22192563 2 3 H
5714
5715
outcell: Unit cell vectors (Ang):
5716
8.000787 0.000000 0.000000
5717
0.000000 7.998824 0.000000
5718
0.000000 0.000000 6.400472
5719
5720
outcell: Cell vector modules (Ang) : 8.000787 7.998824 6.400472
5721
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
5722
outcell: Cell volume (Ang**3) : 409.6103
5723
New_DM. Step: 1
5724
Initializing Density Matrix...
5725
New grid distribution: 1
5726
1 1: 25 1: 13 1: 5
5727
2 1: 25 1: 13 6: 10
5728
3 1: 25 1: 13 11: 15
5729
4 1: 25 1: 13 16: 20
5730
5 1: 25 14: 25 1: 5
5731
6 1: 25 14: 25 6: 10
5732
7 1: 25 14: 25 11: 15
5733
8 1: 25 14: 25 16: 20
5734
5735
InitMesh: MESH = 50 x 50 x 40 = 100000
5736
InitMesh: (bp) = 25 x 25 x 20 = 12500
5737
InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry
5738
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
5739
New grid distribution: 2
5740
1 7: 25 6: 25 1: 6
5741
2 8: 25 1: 5 1: 6
5742
3 8: 25 1: 5 7: 20
5743
4 1: 7 1: 5 8: 20
5744
5 1: 6 6: 25 1: 6
5745
6 1: 7 1: 5 1: 7
5746
7 7: 25 6: 25 7: 20
5747
8 1: 6 6: 25 7: 20
5748
New grid distribution: 3
5749
1 1: 10 7: 25 1: 7
5750
2 1: 15 1: 6 1: 8
5751
3 1: 10 7: 25 8: 20
5752
4 1: 15 1: 6 9: 20
5753
5 11: 25 7: 25 1: 13
5754
6 16: 25 1: 6 1: 12
5755
7 16: 25 1: 6 13: 20
5756
8 11: 25 7: 25 14: 20
5757
Setting up quadratic distribution...
5758
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
5759
PhiOnMesh: Number of (b)points on node 0 = 2280
5760
PhiOnMesh: nlist on node 0 = 5055
5761
5762
stepf: Fermi-Dirac step function
5763
5764
siesta: Program's energy decomposition (eV):
5765
siesta: Ebs = -123.140461
5766
siesta: Eions = 815.854478
5767
siesta: Ena = 175.059831
5768
siesta: Ekin = 341.667406
5769
siesta: Enl = -52.677030
5770
siesta: DEna = -0.000003
5771
siesta: DUscf = 0.000000
5772
siesta: DUext = 0.000000
5773
siesta: Exc = -109.786815
5774
siesta: eta*DQ = 0.000000
5775
siesta: Emadel = 0.000000
5776
siesta: Emeta = 0.000000
5777
siesta: Emolmec = 0.000000
5778
siesta: Ekinion = 0.000000
5779
siesta: Eharris = -466.509093
5780
siesta: Etot = -461.591090
5781
siesta: FreeEng = -461.591090
5782
5783
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
5784
scf: 1 -466.5091 -461.5911 -461.5911 1.40410 -4.5983
5785
timer: Routine,Calls,Time,% = IterSCF 1 0.019 1.53
5786
scf: 2 -467.2678 -465.0116 -465.0116 0.20453 -0.0443
5787
scf: 3 -465.9123 -465.3058 -465.3058 0.05470 -1.7581
5788
scf: 4 -465.8182 -465.4390 -465.4390 0.01921 -2.1997
5789
scf: 5 -465.8105 -465.5323 -465.5323 0.00997 -2.3177
5790
scf: 6 -465.8097 -465.6017 -465.6017 0.00609 -2.3476
5791
scf: 7 -465.8096 -465.6537 -465.6537 0.00411 -2.3538
5792
scf: 8 -465.8096 -465.6927 -465.6927 0.00290 -2.3539
5793
scf: 9 -465.8096 -465.7219 -465.7219 0.00209 -2.3529
5794
scf: 10 -465.8096 -465.7438 -465.7438 0.00152 -2.3520
5795
scf: 11 -465.8096 -465.7603 -465.7603 0.00112 -2.3513
5796
scf: 12 -465.8096 -465.7726 -465.7726 0.00084 -2.3509
5797
scf: 13 -465.8096 -465.7819 -465.7819 0.00063 -2.3505
5798
scf: 14 -465.8096 -465.7888 -465.7888 0.00048 -2.3503
5799
scf: 15 -465.8096 -465.7940 -465.7940 0.00036 -2.3502
5800
scf: 16 -465.8096 -465.7979 -465.7979 0.00027 -2.3501
5801
scf: 17 -465.8096 -465.8008 -465.8008 0.00021 -2.3500
5802
scf: 18 -465.8096 -465.8030 -465.8030 0.00016 -2.3500
5803
scf: 19 -465.8096 -465.8047 -465.8047 0.00012 -2.3500
5804
scf: 20 -465.8096 -465.8059 -465.8059 0.00009 -2.3499
5805
5806
SCF Convergence by dMax criterion
5807
max |DM_out - DM_in|: 0.00009257
5808
SCF cycle converged after 20 iterations
5809
5810
Using DM_out to compute the final energy and forces
5811
5812
siesta: E_KS(eV) = -465.8096
5813
5814
siesta: E_KS - E_eggbox = -465.8096
5815
5816
siesta: Atomic forces (eV/Ang):
5817
1 -0.698233 0.091551 -0.382408
5818
2 0.817204 0.284741 0.102627
5819
3 -0.158231 -0.397412 0.037679
5820
----------------------------------------
5821
Tot -0.039261 -0.021119 -0.242102
5822
----------------------------------------
5823
Max 0.817204
5824
Res 0.419785 sqrt( Sum f_i^2 / 3N )
5825
----------------------------------------
5826
Max 0.817204 constrained
5827
5828
Stress-tensor-Voigt (kbar): -2.63 -1.04 -0.76 -2.05 -0.71 -0.16
5829
(Free)E + p*V (eV/cell) -465.4313
5830
Target enthalpy (eV/cell) -465.8096
5831
5832
siesta: Stress tensor (static) (eV/Ang**3):
5833
-0.001631 -0.001252 -0.000097
5834
-0.001252 -0.000205 -0.000211
5835
-0.000097 -0.000211 -0.000342
5836
5837
siesta: Pressure (static): 1.16316436 kBar
5838
5839
siesta: Stress tensor (total) (eV/Ang**3):
5840
-0.001644 -0.001276 -0.000098
5841
-0.001276 -0.000651 -0.000441
5842
-0.000098 -0.000441 -0.000476
5843
5844
siesta: Pressure (total): 1.47963143 kBar
5845
Anneal: Kinetic Energy= 9.1388313671402679E-003
5846
Anneal: Velocity scale factor = 0.99899949949937417
5847
Anneal: Cell scale factor = 1.0000015245730696
5848
5849
siesta: Temp_ion = 480.030 K
5850
5851
====================================
5852
Begin MD step = 2
5853
====================================
5854
5855
outcoor: Atomic coordinates (Ang):
5856
0.01028502 -0.00090890 0.01132508 1 1 O
5857
0.63944059 0.72198389 0.01124390 2 2 H
5858
-0.80842955 0.46815062 -0.22636697 2 3 H
5859
5860
outcell: Unit cell vectors (Ang):
5861
8.000829 0.000000 0.000000
5862
0.000000 7.998841 0.000000
5863
0.000000 0.000000 6.400482
5864
5865
outcell: Cell vector modules (Ang) : 8.000829 7.998841 6.400482
5866
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
5867
outcell: Cell volume (Ang**3) : 409.6139
5868
New_DM. Step: 2
5869
Re-using DM from previous geometry...
5870
Re-using DM without extrapolation for lack of history
5871
New grid distribution: 1
5872
1 1: 25 1: 13 1: 5
5873
2 1: 25 1: 13 6: 10
5874
3 1: 25 1: 13 11: 15
5875
4 1: 25 1: 13 16: 20
5876
5 1: 25 14: 25 1: 5
5877
6 1: 25 14: 25 6: 10
5878
7 1: 25 14: 25 11: 15
5879
8 1: 25 14: 25 16: 20
5880
5881
InitMesh: MESH = 50 x 50 x 40 = 100000
5882
InitMesh: (bp) = 25 x 25 x 20 = 12500
5883
InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry
5884
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
5885
New grid distribution: 2
5886
1 7: 25 6: 25 1: 6
5887
2 8: 25 1: 5 1: 6
5888
3 8: 25 1: 5 7: 20
5889
4 1: 7 1: 5 8: 20
5890
5 1: 6 6: 25 1: 6
5891
6 1: 7 1: 5 1: 7
5892
7 7: 25 6: 25 7: 20
5893
8 1: 6 6: 25 7: 20
5894
New grid distribution: 3
5895
1 1: 10 7: 25 1: 7
5896
2 1: 15 1: 6 1: 8
5897
3 1: 10 7: 25 8: 20
5898
4 1: 15 1: 6 9: 20
5899
5 11: 25 7: 25 1: 13
5900
6 16: 25 1: 6 1: 12
5901
7 16: 25 1: 6 13: 20
5902
8 11: 25 7: 25 14: 20
5903
Setting up quadratic distribution...
5904
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
5905
PhiOnMesh: Number of (b)points on node 0 = 2280
5906
PhiOnMesh: nlist on node 0 = 5047
5907
5908
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
5909
scf: 1 -465.8118 -465.8300 -465.8300 0.00676 -2.3343
5910
scf: 2 -465.8118 -465.8116 -465.8116 0.00279 -2.2930
5911
scf: 3 -465.8117 -465.8116 -465.8116 0.00108 -2.3101
5912
scf: 4 -465.8117 -465.8116 -465.8116 0.00049 -2.3152
5913
scf: 5 -465.8117 -465.8116 -465.8116 0.00027 -2.3168
5914
scf: 6 -465.8117 -465.8116 -465.8116 0.00016 -2.3174
5915
scf: 7 -465.8117 -465.8116 -465.8116 0.00011 -2.3176
5916
scf: 8 -465.8117 -465.8116 -465.8116 0.00007 -2.3176
5917
5918
SCF Convergence by dMax criterion
5919
max |DM_out - DM_in|: 0.00007096
5920
SCF cycle converged after 8 iterations
5921
5922
Using DM_out to compute the final energy and forces
5923
5924
siesta: E_KS(eV) = -465.8117
5925
5926
siesta: Atomic forces (eV/Ang):
5927
1 -0.631547 -0.059950 -0.349539
5928
2 0.836139 0.348350 0.098906
5929
3 -0.243537 -0.317222 0.008154
5930
----------------------------------------
5931
Tot -0.038945 -0.028822 -0.242479
5932
----------------------------------------
5933
Max 0.836139
5934
Res 0.410269 sqrt( Sum f_i^2 / 3N )
5935
----------------------------------------
5936
Max 0.836139 constrained
5937
5938
Stress-tensor-Voigt (kbar): -2.94 -1.41 -0.79 -1.94 -0.64 -0.25
5939
(Free)E + p*V (eV/cell) -465.3739
5940
Target enthalpy (eV/cell) -465.8117
5941
5942
siesta: Stress tensor (static) (eV/Ang**3):
5943
-0.001830 -0.001187 -0.000150
5944
-0.001187 -0.000418 -0.000168
5945
-0.000150 -0.000169 -0.000358
5946
5947
siesta: Pressure (static): 1.39118954 kBar
5948
5949
siesta: Stress tensor (total) (eV/Ang**3):
5950
-0.001837 -0.001212 -0.000154
5951
-0.001211 -0.000879 -0.000401
5952
-0.000154 -0.000401 -0.000490
5953
5954
siesta: Pressure (total): 1.71244675 kBar
5955
Anneal: Kinetic Energy= 9.2534665346430296E-003
5956
Anneal: Velocity scale factor = 0.99899949949937417
5957
Anneal: Cell scale factor = 1.0000015723530540
5958
5959
siesta: Temp_ion = 486.051 K
5960
5961
====================================
5962
Begin MD step = 3
5963
====================================
5964
5965
outcoor: Atomic coordinates (Ang):
5966
0.01032195 -0.00034018 0.01139008 1 1 O
5967
0.63890679 0.72152301 0.01223594 2 2 H
5968
-0.80886986 0.45982094 -0.23079636 2 3 H
5969
5970
outcell: Unit cell vectors (Ang):
5971
8.000876 0.000000 0.000000
5972
0.000000 7.998864 0.000000
5973
0.000000 0.000000 6.400492
5974
5975
outcell: Cell vector modules (Ang) : 8.000876 7.998864 6.400492
5976
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
5977
outcell: Cell volume (Ang**3) : 409.6182
5978
New_DM. Step: 3
5979
Re-using DM from previous geometry...
5980
Extrapolating Density Matrix...
5981
Density Matrix sparsity pattern changed.
5982
New grid distribution: 1
5983
1 1: 25 1: 13 1: 5
5984
2 1: 25 1: 13 6: 10
5985
3 1: 25 1: 13 11: 15
5986
4 1: 25 1: 13 16: 20
5987
5 1: 25 14: 25 1: 5
5988
6 1: 25 14: 25 6: 10
5989
7 1: 25 14: 25 11: 15
5990
8 1: 25 14: 25 16: 20
5991
5992
InitMesh: MESH = 50 x 50 x 40 = 100000
5993
InitMesh: (bp) = 25 x 25 x 20 = 12500
5994
InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry
5995
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
5996
New grid distribution: 2
5997
1 7: 25 6: 25 1: 6
5998
2 8: 25 1: 5 1: 6
5999
3 8: 25 1: 5 7: 20
6000
4 1: 7 1: 5 8: 20
6001
5 1: 6 6: 25 1: 6
6002
6 1: 7 1: 5 1: 7
6003
7 7: 25 6: 25 7: 20
6004
8 1: 6 6: 25 7: 20
6005
New grid distribution: 3
6006
1 1: 11 7: 25 1: 7
6007
2 1: 15 1: 6 1: 8
6008
3 1: 11 7: 25 8: 20
6009
4 1: 15 1: 6 9: 20
6010
5 12: 25 7: 25 1: 14
6011
6 16: 25 1: 6 1: 12
6012
7 16: 25 1: 6 13: 20
6013
8 12: 25 7: 25 15: 20
6014
Setting up quadratic distribution...
6015
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
6016
PhiOnMesh: Number of (b)points on node 0 = 2280
6017
PhiOnMesh: nlist on node 0 = 5045
6018
6019
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
6020
scf: 1 -465.8135 -465.8115 -465.8115 0.00029 -2.2849
6021
scf: 2 -465.8135 -465.8135 -465.8135 0.00008 -2.2860
6022
6023
SCF Convergence by dMax criterion
6024
max |DM_out - DM_in|: 0.00008210
6025
SCF cycle converged after 2 iterations
6026
6027
Using DM_out to compute the final energy and forces
6028
6029
siesta: E_KS(eV) = -465.8135
6030
6031
siesta: Atomic forces (eV/Ang):
6032
1 -0.553779 -0.199658 -0.314477
6033
2 0.842315 0.400807 0.094393
6034
3 -0.326965 -0.237739 -0.022622
6035
----------------------------------------
6036
Tot -0.038428 -0.036590 -0.242706
6037
----------------------------------------
6038
Max 0.842315
6039
Res 0.406669 sqrt( Sum f_i^2 / 3N )
6040
----------------------------------------
6041
Max 0.842315 constrained
6042
6043
Stress-tensor-Voigt (kbar): -3.22 -1.73 -0.81 -1.81 -0.58 -0.34
6044
(Free)E + p*V (eV/cell) -465.3228
6045
Target enthalpy (eV/cell) -465.8135
6046
6047
siesta: Stress tensor (static) (eV/Ang**3):
6048
-0.002005 -0.001106 -0.000205
6049
-0.001105 -0.000605 -0.000125
6050
-0.000205 -0.000125 -0.000374
6051
6052
siesta: Pressure (static): 1.59394132 kBar
6053
6054
siesta: Stress tensor (total) (eV/Ang**3):
6055
-0.002010 -0.001132 -0.000212
6056
-0.001130 -0.001078 -0.000360
6057
-0.000212 -0.000361 -0.000506
6058
6059
siesta: Pressure (total): 1.91922530 kBar
6060
Anneal: Kinetic Energy= 9.3506040712066883E-003
6061
Anneal: Velocity scale factor = 0.99899949949937417
6062
Anneal: Cell scale factor = 1.0000016244484582
6063
6064
siesta: Temp_ion = 491.153 K
6065
6066
====================================
6067
Begin MD step = 4
6068
====================================
6069
6070
outcoor: Atomic coordinates (Ang):
6071
0.01034556 0.00022262 0.01144742 1 1 O
6072
0.63869364 0.72121540 0.01326178 2 2 H
6073
-0.80943367 0.45141807 -0.23522548 2 3 H
6074
6075
outcell: Unit cell vectors (Ang):
6076
8.000928 0.000000 0.000000
6077
0.000000 7.998892 0.000000
6078
0.000000 0.000000 6.400502
6079
6080
outcell: Cell vector modules (Ang) : 8.000928 7.998892 6.400502
6081
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
6082
outcell: Cell volume (Ang**3) : 409.6229
6083
New_DM. Step: 4
6084
Re-using DM from previous geometry...
6085
Extrapolating Density Matrix...
6086
New grid distribution: 1
6087
1 1: 25 1: 13 1: 5
6088
2 1: 25 1: 13 6: 10
6089
3 1: 25 1: 13 11: 15
6090
4 1: 25 1: 13 16: 20
6091
5 1: 25 14: 25 1: 5
6092
6 1: 25 14: 25 6: 10
6093
7 1: 25 14: 25 11: 15
6094
8 1: 25 14: 25 16: 20
6095
6096
InitMesh: MESH = 50 x 50 x 40 = 100000
6097
InitMesh: (bp) = 25 x 25 x 20 = 12500
6098
InitMesh: Mesh cutoff (required, used) = 100.000 107.935 Ry
6099
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
6100
New grid distribution: 2
6101
1 8: 25 6: 25 1: 6
6102
2 8: 25 1: 5 1: 6
6103
3 8: 25 1: 5 7: 20
6104
4 1: 7 1: 5 8: 20
6105
5 1: 7 6: 25 1: 6
6106
6 1: 7 1: 5 1: 7
6107
7 8: 25 6: 25 7: 20
6108
8 1: 7 6: 25 7: 20
6109
New grid distribution: 3
6110
1 1: 11 7: 25 1: 7
6111
2 1: 15 1: 6 1: 8
6112
3 1: 11 7: 25 8: 20
6113
4 1: 15 1: 6 9: 20
6114
5 12: 25 7: 25 1: 14
6115
6 16: 25 1: 6 1: 12
6116
7 16: 25 1: 6 13: 20
6117
8 12: 25 7: 25 15: 20
6118
Setting up quadratic distribution...
6119
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
6120
PhiOnMesh: Number of (b)points on node 0 = 2160
6121
PhiOnMesh: nlist on node 0 = 4781
6122
6123
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
6124
scf: 1 -465.8152 -465.8128 -465.8128 0.00061 -2.2489
6125
scf: 2 -465.8152 -465.8152 -465.8152 0.00065 -2.2597
6126
scf: 3 -465.8152 -465.8152 -465.8152 0.00019 -2.2547
6127
scf: 4 -465.8152 -465.8152 -465.8152 0.00006 -2.2532
6128
6129
SCF Convergence by dMax criterion
6130
max |DM_out - DM_in|: 0.00005763
6131
SCF cycle converged after 4 iterations
6132
6133
Using DM_out to compute the final energy and forces
6134
6135
siesta: E_KS(eV) = -465.8152
6136
6137
siesta: Atomic forces (eV/Ang):
6138
1 -0.468006 -0.322852 -0.278719
6139
2 0.834345 0.440222 0.088866
6140
3 -0.404024 -0.162341 -0.052798
6141
----------------------------------------
6142
Tot -0.037685 -0.044971 -0.242651
6143
----------------------------------------
6144
Max 0.834345
6145
Res 0.407042 sqrt( Sum f_i^2 / 3N )
6146
----------------------------------------
6147
Max 0.834345 constrained
6148
6149
Stress-tensor-Voigt (kbar): -3.44 -1.99 -0.84 -1.67 -0.51 -0.43
6150
(Free)E + p*V (eV/cell) -465.2802
6151
Target enthalpy (eV/cell) -465.8152
6152
6153
siesta: Stress tensor (static) (eV/Ang**3):
6154
-0.002147 -0.001011 -0.000257
6155
-0.001010 -0.000764 -0.000082
6156
-0.000257 -0.000082 -0.000390
6157
6158
siesta: Pressure (static): 1.76356552 kBar
6159
6160
siesta: Stress tensor (total) (eV/Ang**3):
6161
-0.002150 -0.001040 -0.000269
6162
-0.001040 -0.001245 -0.000320
6163
-0.000269 -0.000320 -0.000523
6164
6165
siesta: Pressure (total): 2.09226067 kBar
6166
Anneal: Kinetic Energy= 9.4352776236809269E-003
6167
Anneal: Velocity scale factor = 0.99899949949937417
6168
Anneal: Cell scale factor = 1.0000016795995768
6169
6170
siesta: Temp_ion = 495.601 K
6171
6172
====================================
6173
Begin MD step = 5
6174
====================================
6175
6176
outcoor: Atomic coordinates (Ang):
6177
0.01035793 0.00077658 0.01149799 1 1 O
6178
0.63879743 0.72107563 0.01431925 2 2 H
6179
-0.81014986 0.44297067 -0.23966578 2 3 H
6180
6181
outcell: Unit cell vectors (Ang):
6182
8.000983 0.000000 0.000000
6183
0.000000 7.998924 0.000000
6184
0.000000 0.000000 6.400513
6185
6186
outcell: Cell vector modules (Ang) : 8.000983 7.998924 6.400513
6187
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
6188
outcell: Cell volume (Ang**3) : 409.6281
6189
New_DM. Step: 5
6190
Re-using DM from previous geometry...
6191
Extrapolating Density Matrix...
6192
New grid distribution: 1
6193
1 1: 25 1: 13 1: 5
6194
2 1: 25 1: 13 6: 10
6195
3 1: 25 1: 13 11: 15
6196
4 1: 25 1: 13 16: 20
6197
5 1: 25 14: 25 1: 5
6198
6 1: 25 14: 25 6: 10
6199
7 1: 25 14: 25 11: 15
6200
8 1: 25 14: 25 16: 20
6201
6202
InitMesh: MESH = 50 x 50 x 40 = 100000
6203
InitMesh: (bp) = 25 x 25 x 20 = 12500
6204
InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry
6205
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
6206
New grid distribution: 2
6207
1 8: 25 6: 25 1: 6
6208
2 8: 25 1: 5 1: 6
6209
3 8: 25 1: 5 7: 20
6210
4 1: 7 1: 5 8: 20
6211
5 1: 7 6: 25 1: 6
6212
6 1: 7 1: 5 1: 7
6213
7 8: 25 6: 25 7: 20
6214
8 1: 7 6: 25 7: 20
6215
New grid distribution: 3
6216
1 15: 25 7: 25 1: 14
6217
2 1: 15 1: 6 1: 8
6218
3 1: 15 1: 6 9: 20
6219
4 15: 25 7: 25 15: 20
6220
5 1: 14 7: 25 1: 7
6221
6 16: 25 1: 6 1: 12
6222
7 1: 14 7: 25 8: 20
6223
8 16: 25 1: 6 13: 20
6224
Setting up quadratic distribution...
6225
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
6226
PhiOnMesh: Number of (b)points on node 0 = 2160
6227
PhiOnMesh: nlist on node 0 = 4784
6228
6229
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
6230
scf: 1 -465.8167 -465.8141 -465.8141 0.00044 -2.2186
6231
scf: 2 -465.8167 -465.8167 -465.8167 0.00024 -2.2226
6232
scf: 3 -465.8167 -465.8167 -465.8167 0.00008 -2.2208
6233
6234
SCF Convergence by dMax criterion
6235
max |DM_out - DM_in|: 0.00007506
6236
SCF cycle converged after 3 iterations
6237
6238
Using DM_out to compute the final energy and forces
6239
6240
siesta: E_KS(eV) = -465.8167
6241
6242
siesta: Atomic forces (eV/Ang):
6243
1 -0.375547 -0.429903 -0.242717
6244
2 0.812198 0.466329 0.082452
6245
3 -0.474407 -0.089958 -0.082356
6246
----------------------------------------
6247
Tot -0.037756 -0.053532 -0.242621
6248
----------------------------------------
6249
Max 0.812198
6250
Res 0.409421 sqrt( Sum f_i^2 / 3N )
6251
----------------------------------------
6252
Max 0.812198 constrained
6253
6254
Stress-tensor-Voigt (kbar): -3.62 -2.21 -0.87 -1.50 -0.45 -0.52
6255
(Free)E + p*V (eV/cell) -465.2463
6256
Target enthalpy (eV/cell) -465.8167
6257
6258
siesta: Stress tensor (static) (eV/Ang**3):
6259
-0.002256 -0.000904 -0.000307
6260
-0.000904 -0.000893 -0.000039
6261
-0.000307 -0.000040 -0.000408
6262
6263
siesta: Pressure (static): 1.89941620 kBar
6264
6265
siesta: Stress tensor (total) (eV/Ang**3):
6266
-0.002258 -0.000939 -0.000324
6267
-0.000939 -0.001379 -0.000280
6268
-0.000324 -0.000280 -0.000541
6269
6270
siesta: Pressure (total): 2.23108393 kBar
6271
Anneal: Kinetic Energy= 9.5123110106340777E-003
6272
Anneal: Velocity scale factor = 0.99899949949937417
6273
Anneal: Cell scale factor = 1.0000017394873808
6274
6275
siesta: Temp_ion = 499.647 K
6276
6277
====================================
6278
Begin MD step = 6
6279
====================================
6280
6281
outcoor: Atomic coordinates (Ang):
6282
0.01036130 0.00131915 0.01154264 1 1 O
6283
0.63920907 0.72111318 0.01540585 2 2 H
6284
-0.81104472 0.43450620 -0.24412844 2 3 H
6285
6286
outcell: Unit cell vectors (Ang):
6287
8.001041 0.000000 0.000000
6288
0.000000 7.998960 0.000000
6289
0.000000 0.000000 6.400524
6290
6291
outcell: Cell vector modules (Ang) : 8.001041 7.998960 6.400524
6292
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
6293
outcell: Cell volume (Ang**3) : 409.6335
6294
New_DM. Step: 6
6295
Re-using DM from previous geometry...
6296
Extrapolating Density Matrix...
6297
New grid distribution: 1
6298
1 1: 25 1: 13 1: 5
6299
2 1: 25 1: 13 6: 10
6300
3 1: 25 1: 13 11: 15
6301
4 1: 25 1: 13 16: 20
6302
5 1: 25 14: 25 1: 5
6303
6 1: 25 14: 25 6: 10
6304
7 1: 25 14: 25 11: 15
6305
8 1: 25 14: 25 16: 20
6306
6307
InitMesh: MESH = 50 x 50 x 40 = 100000
6308
InitMesh: (bp) = 25 x 25 x 20 = 12500
6309
InitMesh: Mesh cutoff (required, used) = 100.000 107.932 Ry
6310
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
6311
New grid distribution: 2
6312
1 8: 25 6: 25 1: 6
6313
2 8: 25 1: 5 1: 6
6314
3 8: 25 1: 5 7: 20
6315
4 1: 7 1: 5 8: 20
6316
5 1: 7 6: 25 1: 6
6317
6 1: 7 1: 5 1: 7
6318
7 8: 25 6: 25 7: 20
6319
8 1: 7 6: 25 7: 20
6320
New grid distribution: 3
6321
1 16: 25 7: 25 1: 14
6322
2 1: 15 1: 6 1: 8
6323
3 1: 15 1: 6 9: 20
6324
4 16: 25 7: 25 15: 20
6325
5 1: 15 7: 25 1: 7
6326
6 16: 25 1: 6 1: 12
6327
7 1: 15 7: 25 8: 20
6328
8 16: 25 1: 6 13: 20
6329
Setting up quadratic distribution...
6330
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
6331
PhiOnMesh: Number of (b)points on node 0 = 2160
6332
PhiOnMesh: nlist on node 0 = 4784
6333
6334
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
6335
scf: 1 -465.8183 -465.8154 -465.8154 0.00058 -2.1851
6336
scf: 2 -465.8183 -465.8182 -465.8182 0.00043 -2.1923
6337
scf: 3 -465.8183 -465.8182 -465.8182 0.00013 -2.1891
6338
scf: 4 -465.8183 -465.8182 -465.8182 0.00004 -2.1881
6339
6340
SCF Convergence by dMax criterion
6341
max |DM_out - DM_in|: 0.00004251
6342
SCF cycle converged after 4 iterations
6343
6344
Using DM_out to compute the final energy and forces
6345
6346
siesta: E_KS(eV) = -465.8183
6347
6348
siesta: Atomic forces (eV/Ang):
6349
1 -0.278095 -0.518220 -0.207577
6350
2 0.775354 0.478210 0.075056
6351
3 -0.534841 -0.022379 -0.110270
6352
----------------------------------------
6353
Tot -0.037581 -0.062389 -0.242791
6354
----------------------------------------
6355
Max 0.775354
6356
Res 0.411391 sqrt( Sum f_i^2 / 3N )
6357
----------------------------------------
6358
Max 0.775354 constrained
6359
6360
Stress-tensor-Voigt (kbar): -3.73 -2.37 -0.89 -1.33 -0.39 -0.60
6361
(Free)E + p*V (eV/cell) -465.2225
6362
Target enthalpy (eV/cell) -465.8183
6363
6364
siesta: Stress tensor (static) (eV/Ang**3):
6365
-0.002323 -0.000784 -0.000352
6366
-0.000784 -0.000990 0.000001
6367
-0.000352 0.000001 -0.000424
6368
6369
siesta: Pressure (static): 1.99589348 kBar
6370
6371
siesta: Stress tensor (total) (eV/Ang**3):
6372
-0.002328 -0.000828 -0.000377
6373
-0.000828 -0.001477 -0.000242
6374
-0.000377 -0.000242 -0.000558
6375
6376
siesta: Pressure (total): 2.33026483 kBar
6377
Anneal: Kinetic Energy= 9.5854072034102528E-003
6378
Anneal: Velocity scale factor = 0.99899949949937417
6379
Anneal: Cell scale factor = 1.0000017987037035
6380
6381
siesta: Temp_ion = 503.487 K
6382
6383
====================================
6384
Begin MD step = 7
6385
====================================
6386
6387
outcoor: Atomic coordinates (Ang):
6388
0.01035801 0.00184825 0.01158225 1 1 O
6389
0.63991389 0.72133212 0.01651873 2 2 H
6390
-0.81214070 0.42605024 -0.24862399 2 3 H
6391
6392
outcell: Unit cell vectors (Ang):
6393
8.001100 0.000000 0.000000
6394
0.000000 7.998997 0.000000
6395
0.000000 0.000000 6.400536
6396
6397
outcell: Cell vector modules (Ang) : 8.001100 7.998997 6.400536
6398
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
6399
outcell: Cell volume (Ang**3) : 409.6393
6400
New_DM. Step: 7
6401
Re-using DM from previous geometry...
6402
Extrapolating Density Matrix...
6403
New grid distribution: 1
6404
1 1: 25 1: 13 1: 5
6405
2 1: 25 1: 13 6: 10
6406
3 1: 25 1: 13 11: 15
6407
4 1: 25 1: 13 16: 20
6408
5 1: 25 14: 25 1: 5
6409
6 1: 25 14: 25 6: 10
6410
7 1: 25 14: 25 11: 15
6411
8 1: 25 14: 25 16: 20
6412
6413
InitMesh: MESH = 50 x 50 x 40 = 100000
6414
InitMesh: (bp) = 25 x 25 x 20 = 12500
6415
InitMesh: Mesh cutoff (required, used) = 100.000 107.930 Ry
6416
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
6417
New grid distribution: 2
6418
1 8: 25 6: 25 1: 6
6419
2 8: 25 1: 5 1: 6
6420
3 8: 25 1: 5 7: 20
6421
4 1: 7 1: 5 8: 20
6422
5 1: 7 6: 25 1: 6
6423
6 1: 7 1: 5 1: 7
6424
7 8: 25 6: 25 7: 20
6425
8 1: 7 6: 25 7: 20
6426
New grid distribution: 3
6427
1 16: 25 7: 25 1: 14
6428
2 1: 15 1: 6 1: 8
6429
3 1: 15 1: 6 9: 20
6430
4 16: 25 7: 25 15: 20
6431
5 1: 15 7: 25 1: 7
6432
6 16: 25 1: 6 1: 12
6433
7 1: 15 7: 25 8: 20
6434
8 16: 25 1: 6 13: 20
6435
Setting up quadratic distribution...
6436
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
6437
PhiOnMesh: Number of (b)points on node 0 = 2160
6438
PhiOnMesh: nlist on node 0 = 4782
6439
6440
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
6441
scf: 1 -465.8198 -465.8167 -465.8167 0.00047 -2.1546
6442
scf: 2 -465.8198 -465.8198 -465.8198 0.00018 -2.1576
6443
scf: 3 -465.8198 -465.8198 -465.8198 0.00006 -2.1563
6444
6445
SCF Convergence by dMax criterion
6446
max |DM_out - DM_in|: 0.00006054
6447
SCF cycle converged after 3 iterations
6448
6449
Using DM_out to compute the final energy and forces
6450
6451
siesta: E_KS(eV) = -465.8198
6452
6453
siesta: Atomic forces (eV/Ang):
6454
1 -0.178094 -0.588135 -0.173438
6455
2 0.725035 0.477215 0.066623
6456
3 -0.584346 0.040364 -0.136047
6457
----------------------------------------
6458
Tot -0.037406 -0.070555 -0.242862
6459
----------------------------------------
6460
Max 0.725035
6461
Res 0.411926 sqrt( Sum f_i^2 / 3N )
6462
----------------------------------------
6463
Max 0.725035 constrained
6464
6465
Stress-tensor-Voigt (kbar): -3.78 -2.47 -0.92 -1.14 -0.33 -0.68
6466
(Free)E + p*V (eV/cell) -465.2087
6467
Target enthalpy (eV/cell) -465.8198
6468
6469
siesta: Stress tensor (static) (eV/Ang**3):
6470
-0.002349 -0.000656 -0.000391
6471
-0.000656 -0.001055 0.000040
6472
-0.000391 0.000039 -0.000440
6473
6474
siesta: Pressure (static): 2.05297848 kBar
6475
6476
siesta: Stress tensor (total) (eV/Ang**3):
6477
-0.002358 -0.000710 -0.000423
6478
-0.000710 -0.001541 -0.000206
6479
-0.000423 -0.000206 -0.000576
6480
6481
siesta: Pressure (total): 2.38991472 kBar
6482
Anneal: Kinetic Energy= 9.6569942458361365E-003
6483
Anneal: Velocity scale factor = 0.99899949949937417
6484
Anneal: Cell scale factor = 1.0000018573852250
6485
6486
siesta: Temp_ion = 507.247 K
6487
6488
====================================
6489
Begin MD step = 8
6490
====================================
6491
6492
outcoor: Atomic coordinates (Ang):
6493
0.01035047 0.00236222 0.01161762 1 1 O
6494
0.64089217 0.72173163 0.01765464 2 2 H
6495
-0.81345606 0.41762650 -0.25316214 2 3 H
6496
6497
outcell: Unit cell vectors (Ang):
6498
8.001161 0.000000 0.000000
6499
0.000000 7.999037 0.000000
6500
0.000000 0.000000 6.400548
6501
6502
outcell: Cell vector modules (Ang) : 8.001161 7.999037 6.400548
6503
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
6504
outcell: Cell volume (Ang**3) : 409.6452
6505
New_DM. Step: 8
6506
Re-using DM from previous geometry...
6507
Extrapolating Density Matrix...
6508
New grid distribution: 1
6509
1 1: 25 1: 13 1: 5
6510
2 1: 25 1: 13 6: 10
6511
3 1: 25 1: 13 11: 15
6512
4 1: 25 1: 13 16: 20
6513
5 1: 25 14: 25 1: 5
6514
6 1: 25 14: 25 6: 10
6515
7 1: 25 14: 25 11: 15
6516
8 1: 25 14: 25 16: 20
6517
6518
InitMesh: MESH = 50 x 50 x 40 = 100000
6519
InitMesh: (bp) = 25 x 25 x 20 = 12500
6520
InitMesh: Mesh cutoff (required, used) = 100.000 107.928 Ry
6521
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
6522
New grid distribution: 2
6523
1 8: 25 6: 25 1: 6
6524
2 8: 25 1: 5 1: 6
6525
3 8: 25 1: 5 7: 20
6526
4 1: 7 1: 5 8: 20
6527
5 1: 7 6: 25 1: 6
6528
6 1: 7 1: 5 1: 7
6529
7 8: 25 6: 25 7: 20
6530
8 1: 7 6: 25 7: 20
6531
New grid distribution: 3
6532
1 16: 25 7: 25 1: 14
6533
2 1: 15 1: 6 1: 8
6534
3 1: 15 1: 6 9: 20
6535
4 16: 25 7: 25 15: 20
6536
5 1: 15 7: 25 1: 7
6537
6 16: 25 1: 6 1: 12
6538
7 1: 15 7: 25 8: 20
6539
8 16: 25 1: 6 13: 20
6540
Setting up quadratic distribution...
6541
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
6542
PhiOnMesh: Number of (b)points on node 0 = 2160
6543
PhiOnMesh: nlist on node 0 = 4790
6544
6545
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
6546
scf: 1 -465.8213 -465.8181 -465.8181 0.00060 -2.1220
6547
scf: 2 -465.8213 -465.8213 -465.8213 0.00039 -2.1287
6548
scf: 3 -465.8213 -465.8213 -465.8213 0.00012 -2.1257
6549
scf: 4 -465.8213 -465.8213 -465.8213 0.00004 -2.1248
6550
6551
SCF Convergence by dMax criterion
6552
max |DM_out - DM_in|: 0.00004250
6553
SCF cycle converged after 4 iterations
6554
6555
Using DM_out to compute the final energy and forces
6556
6557
siesta: E_KS(eV) = -465.8213
6558
6559
siesta: Atomic forces (eV/Ang):
6560
1 -0.078736 -0.638281 -0.141568
6561
2 0.661437 0.463270 0.057112
6562
3 -0.620370 0.096830 -0.158722
6563
----------------------------------------
6564
Tot -0.037669 -0.078181 -0.243177
6565
----------------------------------------
6566
Max 0.661437
6567
Res 0.409397 sqrt( Sum f_i^2 / 3N )
6568
----------------------------------------
6569
Max 0.661437 constrained
6570
6571
Stress-tensor-Voigt (kbar): -3.75 -2.52 -0.95 -0.94 -0.28 -0.74
6572
(Free)E + p*V (eV/cell) -465.2059
6573
Target enthalpy (eV/cell) -465.8213
6574
6575
siesta: Stress tensor (static) (eV/Ang**3):
6576
-0.002329 -0.000521 -0.000422
6577
-0.000521 -0.001088 0.000076
6578
-0.000422 0.000076 -0.000454
6579
6580
siesta: Pressure (static): 2.06750790 kBar
6581
6582
siesta: Stress tensor (total) (eV/Ang**3):
6583
-0.002342 -0.000587 -0.000463
6584
-0.000587 -0.001572 -0.000172
6585
-0.000463 -0.000172 -0.000593
6586
6587
siesta: Pressure (total): 2.40695574 kBar
6588
Anneal: Kinetic Energy= 9.7279001641424247E-003
6589
Anneal: Velocity scale factor = 0.99899949949937417
6590
Anneal: Cell scale factor = 1.0000019121816690
6591
6592
siesta: Temp_ion = 510.971 K
6593
6594
====================================
6595
Begin MD step = 9
6596
====================================
6597
6598
outcoor: Atomic coordinates (Ang):
6599
0.01034106 0.00285989 0.01164954 1 1 O
6600
0.64211917 0.72230599 0.01880992 2 2 H
6601
-0.81500390 0.40925628 -0.25775139 2 3 H
6602
6603
outcell: Unit cell vectors (Ang):
6604
8.001221 0.000000 0.000000
6605
0.000000 7.999077 0.000000
6606
0.000000 0.000000 6.400560
6607
6608
outcell: Cell vector modules (Ang) : 8.001221 7.999077 6.400560
6609
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
6610
outcell: Cell volume (Ang**3) : 409.6511
6611
New_DM. Step: 9
6612
Re-using DM from previous geometry...
6613
Extrapolating Density Matrix...
6614
New grid distribution: 1
6615
1 1: 25 1: 13 1: 5
6616
2 1: 25 1: 13 6: 10
6617
3 1: 25 1: 13 11: 15
6618
4 1: 25 1: 13 16: 20
6619
5 1: 25 14: 25 1: 5
6620
6 1: 25 14: 25 6: 10
6621
7 1: 25 14: 25 11: 15
6622
8 1: 25 14: 25 16: 20
6623
6624
InitMesh: MESH = 50 x 50 x 40 = 100000
6625
InitMesh: (bp) = 25 x 25 x 20 = 12500
6626
InitMesh: Mesh cutoff (required, used) = 100.000 107.927 Ry
6627
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
6628
New grid distribution: 2
6629
1 8: 25 6: 25 1: 6
6630
2 8: 25 1: 5 1: 6
6631
3 8: 25 1: 5 7: 20
6632
4 1: 7 1: 5 8: 20
6633
5 1: 7 6: 25 1: 6
6634
6 1: 7 1: 5 1: 7
6635
7 8: 25 6: 25 7: 20
6636
8 1: 7 6: 25 7: 20
6637
New grid distribution: 3
6638
1 16: 25 7: 25 1: 14
6639
2 1: 15 1: 6 1: 8
6640
3 1: 15 1: 6 9: 20
6641
4 16: 25 7: 25 15: 20
6642
5 1: 15 7: 25 1: 7
6643
6 16: 25 1: 6 1: 12
6644
7 1: 15 7: 25 8: 20
6645
8 16: 25 1: 6 13: 20
6646
Setting up quadratic distribution...
6647
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
6648
PhiOnMesh: Number of (b)points on node 0 = 2160
6649
PhiOnMesh: nlist on node 0 = 4776
6650
6651
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
6652
scf: 1 -465.8227 -465.8196 -465.8196 0.00053 -2.0924
6653
scf: 2 -465.8227 -465.8227 -465.8227 0.00024 -2.0965
6654
scf: 3 -465.8227 -465.8227 -465.8227 0.00008 -2.0947
6655
6656
SCF Convergence by dMax criterion
6657
max |DM_out - DM_in|: 0.00008194
6658
SCF cycle converged after 3 iterations
6659
6660
Using DM_out to compute the final energy and forces
6661
6662
siesta: E_KS(eV) = -465.8227
6663
6664
siesta: Atomic forces (eV/Ang):
6665
1 0.017872 -0.670577 -0.112219
6666
2 0.586471 0.438282 0.046535
6667
3 -0.641799 0.147099 -0.177693
6668
----------------------------------------
6669
Tot -0.037456 -0.085196 -0.243376
6670
----------------------------------------
6671
Max 0.670577
6672
Res 0.403582 sqrt( Sum f_i^2 / 3N )
6673
----------------------------------------
6674
Max 0.670577 constrained
6675
6676
Stress-tensor-Voigt (kbar): -3.66 -2.52 -0.97 -0.74 -0.23 -0.79
6677
(Free)E + p*V (eV/cell) -465.2136
6678
Target enthalpy (eV/cell) -465.8227
6679
6680
siesta: Stress tensor (static) (eV/Ang**3):
6681
-0.002262 -0.000382 -0.000444
6682
-0.000382 -0.001092 0.000109
6683
-0.000444 0.000109 -0.000467
6684
6685
siesta: Pressure (static): 2.04058561 kBar
6686
6687
siesta: Stress tensor (total) (eV/Ang**3):
6688
-0.002282 -0.000461 -0.000493
6689
-0.000461 -0.001570 -0.000141
6690
-0.000493 -0.000141 -0.000608
6691
6692
siesta: Pressure (total): 2.38252094 kBar
6693
Anneal: Kinetic Energy= 9.7971849232382450E-003
6694
Anneal: Velocity scale factor = 0.99899949949937417
6695
Anneal: Cell scale factor = 1.0000019634235331
6696
6697
siesta: Temp_ion = 514.610 K
6698
6699
====================================
6700
Begin MD step = 10
6701
====================================
6702
6703
outcoor: Atomic coordinates (Ang):
6704
0.01033209 0.00334053 0.01167871 1 1 O
6705
0.64356588 0.72304532 0.01998054 2 2 H
6706
-0.81679176 0.40095847 -0.26239883 2 3 H
6707
6708
outcell: Unit cell vectors (Ang):
6709
8.001280 0.000000 0.000000
6710
0.000000 7.999117 0.000000
6711
0.000000 0.000000 6.400572
6712
6713
outcell: Cell vector modules (Ang) : 8.001280 7.999117 6.400572
6714
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
6715
outcell: Cell volume (Ang**3) : 409.6570
6716
New_DM. Step: 10
6717
Re-using DM from previous geometry...
6718
Extrapolating Density Matrix...
6719
New grid distribution: 1
6720
1 1: 25 1: 13 1: 5
6721
2 1: 25 1: 13 6: 10
6722
3 1: 25 1: 13 11: 15
6723
4 1: 25 1: 13 16: 20
6724
5 1: 25 14: 25 1: 5
6725
6 1: 25 14: 25 6: 10
6726
7 1: 25 14: 25 11: 15
6727
8 1: 25 14: 25 16: 20
6728
6729
InitMesh: MESH = 50 x 50 x 40 = 100000
6730
InitMesh: (bp) = 25 x 25 x 20 = 12500
6731
InitMesh: Mesh cutoff (required, used) = 100.000 107.925 Ry
6732
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
6733
New grid distribution: 2
6734
1 8: 25 6: 25 1: 6
6735
2 8: 25 1: 5 1: 6
6736
3 8: 25 1: 5 7: 20
6737
4 1: 7 1: 5 8: 20
6738
5 1: 7 6: 25 1: 6
6739
6 1: 7 1: 5 1: 7
6740
7 8: 25 6: 25 7: 20
6741
8 1: 7 6: 25 7: 20
6742
New grid distribution: 3
6743
1 16: 25 7: 25 1: 14
6744
2 1: 14 1: 6 1: 8
6745
3 1: 14 1: 6 9: 20
6746
4 16: 25 7: 25 15: 20
6747
5 1: 15 7: 25 1: 7
6748
6 15: 25 1: 6 1: 12
6749
7 1: 15 7: 25 8: 20
6750
8 15: 25 1: 6 13: 20
6751
Setting up quadratic distribution...
6752
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
6753
PhiOnMesh: Number of (b)points on node 0 = 2160
6754
PhiOnMesh: nlist on node 0 = 4782
6755
6756
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
6757
scf: 1 -465.8242 -465.8211 -465.8211 0.00069 -2.0612
6758
scf: 2 -465.8242 -465.8242 -465.8242 0.00053 -2.0702
6759
scf: 3 -465.8242 -465.8242 -465.8242 0.00017 -2.0662
6760
scf: 4 -465.8242 -465.8242 -465.8242 0.00006 -2.0650
6761
6762
SCF Convergence by dMax criterion
6763
max |DM_out - DM_in|: 0.00005648
6764
SCF cycle converged after 4 iterations
6765
6766
Using DM_out to compute the final energy and forces
6767
6768
siesta: E_KS(eV) = -465.8242
6769
6770
siesta: Atomic forces (eV/Ang):
6771
1 0.108255 -0.684195 -0.086553
6772
2 0.500519 0.402277 0.034861
6773
3 -0.646451 0.189946 -0.191941
6774
----------------------------------------
6775
Tot -0.037677 -0.091973 -0.243633
6776
----------------------------------------
6777
Max 0.684195
6778
Res 0.393236 sqrt( Sum f_i^2 / 3N )
6779
----------------------------------------
6780
Max 0.684195 constrained
6781
6782
Stress-tensor-Voigt (kbar): -3.48 -2.47 -1.00 -0.53 -0.18 -0.82
6783
(Free)E + p*V (eV/cell) -465.2324
6784
Target enthalpy (eV/cell) -465.8242
6785
6786
siesta: Stress tensor (static) (eV/Ang**3):
6787
-0.002144 -0.000240 -0.000455
6788
-0.000240 -0.001069 0.000139
6789
-0.000455 0.000139 -0.000476
6790
6791
siesta: Pressure (static): 1.97024514 kBar
6792
6793
siesta: Stress tensor (total) (eV/Ang**3):
6794
-0.002173 -0.000334 -0.000513
6795
-0.000334 -0.001540 -0.000113
6796
-0.000513 -0.000113 -0.000621
6797
6798
siesta: Pressure (total): 2.31461092 kBar
6799
Anneal: Kinetic Energy= 9.8620861935149722E-003
6800
Anneal: Velocity scale factor = 0.99899949949937417
6801
Anneal: Cell scale factor = 1.0000020060390893
6802
6803
siesta: Temp_ion = 518.019 K
6804
6805
====================================
6806
Begin MD step = 11
6807
====================================
6808
6809
outcoor: Atomic coordinates (Ang):
6810
0.01032573 0.00380385 0.01170575 1 1 O
6811
0.64519920 0.72393556 0.02116203 2 2 H
6812
-0.81882079 0.39274913 -0.26710975 2 3 H
6813
6814
outcell: Unit cell vectors (Ang):
6815
8.001336 0.000000 0.000000
6816
0.000000 7.999157 0.000000
6817
0.000000 0.000000 6.400585
6818
6819
outcell: Cell vector modules (Ang) : 8.001336 7.999157 6.400585
6820
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
6821
outcell: Cell volume (Ang**3) : 409.6627
6822
New_DM. Step: 11
6823
Re-using DM from previous geometry...
6824
Extrapolating Density Matrix...
6825
New grid distribution: 1
6826
1 1: 25 1: 13 1: 5
6827
2 1: 25 1: 13 6: 10
6828
3 1: 25 1: 13 11: 15
6829
4 1: 25 1: 13 16: 20
6830
5 1: 25 14: 25 1: 5
6831
6 1: 25 14: 25 6: 10
6832
7 1: 25 14: 25 11: 15
6833
8 1: 25 14: 25 16: 20
6834
6835
InitMesh: MESH = 50 x 50 x 40 = 100000
6836
InitMesh: (bp) = 25 x 25 x 20 = 12500
6837
InitMesh: Mesh cutoff (required, used) = 100.000 107.924 Ry
6838
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
6839
New grid distribution: 2
6840
1 8: 25 6: 25 1: 6
6841
2 8: 25 1: 5 1: 6
6842
3 8: 25 1: 5 7: 20
6843
4 1: 7 1: 5 8: 20
6844
5 1: 7 6: 25 1: 6
6845
6 1: 7 1: 5 1: 7
6846
7 8: 25 6: 25 7: 20
6847
8 1: 7 6: 25 7: 20
6848
New grid distribution: 3
6849
1 16: 25 7: 25 1: 14
6850
2 1: 14 1: 6 1: 8
6851
3 1: 14 1: 6 9: 20
6852
4 16: 25 7: 25 15: 20
6853
5 1: 15 7: 25 1: 7
6854
6 15: 25 1: 6 1: 12
6855
7 1: 15 7: 25 8: 20
6856
8 15: 25 1: 6 13: 20
6857
Setting up quadratic distribution...
6858
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
6859
PhiOnMesh: Number of (b)points on node 0 = 2160
6860
PhiOnMesh: nlist on node 0 = 4778
6861
6862
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
6863
scf: 1 -465.8255 -465.8226 -465.8226 0.00054 -2.0344
6864
scf: 2 -465.8255 -465.8255 -465.8255 0.00027 -2.0390
6865
scf: 3 -465.8255 -465.8255 -465.8255 0.00009 -2.0370
6866
6867
SCF Convergence by dMax criterion
6868
max |DM_out - DM_in|: 0.00009094
6869
SCF cycle converged after 3 iterations
6870
6871
Using DM_out to compute the final energy and forces
6872
6873
siesta: E_KS(eV) = -465.8255
6874
6875
siesta: Atomic forces (eV/Ang):
6876
1 0.190284 -0.682239 -0.064886
6877
2 0.406293 0.358177 0.022132
6878
3 -0.634886 0.225891 -0.201328
6879
----------------------------------------
6880
Tot -0.038308 -0.098171 -0.244082
6881
----------------------------------------
6882
Max 0.682239
6883
Res 0.379234 sqrt( Sum f_i^2 / 3N )
6884
----------------------------------------
6885
Max 0.682239 constrained
6886
6887
Stress-tensor-Voigt (kbar): -3.24 -2.38 -1.01 -0.33 -0.14 -0.84
6888
(Free)E + p*V (eV/cell) -465.2607
6889
Target enthalpy (eV/cell) -465.8255
6890
6891
siesta: Stress tensor (static) (eV/Ang**3):
6892
-0.001982 -0.000101 -0.000454
6893
-0.000101 -0.001022 0.000166
6894
-0.000454 0.000166 -0.000483
6895
6896
siesta: Pressure (static): 1.86240023 kBar
6897
6898
siesta: Stress tensor (total) (eV/Ang**3):
6899
-0.002020 -0.000209 -0.000522
6900
-0.000209 -0.001484 -0.000089
6901
-0.000522 -0.000089 -0.000632
6902
6903
siesta: Pressure (total): 2.20904237 kBar
6904
Anneal: Kinetic Energy= 9.9182595709998642E-003
6905
Anneal: Velocity scale factor = 0.99899949949937417
6906
Anneal: Cell scale factor = 1.0000020419227245
6907
6908
siesta: Temp_ion = 520.970 K
6909
6910
====================================
6911
Begin MD step = 12
6912
====================================
6913
6914
outcoor: Atomic coordinates (Ang):
6915
0.01032393 0.00424992 0.01173119 1 1 O
6916
0.64698295 0.72495965 0.02234955 2 2 H
6917
-0.82108602 0.38464169 -0.27188758 2 3 H
6918
6919
outcell: Unit cell vectors (Ang):
6920
8.001388 0.000000 0.000000
6921
0.000000 7.999195 0.000000
6922
0.000000 0.000000 6.400598
6923
6924
outcell: Cell vector modules (Ang) : 8.001388 7.999195 6.400598
6925
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
6926
outcell: Cell volume (Ang**3) : 409.6681
6927
New_DM. Step: 12
6928
Re-using DM from previous geometry...
6929
Extrapolating Density Matrix...
6930
New grid distribution: 1
6931
1 1: 25 1: 13 1: 5
6932
2 1: 25 1: 13 6: 10
6933
3 1: 25 1: 13 11: 15
6934
4 1: 25 1: 13 16: 20
6935
5 1: 25 14: 25 1: 5
6936
6 1: 25 14: 25 6: 10
6937
7 1: 25 14: 25 11: 15
6938
8 1: 25 14: 25 16: 20
6939
6940
InitMesh: MESH = 50 x 50 x 40 = 100000
6941
InitMesh: (bp) = 25 x 25 x 20 = 12500
6942
InitMesh: Mesh cutoff (required, used) = 100.000 107.922 Ry
6943
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
6944
New grid distribution: 2
6945
1 8: 25 6: 25 1: 6
6946
2 8: 25 1: 5 1: 6
6947
3 8: 25 1: 5 7: 20
6948
4 1: 7 1: 5 8: 20
6949
5 1: 7 6: 25 1: 6
6950
6 1: 7 1: 5 1: 7
6951
7 8: 25 6: 25 7: 20
6952
8 1: 7 6: 25 7: 20
6953
New grid distribution: 3
6954
1 16: 25 7: 25 1: 14
6955
2 1: 14 1: 6 1: 8
6956
3 1: 14 1: 6 9: 20
6957
4 16: 25 7: 25 15: 20
6958
5 1: 15 7: 25 1: 7
6959
6 15: 25 1: 6 1: 12
6960
7 1: 15 7: 25 8: 20
6961
8 15: 25 1: 6 13: 20
6962
Setting up quadratic distribution...
6963
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
6964
PhiOnMesh: Number of (b)points on node 0 = 2160
6965
PhiOnMesh: nlist on node 0 = 4774
6966
6967
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
6968
scf: 1 -465.8266 -465.8239 -465.8239 0.00067 -2.0059
6969
scf: 2 -465.8266 -465.8266 -465.8266 0.00053 -2.0151
6970
scf: 3 -465.8266 -465.8266 -465.8266 0.00017 -2.0110
6971
scf: 4 -465.8266 -465.8266 -465.8266 0.00006 -2.0098
6972
6973
SCF Convergence by dMax criterion
6974
max |DM_out - DM_in|: 0.00005715
6975
SCF cycle converged after 4 iterations
6976
6977
Using DM_out to compute the final energy and forces
6978
6979
siesta: E_KS(eV) = -465.8266
6980
6981
siesta: Atomic forces (eV/Ang):
6982
1 0.261652 -0.665049 -0.048145
6983
2 0.304684 0.306342 0.008514
6984
3 -0.605366 0.254228 -0.205016
6985
----------------------------------------
6986
Tot -0.039030 -0.104480 -0.244647
6987
----------------------------------------
6988
Max 0.665049
6989
Res 0.361010 sqrt( Sum f_i^2 / 3N )
6990
----------------------------------------
6991
Max 0.665049 constrained
6992
6993
Stress-tensor-Voigt (kbar): -2.91 -2.25 -1.02 -0.14 -0.11 -0.83
6994
(Free)E + p*V (eV/cell) -465.2989
6995
Target enthalpy (eV/cell) -465.8266
6996
6997
siesta: Stress tensor (static) (eV/Ang**3):
6998
-0.001771 0.000035 -0.000440
6999
0.000035 -0.000955 0.000188
7000
-0.000440 0.000188 -0.000486
7001
7002
siesta: Pressure (static): 1.71520389 kBar
7003
7004
siesta: Stress tensor (total) (eV/Ang**3):
7005
-0.001818 -0.000087 -0.000518
7006
-0.000087 -0.001407 -0.000068
7007
-0.000518 -0.000068 -0.000639
7008
7009
siesta: Pressure (total): 2.06381574 kBar
7010
Anneal: Kinetic Energy= 9.9600404436927491E-003
7011
Anneal: Velocity scale factor = 0.99899949949937417
7012
Anneal: Cell scale factor = 1.0000020639154956
7013
7014
siesta: Temp_ion = 523.165 K
7015
7016
====================================
7017
Begin MD step = 13
7018
====================================
7019
7020
outcoor: Atomic coordinates (Ang):
7021
0.01032838 0.00467919 0.01175542 1 1 O
7022
0.64887822 0.72609763 0.02353793 2 2 H
7023
-0.82357565 0.37664664 -0.27673356 2 3 H
7024
7025
outcell: Unit cell vectors (Ang):
7026
8.001435 0.000000 0.000000
7027
0.000000 7.999230 0.000000
7028
0.000000 0.000000 6.400611
7029
7030
outcell: Cell vector modules (Ang) : 8.001435 7.999230 6.400611
7031
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
7032
outcell: Cell volume (Ang**3) : 409.6732
7033
New_DM. Step: 13
7034
Re-using DM from previous geometry...
7035
Extrapolating Density Matrix...
7036
New grid distribution: 1
7037
1 1: 25 1: 13 1: 5
7038
2 1: 25 1: 13 6: 10
7039
3 1: 25 1: 13 11: 15
7040
4 1: 25 1: 13 16: 20
7041
5 1: 25 14: 25 1: 5
7042
6 1: 25 14: 25 6: 10
7043
7 1: 25 14: 25 11: 15
7044
8 1: 25 14: 25 16: 20
7045
7046
InitMesh: MESH = 50 x 50 x 40 = 100000
7047
InitMesh: (bp) = 25 x 25 x 20 = 12500
7048
InitMesh: Mesh cutoff (required, used) = 100.000 107.921 Ry
7049
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
7050
New grid distribution: 2
7051
1 7: 25 6: 25 1: 6
7052
2 8: 25 1: 5 1: 6
7053
3 8: 25 1: 5 7: 20
7054
4 1: 7 1: 5 8: 20
7055
5 1: 6 6: 25 1: 6
7056
6 1: 7 1: 5 1: 7
7057
7 7: 25 6: 25 7: 20
7058
8 1: 6 6: 25 7: 20
7059
New grid distribution: 3
7060
1 16: 25 7: 25 1: 14
7061
2 1: 14 1: 6 1: 8
7062
3 1: 14 1: 6 9: 20
7063
4 16: 25 7: 25 15: 20
7064
5 1: 15 7: 25 1: 7
7065
6 15: 25 1: 6 1: 12
7066
7 1: 15 7: 25 8: 20
7067
8 15: 25 1: 6 13: 20
7068
Setting up quadratic distribution...
7069
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
7070
PhiOnMesh: Number of (b)points on node 0 = 2280
7071
PhiOnMesh: nlist on node 0 = 5051
7072
7073
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
7074
scf: 1 -465.8274 -465.8250 -465.8250 0.00048 -1.9824
7075
scf: 2 -465.8274 -465.8274 -465.8274 0.00024 -1.9864
7076
scf: 3 -465.8274 -465.8274 -465.8274 0.00008 -1.9847
7077
7078
SCF Convergence by dMax criterion
7079
max |DM_out - DM_in|: 0.00008064
7080
SCF cycle converged after 3 iterations
7081
7082
Using DM_out to compute the final energy and forces
7083
7084
siesta: E_KS(eV) = -465.8274
7085
7086
siesta: Atomic forces (eV/Ang):
7087
1 0.321088 -0.635636 -0.036314
7088
2 0.198679 0.250012 -0.005994
7089
3 -0.559284 0.275898 -0.203129
7090
----------------------------------------
7091
Tot -0.039517 -0.109726 -0.245436
7092
----------------------------------------
7093
Max 0.635636
7094
Res 0.340040 sqrt( Sum f_i^2 / 3N )
7095
----------------------------------------
7096
Max 0.635636 constrained
7097
7098
Stress-tensor-Voigt (kbar): -2.52 -2.10 -1.03 0.05 -0.08 -0.80
7099
(Free)E + p*V (eV/cell) -465.3456
7100
Target enthalpy (eV/cell) -465.8274
7101
7102
siesta: Stress tensor (static) (eV/Ang**3):
7103
-0.001518 0.000167 -0.000413
7104
0.000166 -0.000870 0.000206
7105
-0.000413 0.000206 -0.000484
7106
7107
siesta: Pressure (static): 1.53432470 kBar
7108
7109
siesta: Stress tensor (total) (eV/Ang**3):
7110
-0.001576 0.000032 -0.000500
7111
0.000032 -0.001311 -0.000051
7112
-0.000500 -0.000051 -0.000641
7113
7114
siesta: Pressure (total): 1.88440060 kBar
7115
Anneal: Kinetic Energy= 9.9808902325022111E-003
7116
Anneal: Velocity scale factor = 0.99899949949937417
7117
Anneal: Cell scale factor = 1.0000020721210046
7118
7119
siesta: Temp_ion = 524.260 K
7120
7121
====================================
7122
Begin MD step = 14
7123
====================================
7124
7125
outcoor: Atomic coordinates (Ang):
7126
0.01034050 0.00509240 0.01177874 1 1 O
7127
0.65084451 0.72732788 0.02472166 2 2 H
7128
-0.82627166 0.36877198 -0.28164686 2 3 H
7129
7130
outcell: Unit cell vectors (Ang):
7131
8.001475 0.000000 0.000000
7132
0.000000 7.999264 0.000000
7133
0.000000 0.000000 6.400625
7134
7135
outcell: Cell vector modules (Ang) : 8.001475 7.999264 6.400625
7136
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
7137
outcell: Cell volume (Ang**3) : 409.6778
7138
New_DM. Step: 14
7139
Re-using DM from previous geometry...
7140
Extrapolating Density Matrix...
7141
New grid distribution: 1
7142
1 1: 25 1: 13 1: 5
7143
2 1: 25 1: 13 6: 10
7144
3 1: 25 1: 13 11: 15
7145
4 1: 25 1: 13 16: 20
7146
5 1: 25 14: 25 1: 5
7147
6 1: 25 14: 25 6: 10
7148
7 1: 25 14: 25 11: 15
7149
8 1: 25 14: 25 16: 20
7150
7151
InitMesh: MESH = 50 x 50 x 40 = 100000
7152
InitMesh: (bp) = 25 x 25 x 20 = 12500
7153
InitMesh: Mesh cutoff (required, used) = 100.000 107.920 Ry
7154
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
7155
New grid distribution: 2
7156
1 7: 25 6: 25 1: 6
7157
2 8: 25 1: 5 1: 6
7158
3 8: 25 1: 5 7: 20
7159
4 1: 7 1: 5 8: 20
7160
5 1: 6 6: 25 1: 6
7161
6 1: 7 1: 5 1: 7
7162
7 7: 25 6: 25 7: 20
7163
8 1: 6 6: 25 7: 20
7164
New grid distribution: 3
7165
1 17: 25 7: 25 1: 14
7166
2 1: 14 1: 6 1: 8
7167
3 1: 14 1: 6 9: 20
7168
4 17: 25 7: 25 15: 20
7169
5 1: 16 7: 25 1: 7
7170
6 15: 25 1: 6 1: 12
7171
7 1: 16 7: 25 8: 20
7172
8 15: 25 1: 6 13: 20
7173
Setting up quadratic distribution...
7174
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
7175
PhiOnMesh: Number of (b)points on node 0 = 2280
7176
PhiOnMesh: nlist on node 0 = 5053
7177
7178
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
7179
scf: 1 -465.8279 -465.8258 -465.8258 0.00057 -1.9575
7180
scf: 2 -465.8279 -465.8279 -465.8279 0.00045 -1.9652
7181
scf: 3 -465.8279 -465.8279 -465.8279 0.00014 -1.9618
7182
scf: 4 -465.8279 -465.8279 -465.8279 0.00005 -1.9608
7183
7184
SCF Convergence by dMax criterion
7185
max |DM_out - DM_in|: 0.00004836
7186
SCF cycle converged after 4 iterations
7187
7188
Using DM_out to compute the final energy and forces
7189
7190
siesta: E_KS(eV) = -465.8279
7191
7192
siesta: Atomic forces (eV/Ang):
7193
1 0.366970 -0.594600 -0.029862
7194
2 0.089499 0.189763 -0.021301
7195
3 -0.495763 0.290836 -0.195211
7196
----------------------------------------
7197
Tot -0.039294 -0.114000 -0.246374
7198
----------------------------------------
7199
Max 0.594600
7200
Res 0.316589 sqrt( Sum f_i^2 / 3N )
7201
----------------------------------------
7202
Max 0.594600 constrained
7203
7204
Stress-tensor-Voigt (kbar): -2.07 -1.92 -1.02 0.23 -0.06 -0.75
7205
(Free)E + p*V (eV/cell) -465.4009
7206
Target enthalpy (eV/cell) -465.8279
7207
7208
siesta: Stress tensor (static) (eV/Ang**3):
7209
-0.001223 0.000291 -0.000371
7210
0.000291 -0.000769 0.000220
7211
-0.000371 0.000220 -0.000478
7212
7213
siesta: Pressure (static): 1.31904557 kBar
7214
7215
siesta: Stress tensor (total) (eV/Ang**3):
7216
-0.001289 0.000145 -0.000466
7217
0.000145 -0.001198 -0.000037
7218
-0.000466 -0.000037 -0.000639
7219
7220
siesta: Pressure (total): 1.66985013 kBar
7221
Anneal: Kinetic Energy= 9.9738890868542873E-003
7222
Anneal: Velocity scale factor = 0.99899949949937417
7223
Anneal: Cell scale factor = 1.0000020653142150
7224
7225
siesta: Temp_ion = 523.892 K
7226
7227
====================================
7228
Begin MD step = 15
7229
====================================
7230
7231
outcoor: Atomic coordinates (Ang):
7232
0.01036137 0.00549056 0.01180130 1 1 O
7233
0.65284021 0.72862733 0.02589495 2 2 H
7234
-0.82914944 0.36102310 -0.28662433 2 3 H
7235
7236
outcell: Unit cell vectors (Ang):
7237
8.001509 0.000000 0.000000
7238
0.000000 7.999294 0.000000
7239
0.000000 0.000000 6.400638
7240
7241
outcell: Cell vector modules (Ang) : 8.001509 7.999294 6.400638
7242
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
7243
outcell: Cell volume (Ang**3) : 409.6819
7244
New_DM. Step: 15
7245
Re-using DM from previous geometry...
7246
Extrapolating Density Matrix...
7247
New grid distribution: 1
7248
1 1: 25 1: 13 1: 5
7249
2 1: 25 1: 13 6: 10
7250
3 1: 25 1: 13 11: 15
7251
4 1: 25 1: 13 16: 20
7252
5 1: 25 14: 25 1: 5
7253
6 1: 25 14: 25 6: 10
7254
7 1: 25 14: 25 11: 15
7255
8 1: 25 14: 25 16: 20
7256
7257
InitMesh: MESH = 50 x 50 x 40 = 100000
7258
InitMesh: (bp) = 25 x 25 x 20 = 12500
7259
InitMesh: Mesh cutoff (required, used) = 100.000 107.919 Ry
7260
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
7261
New grid distribution: 2
7262
1 7: 25 6: 25 1: 6
7263
2 8: 25 1: 5 1: 6
7264
3 8: 25 1: 5 7: 20
7265
4 1: 7 1: 5 8: 20
7266
5 1: 6 6: 25 1: 6
7267
6 1: 7 1: 5 1: 7
7268
7 7: 25 6: 25 7: 20
7269
8 1: 6 6: 25 7: 20
7270
New grid distribution: 3
7271
1 16: 25 7: 25 1: 14
7272
2 1: 13 1: 6 1: 8
7273
3 1: 13 1: 6 9: 20
7274
4 16: 25 7: 25 15: 20
7275
5 1: 15 7: 25 1: 7
7276
6 14: 25 1: 6 1: 12
7277
7 1: 15 7: 25 8: 20
7278
8 14: 25 1: 6 13: 20
7279
Setting up quadratic distribution...
7280
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
7281
PhiOnMesh: Number of (b)points on node 0 = 2280
7282
PhiOnMesh: nlist on node 0 = 5049
7283
7284
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
7285
scf: 1 -465.8279 -465.8262 -465.8262 0.00039 -1.9373
7286
scf: 2 -465.8279 -465.8279 -465.8279 0.00020 -1.9407
7287
scf: 3 -465.8279 -465.8279 -465.8279 0.00007 -1.9392
7288
7289
SCF Convergence by dMax criterion
7290
max |DM_out - DM_in|: 0.00006545
7291
SCF cycle converged after 3 iterations
7292
7293
Using DM_out to compute the final energy and forces
7294
7295
siesta: E_KS(eV) = -465.8279
7296
7297
siesta: Atomic forces (eV/Ang):
7298
1 0.397886 -0.547412 -0.028261
7299
2 -0.020108 0.128609 -0.037197
7300
3 -0.417805 0.299987 -0.181976
7301
----------------------------------------
7302
Tot -0.040027 -0.118817 -0.247433
7303
----------------------------------------
7304
Max 0.547412
7305
Res 0.293403 sqrt( Sum f_i^2 / 3N )
7306
----------------------------------------
7307
Max 0.547412 constrained
7308
7309
Stress-tensor-Voigt (kbar): -1.56 -1.73 -1.01 0.40 -0.04 -0.67
7310
(Free)E + p*V (eV/cell) -465.4613
7311
Target enthalpy (eV/cell) -465.8279
7312
7313
siesta: Stress tensor (static) (eV/Ang**3):
7314
-0.000896 0.000406 -0.000318
7315
0.000405 -0.000664 0.000232
7316
-0.000317 0.000232 -0.000468
7317
7318
siesta: Pressure (static): 1.08323735 kBar
7319
7320
siesta: Stress tensor (total) (eV/Ang**3):
7321
-0.000971 0.000250 -0.000420
7322
0.000250 -0.001080 -0.000026
7323
-0.000420 -0.000026 -0.000634
7324
7325
siesta: Pressure (total): 1.43379209 kBar
7326
Anneal: Kinetic Energy= 9.9325057048090214E-003
7327
Anneal: Velocity scale factor = 0.99899949949937417
7328
Anneal: Cell scale factor = 1.0000020458132934
7329
7330
siesta: Temp_ion = 521.718 K
7331
7332
====================================
7333
Begin MD step = 16
7334
====================================
7335
7336
outcoor: Atomic coordinates (Ang):
7337
0.01039170 0.00587482 0.01182313 1 1 O
7338
0.65482365 0.72997266 0.02705181 2 2 H
7339
-0.83217898 0.35340324 -0.29166082 2 3 H
7340
7341
outcell: Unit cell vectors (Ang):
7342
8.001534 0.000000 0.000000
7343
0.000000 7.999322 0.000000
7344
0.000000 0.000000 6.400651
7345
7346
outcell: Cell vector modules (Ang) : 8.001534 7.999322 6.400651
7347
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
7348
outcell: Cell volume (Ang**3) : 409.6855
7349
New_DM. Step: 16
7350
Re-using DM from previous geometry...
7351
Extrapolating Density Matrix...
7352
New grid distribution: 1
7353
1 1: 25 1: 13 1: 5
7354
2 1: 25 1: 13 6: 10
7355
3 1: 25 1: 13 11: 15
7356
4 1: 25 1: 13 16: 20
7357
5 1: 25 14: 25 1: 5
7358
6 1: 25 14: 25 6: 10
7359
7 1: 25 14: 25 11: 15
7360
8 1: 25 14: 25 16: 20
7361
7362
InitMesh: MESH = 50 x 50 x 40 = 100000
7363
InitMesh: (bp) = 25 x 25 x 20 = 12500
7364
InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry
7365
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
7366
New grid distribution: 2
7367
1 7: 25 6: 25 1: 6
7368
2 8: 25 1: 5 1: 6
7369
3 8: 25 1: 5 7: 20
7370
4 1: 7 1: 5 8: 20
7371
5 1: 6 6: 25 1: 6
7372
6 1: 7 1: 5 1: 7
7373
7 7: 25 6: 25 7: 20
7374
8 1: 6 6: 25 7: 20
7375
New grid distribution: 3
7376
1 16: 25 7: 25 1: 14
7377
2 12: 25 1: 6 1: 12
7378
3 12: 25 1: 6 13: 20
7379
4 16: 25 7: 25 15: 20
7380
5 1: 15 7: 25 1: 7
7381
6 1: 11 1: 6 9: 20
7382
7 1: 15 7: 25 8: 20
7383
8 1: 11 1: 6 1: 8
7384
Setting up quadratic distribution...
7385
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
7386
PhiOnMesh: Number of (b)points on node 0 = 2280
7387
PhiOnMesh: nlist on node 0 = 5047
7388
7389
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
7390
scf: 1 -465.8273 -465.8260 -465.8260 0.00044 -1.9165
7391
scf: 2 -465.8273 -465.8273 -465.8273 0.00036 -1.9228
7392
scf: 3 -465.8273 -465.8273 -465.8273 0.00011 -1.9201
7393
scf: 4 -465.8273 -465.8273 -465.8273 0.00004 -1.9192
7394
7395
SCF Convergence by dMax criterion
7396
max |DM_out - DM_in|: 0.00003789
7397
SCF cycle converged after 4 iterations
7398
7399
Using DM_out to compute the final energy and forces
7400
7401
siesta: E_KS(eV) = -465.8273
7402
7403
siesta: Atomic forces (eV/Ang):
7404
1 0.415050 -0.494567 -0.031740
7405
2 -0.129138 0.066977 -0.053590
7406
3 -0.325220 0.304118 -0.163042
7407
----------------------------------------
7408
Tot -0.039308 -0.123471 -0.248372
7409
----------------------------------------
7410
Max 0.494567
7411
Res 0.272181 sqrt( Sum f_i^2 / 3N )
7412
----------------------------------------
7413
Max 0.494567 constrained
7414
7415
Stress-tensor-Voigt (kbar): -1.00 -1.53 -1.00 0.56 -0.03 -0.58
7416
(Free)E + p*V (eV/cell) -465.5269
7417
Target enthalpy (eV/cell) -465.8273
7418
7419
siesta: Stress tensor (static) (eV/Ang**3):
7420
-0.000541 0.000512 -0.000251
7421
0.000512 -0.000552 0.000240
7422
-0.000251 0.000240 -0.000454
7423
7424
siesta: Pressure (static): 0.82581120 kBar
7425
7426
siesta: Stress tensor (total) (eV/Ang**3):
7427
-0.000622 0.000349 -0.000360
7428
0.000349 -0.000956 -0.000017
7429
-0.000360 -0.000016 -0.000622
7430
7431
siesta: Pressure (total): 1.17490816 kBar
7432
Anneal: Kinetic Energy= 9.8509932194560928E-003
7433
Anneal: Velocity scale factor = 0.99899949949937417
7434
Anneal: Cell scale factor = 1.0000020090897479
7435
7436
siesta: Temp_ion = 517.437 K
7437
7438
====================================
7439
Begin MD step = 17
7440
====================================
7441
7442
outcoor: Atomic coordinates (Ang):
7443
0.01043189 0.00624649 0.01184416 1 1 O
7444
0.65675346 0.73134040 0.02818604 2 2 H
7445
-0.83532479 0.34591368 -0.29674904 2 3 H
7446
7447
outcell: Unit cell vectors (Ang):
7448
8.001550 0.000000 0.000000
7449
0.000000 7.999346 0.000000
7450
0.000000 0.000000 6.400664
7451
7452
outcell: Cell vector modules (Ang) : 8.001550 7.999346 6.400664
7453
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
7454
outcell: Cell volume (Ang**3) : 409.6884
7455
New_DM. Step: 17
7456
Re-using DM from previous geometry...
7457
Extrapolating Density Matrix...
7458
New grid distribution: 1
7459
1 1: 25 1: 13 1: 5
7460
2 1: 25 1: 13 6: 10
7461
3 1: 25 1: 13 11: 15
7462
4 1: 25 1: 13 16: 20
7463
5 1: 25 14: 25 1: 5
7464
6 1: 25 14: 25 6: 10
7465
7 1: 25 14: 25 11: 15
7466
8 1: 25 14: 25 16: 20
7467
7468
InitMesh: MESH = 50 x 50 x 40 = 100000
7469
InitMesh: (bp) = 25 x 25 x 20 = 12500
7470
InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry
7471
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
7472
New grid distribution: 2
7473
1 7: 25 6: 25 1: 6
7474
2 8: 25 1: 5 1: 6
7475
3 8: 25 1: 5 7: 20
7476
4 1: 7 1: 5 8: 20
7477
5 1: 6 6: 25 1: 7
7478
6 1: 7 1: 5 1: 7
7479
7 7: 25 6: 25 7: 20
7480
8 1: 6 6: 25 8: 20
7481
New grid distribution: 3
7482
1 16: 25 7: 25 1: 14
7483
2 12: 25 1: 6 1: 12
7484
3 12: 25 1: 6 13: 20
7485
4 16: 25 7: 25 15: 20
7486
5 1: 15 7: 25 1: 7
7487
6 1: 11 1: 6 9: 20
7488
7 1: 15 7: 25 8: 20
7489
8 1: 11 1: 6 1: 8
7490
Setting up quadratic distribution...
7491
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
7492
PhiOnMesh: Number of (b)points on node 0 = 2280
7493
PhiOnMesh: nlist on node 0 = 5042
7494
7495
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
7496
scf: 1 -465.8261 -465.8253 -465.8253 0.00027 -1.9001
7497
scf: 2 -465.8261 -465.8261 -465.8261 0.00015 -1.9027
7498
scf: 3 -465.8261 -465.8261 -465.8261 0.00005 -1.9016
7499
7500
SCF Convergence by dMax criterion
7501
max |DM_out - DM_in|: 0.00004739
7502
SCF cycle converged after 3 iterations
7503
7504
Using DM_out to compute the final energy and forces
7505
7506
siesta: E_KS(eV) = -465.8261
7507
7508
siesta: Atomic forces (eV/Ang):
7509
1 0.418148 -0.439799 -0.039619
7510
2 -0.235068 0.007638 -0.070391
7511
3 -0.220997 0.304446 -0.139110
7512
----------------------------------------
7513
Tot -0.037917 -0.127715 -0.249120
7514
----------------------------------------
7515
Max 0.439799
7516
Res 0.256253 sqrt( Sum f_i^2 / 3N )
7517
----------------------------------------
7518
Max 0.439799 constrained
7519
7520
Stress-tensor-Voigt (kbar): -0.40 -1.33 -0.97 0.71 -0.01 -0.46
7521
(Free)E + p*V (eV/cell) -465.5956
7522
Target enthalpy (eV/cell) -465.8261
7523
7524
siesta: Stress tensor (static) (eV/Ang**3):
7525
-0.000165 0.000608 -0.000173
7526
0.000608 -0.000440 0.000246
7527
-0.000173 0.000246 -0.000435
7528
7529
siesta: Pressure (static): 0.55514536 kBar
7530
7531
siesta: Stress tensor (total) (eV/Ang**3):
7532
-0.000250 0.000441 -0.000287
7533
0.000441 -0.000831 -0.000009
7534
-0.000287 -0.000009 -0.000607
7535
7536
siesta: Pressure (total): 0.90137468 kBar
7537
Anneal: Kinetic Energy= 9.7248148276227291E-003
7538
Anneal: Velocity scale factor = 0.99899949949937417
7539
Anneal: Cell scale factor = 1.0000019573521912
7540
7541
siesta: Temp_ion = 510.809 K
7542
7543
====================================
7544
Begin MD step = 18
7545
====================================
7546
7547
outcoor: Atomic coordinates (Ang):
7548
0.01048199 0.00660688 0.01186420 1 1 O
7549
0.65858953 0.73270803 0.02929133 2 2 H
7550
-0.83854708 0.33855432 -0.30187980 2 3 H
7551
7552
outcell: Unit cell vectors (Ang):
7553
8.001556 0.000000 0.000000
7554
0.000000 7.999367 0.000000
7555
0.000000 0.000000 6.400676
7556
7557
outcell: Cell vector modules (Ang) : 8.001556 7.999367 6.400676
7558
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
7559
outcell: Cell volume (Ang**3) : 409.6906
7560
New_DM. Step: 18
7561
Re-using DM from previous geometry...
7562
Extrapolating Density Matrix...
7563
New grid distribution: 1
7564
1 1: 25 1: 13 1: 5
7565
2 1: 25 1: 13 6: 10
7566
3 1: 25 1: 13 11: 15
7567
4 1: 25 1: 13 16: 20
7568
5 1: 25 14: 25 1: 5
7569
6 1: 25 14: 25 6: 10
7570
7 1: 25 14: 25 11: 15
7571
8 1: 25 14: 25 16: 20
7572
7573
InitMesh: MESH = 50 x 50 x 40 = 100000
7574
InitMesh: (bp) = 25 x 25 x 20 = 12500
7575
InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry
7576
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
7577
New grid distribution: 2
7578
1 7: 25 6: 25 1: 6
7579
2 8: 25 1: 5 1: 6
7580
3 8: 25 1: 5 7: 20
7581
4 1: 7 1: 5 8: 20
7582
5 1: 6 6: 25 1: 7
7583
6 1: 7 1: 5 1: 7
7584
7 7: 25 6: 25 7: 20
7585
8 1: 6 6: 25 8: 20
7586
New grid distribution: 3
7587
1 16: 25 7: 25 1: 14
7588
2 11: 25 1: 6 1: 13
7589
3 1: 10 1: 6 9: 20
7590
4 11: 25 1: 6 14: 20
7591
5 1: 15 7: 25 1: 7
7592
6 1: 10 1: 6 1: 8
7593
7 1: 15 7: 25 8: 20
7594
8 16: 25 7: 25 15: 20
7595
Setting up quadratic distribution...
7596
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
7597
PhiOnMesh: Number of (b)points on node 0 = 2280
7598
PhiOnMesh: nlist on node 0 = 5025
7599
7600
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
7601
scf: 1 -465.8243 -465.8239 -465.8239 0.00028 -1.8838
7602
scf: 2 -465.8243 -465.8243 -465.8243 0.00026 -1.8884
7603
scf: 3 -465.8243 -465.8243 -465.8243 0.00008 -1.8864
7604
7605
SCF Convergence by dMax criterion
7606
max |DM_out - DM_in|: 0.00007860
7607
SCF cycle converged after 3 iterations
7608
7609
Using DM_out to compute the final energy and forces
7610
7611
siesta: E_KS(eV) = -465.8243
7612
7613
siesta: Atomic forces (eV/Ang):
7614
1 0.407988 -0.385192 -0.051597
7615
2 -0.336094 -0.048176 -0.087289
7616
3 -0.107402 0.302157 -0.110392
7617
----------------------------------------
7618
Tot -0.035508 -0.131211 -0.249278
7619
----------------------------------------
7620
Max 0.407988
7621
Res 0.248419 sqrt( Sum f_i^2 / 3N )
7622
----------------------------------------
7623
Max 0.407988 constrained
7624
7625
Stress-tensor-Voigt (kbar): 0.22 -1.14 -0.94 0.84 -0.01 -0.33
7626
(Free)E + p*V (eV/cell) -465.6659
7627
Target enthalpy (eV/cell) -465.8243
7628
7629
siesta: Stress tensor (static) (eV/Ang**3):
7630
0.000224 0.000694 -0.000086
7631
0.000693 -0.000332 0.000249
7632
-0.000086 0.000249 -0.000412
7633
7634
siesta: Pressure (static): 0.27778935 kBar
7635
7636
siesta: Stress tensor (total) (eV/Ang**3):
7637
0.000136 0.000525 -0.000204
7638
0.000524 -0.000709 -0.000004
7639
-0.000203 -0.000003 -0.000587
7640
7641
siesta: Pressure (total): 0.61958179 kBar
7642
Anneal: Kinetic Energy= 9.5514277344565419E-003
7643
Anneal: Velocity scale factor = 0.99899949949937417
7644
Anneal: Cell scale factor = 1.0000018913157707
7645
7646
siesta: Temp_ion = 501.702 K
7647
7648
====================================
7649
Begin MD step = 19
7650
====================================
7651
7652
outcoor: Atomic coordinates (Ang):
7653
0.01054174 0.00695735 0.01188297 1 1 O
7654
0.66029374 0.73405438 0.03036133 2 2 H
7655
-0.84180258 0.33132403 -0.30704213 2 3 H
7656
7657
outcell: Unit cell vectors (Ang):
7658
8.001553 0.000000 0.000000
7659
0.000000 7.999385 0.000000
7660
0.000000 0.000000 6.400689
7661
7662
outcell: Cell vector modules (Ang) : 8.001553 7.999385 6.400689
7663
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
7664
outcell: Cell volume (Ang**3) : 409.6921
7665
New_DM. Step: 19
7666
Re-using DM from previous geometry...
7667
Extrapolating Density Matrix...
7668
New grid distribution: 1
7669
1 1: 25 1: 13 1: 5
7670
2 1: 25 1: 13 6: 10
7671
3 1: 25 1: 13 11: 15
7672
4 1: 25 1: 13 16: 20
7673
5 1: 25 14: 25 1: 5
7674
6 1: 25 14: 25 6: 10
7675
7 1: 25 14: 25 11: 15
7676
8 1: 25 14: 25 16: 20
7677
7678
InitMesh: MESH = 50 x 50 x 40 = 100000
7679
InitMesh: (bp) = 25 x 25 x 20 = 12500
7680
InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry
7681
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
7682
New grid distribution: 2
7683
1 7: 25 6: 25 1: 6
7684
2 8: 25 1: 5 1: 6
7685
3 8: 25 1: 5 7: 20
7686
4 1: 7 1: 5 8: 20
7687
5 1: 6 6: 25 1: 7
7688
6 1: 7 1: 5 1: 7
7689
7 7: 25 6: 25 7: 20
7690
8 1: 6 6: 25 8: 20
7691
New grid distribution: 3
7692
1 16: 25 7: 25 1: 14
7693
2 11: 25 1: 6 1: 13
7694
3 1: 10 1: 6 9: 20
7695
4 11: 25 1: 6 14: 20
7696
5 1: 15 7: 25 1: 7
7697
6 1: 10 1: 6 1: 8
7698
7 1: 15 7: 25 8: 20
7699
8 16: 25 7: 25 15: 20
7700
Setting up quadratic distribution...
7701
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
7702
PhiOnMesh: Number of (b)points on node 0 = 2280
7703
PhiOnMesh: nlist on node 0 = 5024
7704
7705
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
7706
scf: 1 -465.8218 -465.8219 -465.8219 0.00031 -1.8691
7707
scf: 2 -465.8218 -465.8218 -465.8218 0.00043 -1.8767
7708
scf: 3 -465.8218 -465.8218 -465.8218 0.00013 -1.8734
7709
scf: 4 -465.8218 -465.8218 -465.8218 0.00004 -1.8724
7710
7711
SCF Convergence by dMax criterion
7712
max |DM_out - DM_in|: 0.00003899
7713
SCF cycle converged after 4 iterations
7714
7715
Using DM_out to compute the final energy and forces
7716
7717
siesta: E_KS(eV) = -465.8218
7718
7719
siesta: Atomic forces (eV/Ang):
7720
1 0.385184 -0.331706 -0.067212
7721
2 -0.432050 -0.100648 -0.104198
7722
3 0.013686 0.297809 -0.077037
7723
----------------------------------------
7724
Tot -0.033181 -0.134545 -0.248448
7725
----------------------------------------
7726
Max 0.432050
7727
Res 0.250639 sqrt( Sum f_i^2 / 3N )
7728
----------------------------------------
7729
Max 0.432050 constrained
7730
7731
Stress-tensor-Voigt (kbar): 0.86 -0.95 -0.90 0.96 0.00 -0.17
7732
(Free)E + p*V (eV/cell) -465.7370
7733
Target enthalpy (eV/cell) -465.8218
7734
7735
siesta: Stress tensor (static) (eV/Ang**3):
7736
0.000621 0.000768 0.000010
7737
0.000767 -0.000228 0.000251
7738
0.000010 0.000251 -0.000386
7739
7740
siesta: Pressure (static): -0.00386428 kBar
7741
7742
siesta: Stress tensor (total) (eV/Ang**3):
7743
0.000534 0.000599 -0.000109
7744
0.000599 -0.000593 0.000001
7745
-0.000109 0.000001 -0.000562
7746
7747
siesta: Pressure (total): 0.33183269 kBar
7748
Anneal: Kinetic Energy= 9.3302512188261875E-003
7749
Anneal: Velocity scale factor = 0.99899949949937417
7750
Anneal: Cell scale factor = 1.0000018100314003
7751
7752
siesta: Temp_ion = 490.084 K
7753
7754
====================================
7755
Begin MD step = 20
7756
====================================
7757
7758
outcoor: Atomic coordinates (Ang):
7759
0.01061057 0.00729917 0.01190009 1 1 O
7760
0.66182995 0.73535963 0.03138969 2 2 H
7761
-0.84504530 0.32422093 -0.31222333 2 3 H
7762
7763
outcell: Unit cell vectors (Ang):
7764
8.001539 0.000000 0.000000
7765
0.000000 7.999400 0.000000
7766
0.000000 0.000000 6.400700
7767
7768
outcell: Cell vector modules (Ang) : 8.001539 7.999400 6.400700
7769
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
7770
outcell: Cell volume (Ang**3) : 409.6929
7771
New_DM. Step: 20
7772
Re-using DM from previous geometry...
7773
Extrapolating Density Matrix...
7774
New grid distribution: 1
7775
1 1: 25 1: 13 1: 5
7776
2 1: 25 1: 13 6: 10
7777
3 1: 25 1: 13 11: 15
7778
4 1: 25 1: 13 16: 20
7779
5 1: 25 14: 25 1: 5
7780
6 1: 25 14: 25 6: 10
7781
7 1: 25 14: 25 11: 15
7782
8 1: 25 14: 25 16: 20
7783
7784
InitMesh: MESH = 50 x 50 x 40 = 100000
7785
InitMesh: (bp) = 25 x 25 x 20 = 12500
7786
InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry
7787
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
7788
New grid distribution: 2
7789
1 7: 25 6: 25 1: 6
7790
2 8: 25 1: 5 1: 6
7791
3 8: 25 1: 5 7: 20
7792
4 1: 7 1: 5 8: 20
7793
5 1: 6 6: 25 1: 7
7794
6 1: 7 1: 5 1: 7
7795
7 7: 25 6: 25 7: 20
7796
8 1: 6 6: 25 8: 20
7797
New grid distribution: 3
7798
1 17: 25 7: 25 1: 14
7799
2 11: 25 1: 6 1: 13
7800
3 1: 10 1: 6 9: 20
7801
4 11: 25 1: 6 14: 20
7802
5 1: 16 7: 25 1: 7
7803
6 1: 10 1: 6 1: 8
7804
7 1: 16 7: 25 8: 20
7805
8 17: 25 7: 25 15: 20
7806
Setting up quadratic distribution...
7807
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
7808
PhiOnMesh: Number of (b)points on node 0 = 2280
7809
PhiOnMesh: nlist on node 0 = 5017
7810
7811
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
7812
scf: 1 -465.8187 -465.8192 -465.8192 0.00017 -1.8599
7813
scf: 2 -465.8187 -465.8187 -465.8187 0.00005 -1.8609
7814
7815
SCF Convergence by dMax criterion
7816
max |DM_out - DM_in|: 0.00004635
7817
SCF cycle converged after 2 iterations
7818
7819
Using DM_out to compute the final energy and forces
7820
7821
siesta: E_KS(eV) = -465.8187
7822
7823
siesta: Atomic forces (eV/Ang):
7824
1 0.351167 -0.282966 -0.085608
7825
2 -0.520296 -0.146730 -0.120998
7826
3 0.138115 0.292489 -0.040295
7827
----------------------------------------
7828
Tot -0.031013 -0.137207 -0.246902
7829
----------------------------------------
7830
Max 0.520296
7831
Res 0.263279 sqrt( Sum f_i^2 / 3N )
7832
----------------------------------------
7833
Max 0.520296 constrained
7834
7835
Stress-tensor-Voigt (kbar): 1.49 -0.78 -0.86 1.07 0.01 -0.01
7836
(Free)E + p*V (eV/cell) -465.8068
7837
Target enthalpy (eV/cell) -465.8187
7838
7839
siesta: Stress tensor (static) (eV/Ang**3):
7840
0.001017 0.000831 0.000111
7841
0.000830 -0.000134 0.000252
7842
0.000112 0.000252 -0.000356
7843
7844
siesta: Pressure (static): -0.28137912 kBar
7845
7846
siesta: Stress tensor (total) (eV/Ang**3):
7847
0.000932 0.000666 -0.000007
7848
0.000666 -0.000485 0.000006
7849
-0.000007 0.000006 -0.000534
7850
7851
siesta: Pressure (total): 0.04654341 kBar
7852
Anneal: Kinetic Energy= 9.0633675769930117E-003
7853
Anneal: Velocity scale factor = 0.99899949949937417
7854
Anneal: Cell scale factor = 1.0000017163270158
7855
7856
siesta: Temp_ion = 476.066 K
7857
7858
siesta: Program's energy decomposition (eV):
7859
siesta: Ebs = -102.983557
7860
siesta: Eions = 815.854478
7861
siesta: Ena = 175.064119
7862
siesta: Ekin = 352.575707
7863
siesta: Enl = -62.713800
7864
siesta: DEna = -2.816622
7865
siesta: DUscf = 0.767913
7866
siesta: DUext = 0.000000
7867
siesta: Exc = -112.841513
7868
siesta: eta*DQ = 0.000000
7869
siesta: Emadel = 0.000000
7870
siesta: Emeta = 0.000000
7871
siesta: Emolmec = 0.000000
7872
siesta: Ekinion = 0.123068
7873
siesta: Eharris = -465.695607
7874
siesta: Etot = -465.695607
7875
siesta: FreeEng = -465.695607
7876
7877
siesta: Final energy (eV):
7878
siesta: Band Struct. = -102.983557
7879
siesta: Kinetic = 352.575707
7880
siesta: Hartree = 414.842883
7881
siesta: Ext. field = 0.000000
7882
siesta: Exch.-corr. = -112.841513
7883
siesta: Ion-electron = -1137.385634
7884
siesta: Ion-ion = 16.989882
7885
siesta: Ekinion = 0.123068
7886
siesta: Total = -465.695607
7887
7888
siesta: Atomic forces (eV/Ang):
7889
siesta: 1 0.351167 -0.282966 -0.085608
7890
siesta: 2 -0.520296 -0.146730 -0.120998
7891
siesta: 3 0.138115 0.292489 -0.040295
7892
siesta: ----------------------------------------
7893
siesta: Tot -0.031013 -0.137207 -0.246902
7894
7895
siesta: Stress tensor (static) (eV/Ang**3):
7896
siesta: 0.001017 0.000831 0.000111
7897
siesta: 0.000830 -0.000134 0.000252
7898
siesta: 0.000112 0.000252 -0.000356
7899
7900
siesta: Cell volume = 409.692885 Ang**3
7901
7902
siesta: Pressure (static):
7903
siesta: Solid Molecule Units
7904
siesta: -0.00000191 0.00000198 Ry/Bohr**3
7905
siesta: -0.00017562 0.00018223 eV/Ang**3
7906
siesta: -0.28137912 0.29196758 kBar
7907
(Free)E+ p_basis*V_orbitals = -465.233507
7908
(Free)Eharris+ p_basis*V_orbitals = -465.233508
7909
7910
siesta: Electric dipole (a.u.) = -0.096187 0.492047 -0.144712
7911
siesta: Electric dipole (Debye) = -0.244483 1.250660 -0.367822
7912
>> End of run: 10-JUN-2018 20:55:15
7913
Job completed
7914
Siesta Version : siesta-4.0--578
7915
Architecture : x86_64-linux-n-62-25-35
7916
Compiler version: GNU Fortran (GCC) 7.3.0
7917
Compiler flags : mpif90 -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizationns -funroll-loops -fprefetch-loop-arrays -fno-second-underscore
7918
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
7919
PARALLEL version
7920
NetCDF support
7921
7922
* Running on 8 nodes in parallel
7923
>> Start of run: 10-JUN-2018 20:55:16
7924
7925
***********************
7926
* WELCOME TO SIESTA *
7927
***********************
7928
7929
reinit: Reading from standard input
7930
************************** Dump of input data file ****************************
7931
SystemName Water molecule -- md anneal
7932
SystemLabel h2o
7933
NumberOfAtoms 3
7934
NumberOfSpecies 2
7935
MeshCutoff 100 Ry
7936
%block ChemicalSpeciesLabel
7937
1 8 O # Species index, atomic number, species label
7938
2 1 H
7939
%endblock ChemicalSpeciesLabel
7940
LatticeConstant 8.0 Ang
7941
%block LatticeVectors
7942
1.0 0.0 0.0
7943
0.0 1.0 0.0
7944
0.0 0.0 0.8
7945
%endblock LatticeVectors
7946
AtomicCoordinatesFormat Ang
7947
%block AtomicCoordinatesAndAtomicSpecies
7948
0.000 0.000 0.000 1
7949
0.757 0.586 0.000 2
7950
-0.757 0.586 0.000 2
7951
%endblock AtomicCoordinatesAndAtomicSpecies
7952
Solution.Method diagon
7953
MeshCutoff 100 Ry
7954
WriteCoorStep .true.
7955
WriteForces .true.
7956
WriteMDHistory .true.
7957
MD.UseSaveXV T
7958
MD.TypeOfRun Anneal
7959
MD.InitialTemperature 600 K
7960
MD.TargetTemperature 0 K
7961
MD.Initial.Time.Step 1
7962
MD.Final.Time.Step 20
7963
MD.Length.Time.Step 0.2 fs
7964
************************** End of input data file *****************************
7965
7966
reinit: -----------------------------------------------------------------------
7967
reinit: System Name: Water molecule -- md anneal
7968
reinit: -----------------------------------------------------------------------
7969
reinit: System Label: h2o
7970
reinit: -----------------------------------------------------------------------
7971
7972
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
7973
Species number: 1 Label: O Atomic number: 8
7974
Species number: 2 Label: H Atomic number: 1
7975
Ground state valence configuration: 2s02 2p04
7976
Reading pseudopotential information in formatted form from O.psf
7977
7978
Valence configuration for pseudopotential generation:
7979
2s( 2.00) rc: 1.14
7980
2p( 4.00) rc: 1.14
7981
3d( 0.00) rc: 1.14
7982
4f( 0.00) rc: 1.14
7983
Ground state valence configuration: 1s01
7984
Reading pseudopotential information in formatted form from H.psf
7985
7986
Valence configuration for pseudopotential generation:
7987
1s( 1.00) rc: 1.25
7988
2p( 0.00) rc: 1.25
7989
3d( 0.00) rc: 1.25
7990
4f( 0.00) rc: 1.25
7991
For O, standard SIESTA heuristics set lmxkb to 3
7992
(one more than the basis l, including polarization orbitals).
7993
Use PS.lmax or PS.KBprojectors blocks to override.
7994
For H, standard SIESTA heuristics set lmxkb to 2
7995
(one more than the basis l, including polarization orbitals).
7996
Use PS.lmax or PS.KBprojectors blocks to override.
7997
7998
<basis_specs>
7999
===============================================================================
8000
O Z= 8 Mass= 16.000 Charge= 0.17977+309
8001
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
8002
L=0 Nsemic=0 Cnfigmx=2
8003
n=1 nzeta=2 polorb=0
8004
splnorm: 0.15000
8005
vcte: 0.0000
8006
rinn: 0.0000
8007
qcoe: 0.0000
8008
qyuk: 0.0000
8009
qwid: 0.10000E-01
8010
rcs: 0.0000 0.0000
8011
lambdas: 1.0000 1.0000
8012
L=1 Nsemic=0 Cnfigmx=2
8013
n=1 nzeta=2 polorb=1
8014
splnorm: 0.15000
8015
vcte: 0.0000
8016
rinn: 0.0000
8017
qcoe: 0.0000
8018
qyuk: 0.0000
8019
qwid: 0.10000E-01
8020
rcs: 0.0000 0.0000
8021
lambdas: 1.0000 1.0000
8022
-------------------------------------------------------------------------------
8023
L=0 Nkbl=1 erefs: 0.17977+309
8024
L=1 Nkbl=1 erefs: 0.17977+309
8025
L=2 Nkbl=1 erefs: 0.17977+309
8026
L=3 Nkbl=1 erefs: 0.17977+309
8027
===============================================================================
8028
</basis_specs>
8029
8030
atom: Called for O (Z = 8)
8031
8032
read_vps: Pseudopotential generation method:
8033
read_vps: ATM3 Troullier-Martins
8034
Total valence charge: 6.00000
8035
8036
xc_check: Exchange-correlation functional:
8037
xc_check: Ceperley-Alder
8038
V l=0 = -2*Zval/r beyond r= 1.1278
8039
V l=1 = -2*Zval/r beyond r= 1.1278
8040
V l=2 = -2*Zval/r beyond r= 1.1278
8041
V l=3 = -2*Zval/r beyond r= 1.1138
8042
All V_l potentials equal beyond r= 1.1278
8043
This should be close to max(r_c) in ps generation
8044
All pots = -2*Zval/r beyond r= 1.1278
8045
8046
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
8047
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
8048
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
8049
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
8050
GHOST: No ghost state for L = 0
8051
GHOST: No ghost state for L = 1
8052
GHOST: No ghost state for L = 2
8053
GHOST: No ghost state for L = 3
8054
8055
KBgen: Kleinman-Bylander projectors:
8056
l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910
8057
l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047
8058
l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484
8059
l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344
8060
8061
KBgen: Total number of Kleinman-Bylander projectors: 16
8062
atom: -------------------------------------------------------------------------
8063
8064
atom: SANKEY-TYPE ORBITALS:
8065
atom: Selected multiple-zeta basis: split
8066
8067
SPLIT: Orbitals with angular momentum L= 0
8068
8069
SPLIT: Basis orbitals for state 2s
8070
8071
SPLIT: PAO cut-off radius determined from an
8072
SPLIT: energy shift= 0.020000 Ry
8073
8074
izeta = 1
8075
lambda = 1.000000
8076
rc = 3.305093
8077
energy = -1.723766
8078
kinetic = 1.614911
8079
potential(screened) = -3.338677
8080
potential(ionic) = -11.304675
8081
8082
izeta = 2
8083
rmatch = 2.510382
8084
splitnorm = 0.150000
8085
energy = -1.471299
8086
kinetic = 2.446434
8087
potential(screened) = -3.917732
8088
potential(ionic) = -12.476133
8089
8090
SPLIT: Orbitals with angular momentum L= 1
8091
8092
SPLIT: Basis orbitals for state 2p
8093
8094
SPLIT: PAO cut-off radius determined from an
8095
SPLIT: energy shift= 0.020000 Ry
8096
8097
izeta = 1
8098
lambda = 1.000000
8099
rc = 3.937239
8100
energy = -0.658841
8101
kinetic = 5.005986
8102
potential(screened) = -5.664827
8103
potential(ionic) = -13.452360
8104
8105
izeta = 2
8106
rmatch = 2.541963
8107
splitnorm = 0.150000
8108
energy = -0.367441
8109
kinetic = 7.530509
8110
potential(screened) = -7.897949
8111
potential(ionic) = -16.611953
8112
8113
POLgen: Perturbative polarization orbital with L= 2
8114
8115
POLgen: Polarization orbital for state 2p
8116
8117
izeta = 1
8118
rc = 3.937239
8119
energy = 2.398520
8120
kinetic = 4.716729
8121
potential(screened) = -2.318209
8122
potential(ionic) = -8.603170
8123
atom: Total number of Sankey-type orbitals: 13
8124
8125
atm_pop: Valence configuration (for local Pseudopot. screening):
8126
2s( 2.00)
8127
2p( 4.00)
8128
Vna: chval, zval: 6.00000 6.00000
8129
8130
Vna: Cut-off radius for the neutral-atom potential: 3.937239
8131
8132
atom: _________________________________________________________________________
8133
8134
<basis_specs>
8135
===============================================================================
8136
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
8137
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
8138
L=0 Nsemic=0 Cnfigmx=1
8139
n=1 nzeta=2 polorb=1
8140
splnorm: 0.15000
8141
vcte: 0.0000
8142
rinn: 0.0000
8143
qcoe: 0.0000
8144
qyuk: 0.0000
8145
qwid: 0.10000E-01
8146
rcs: 0.0000 0.0000
8147
lambdas: 1.0000 1.0000
8148
-------------------------------------------------------------------------------
8149
L=0 Nkbl=1 erefs: 0.17977+309
8150
L=1 Nkbl=1 erefs: 0.17977+309
8151
L=2 Nkbl=1 erefs: 0.17977+309
8152
===============================================================================
8153
</basis_specs>
8154
8155
atom: Called for H (Z = 1)
8156
8157
read_vps: Pseudopotential generation method:
8158
read_vps: ATM3 Troullier-Martins
8159
Total valence charge: 1.00000
8160
8161
xc_check: Exchange-correlation functional:
8162
xc_check: Ceperley-Alder
8163
V l=0 = -2*Zval/r beyond r= 1.2343
8164
V l=1 = -2*Zval/r beyond r= 1.2189
8165
V l=2 = -2*Zval/r beyond r= 1.2189
8166
All V_l potentials equal beyond r= 1.2343
8167
This should be close to max(r_c) in ps generation
8168
All pots = -2*Zval/r beyond r= 1.2343
8169
8170
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
8171
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
8172
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
8173
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
8174
GHOST: No ghost state for L = 0
8175
GHOST: No ghost state for L = 1
8176
GHOST: No ghost state for L = 2
8177
8178
KBgen: Kleinman-Bylander projectors:
8179
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
8180
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
8181
l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281
8182
8183
KBgen: Total number of Kleinman-Bylander projectors: 9
8184
atom: -------------------------------------------------------------------------
8185
8186
atom: SANKEY-TYPE ORBITALS:
8187
atom: Selected multiple-zeta basis: split
8188
8189
SPLIT: Orbitals with angular momentum L= 0
8190
8191
SPLIT: Basis orbitals for state 1s
8192
8193
SPLIT: PAO cut-off radius determined from an
8194
SPLIT: energy shift= 0.020000 Ry
8195
8196
izeta = 1
8197
lambda = 1.000000
8198
rc = 4.828263
8199
energy = -0.449375
8200
kinetic = 0.929372
8201
potential(screened) = -1.378747
8202
potential(ionic) = -1.915047
8203
8204
izeta = 2
8205
rmatch = 3.854947
8206
splitnorm = 0.150000
8207
energy = -0.336153
8208
kinetic = 1.505294
8209
potential(screened) = -1.841447
8210
potential(ionic) = -2.413582
8211
8212
POLgen: Perturbative polarization orbital with L= 1
8213
8214
POLgen: Polarization orbital for state 1s
8215
8216
izeta = 1
8217
rc = 4.828263
8218
energy = 0.706972
8219
kinetic = 1.396397
8220
potential(screened) = -0.689424
8221
potential(ionic) = -1.169792
8222
atom: Total number of Sankey-type orbitals: 5
8223
8224
atm_pop: Valence configuration (for local Pseudopot. screening):
8225
1s( 1.00)
8226
Vna: chval, zval: 1.00000 1.00000
8227
8228
Vna: Cut-off radius for the neutral-atom potential: 4.828263
8229
8230
atom: _________________________________________________________________________
8231
8232
prinput: Basis input ----------------------------------------------------------
8233
8234
PAO.BasisType split
8235
8236
%block ChemicalSpeciesLabel
8237
1 8 O # Species index, atomic number, species label
8238
2 1 H # Species index, atomic number, species label
8239
%endblock ChemicalSpeciesLabel
8240
8241
%block PAO.Basis # Define Basis set
8242
O 2 # Species label, number of l-shells
8243
n=2 0 2 # n, l, Nzeta
8244
3.305 2.510
8245
1.000 1.000
8246
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
8247
3.937 2.542
8248
1.000 1.000
8249
H 1 # Species label, number of l-shells
8250
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
8251
4.828 3.855
8252
1.000 1.000
8253
%endblock PAO.Basis
8254
8255
prinput: ----------------------------------------------------------------------
8256
8257
Dumping basis to NetCDF file O.ion.nc
8258
Dumping basis to NetCDF file H.ion.nc
8259
coor: Atomic-coordinates input format = Cartesian coordinates
8260
coor: (in Angstroms)
8261
8262
ioxv: Reading coordinates and velocities from file
8263
! Info in XV file prevails over previous structure input
8264
8265
siesta: Atomic coordinates (Bohr) and species
8266
siesta: 0.02020 0.01443 0.02252 1 1
8267
siesta: 1.25320 1.39198 0.06117 2 2
8268
siesta: -1.60292 0.59950 -0.59982 2 3
8269
8270
siesta: System type = molecule
8271
8272
initatomlists: Number of atoms, orbitals, and projectors: 3 23 34
8273
8274
siesta: ******************** Simulation parameters ****************************
8275
siesta:
8276
siesta: The following are some of the parameters of the simulation.
8277
siesta: A complete list of the parameters used, including default values,
8278
siesta: can be found in file out.fdf
8279
siesta:
8280
redata: Non-Collinear-spin run = F
8281
redata: SpinPolarized (Up/Down) run = F
8282
redata: Number of spin components = 1
8283
redata: Long output = F
8284
redata: Number of Atomic Species = 2
8285
redata: Charge density info will appear in .RHO file
8286
redata: Write Mulliken Pop. = NO
8287
redata: Matel table size (NRTAB) = 1024
8288
redata: Mesh Cutoff = 100.0000 Ry
8289
redata: Net charge of the system = 0.0000 |e|
8290
redata: Min. number of SCF Iter = 0
8291
redata: Max. number of SCF Iter = 50
8292
redata: Mix DM or H after convergence = F
8293
redata: Recompute H after scf cycle = F
8294
redata: Mixing is linear
8295
redata: Mix DM in first SCF step ? = F
8296
redata: Write Pulay info on disk? = F
8297
redata: Discard 1st Pulay DM after kick = F
8298
redata: New DM Mixing Weight = 0.2500
8299
redata: New DM Occupancy tolerance = 0.000000000001
8300
redata: No kicks to SCF
8301
redata: DM Mixing Weight for Kicks = 0.5000
8302
redata: DM Tolerance for SCF = 0.000100
8303
redata: Require (free) Energy convergence in SCF = F
8304
redata: DM (free)Energy tolerance for SCF = 0.000010 eV
8305
redata: Require Harris convergence for SCF = F
8306
redata: DM Harris energy tolerance for SCF = 0.000010 eV
8307
redata: Using Saved Data (generic) = F
8308
redata: Use continuation files for DM = F
8309
redata: Neglect nonoverlap interactions = F
8310
redata: Method of Calculation = Diagonalization
8311
redata: Divide and Conquer = T
8312
redata: Electronic Temperature = 0.0019 Ry
8313
redata: Fix the spin of the system = F
8314
redata: Dynamics option = Annealing MD run
8315
redata: Initial MD time step = 1
8316
redata: Final MD time step = 20
8317
redata: Length of MD time step = 0.2000 fs
8318
redata: Initial Temperature of MD run = 600.0000 K
8319
redata: Annealing Option = Temperature and Pressure
8320
redata: Target Temperature = 0.0000 Kelvin
8321
redata: Target Pressure = 0.0000 Ry/Bohr**3
8322
redata: Annealing Relaxation Time = 100.0000 fs
8323
redata: Approx. Bulk Modulus = 0.0068 Ry/Bohr**3
8324
redata: ***********************************************************************
8325
Total number of electrons: 8.000000
8326
Total ionic charge: 8.000000
8327
8328
* ProcessorY, Blocksize: 2 3
8329
8330
8331
* Orbital distribution balance (max,min): 3 2
8332
8333
Kpoints in: 1 . Kpoints trimmed: 1
8334
8335
siesta: k-grid: Number of k-points = 1
8336
siesta: k-grid: Cutoff (effective) = 3.200 Ang
8337
siesta: k-grid: Supercell and displacements
8338
siesta: k-grid: 1 0 0 0.000
8339
siesta: k-grid: 0 1 0 0.000
8340
siesta: k-grid: 0 0 1 0.000
8341
8342
====================================
8343
Begin MD step = 1
8344
====================================
8345
8346
outcoor: Atomic coordinates (Ang):
8347
0.01068765 0.00763354 0.01191513 1 1 O
8348
0.66316503 0.73660641 0.03237015 2 2 H
8349
-0.84822807 0.31724275 -0.31740942 2 3 H
8350
8351
outcell: Unit cell vectors (Ang):
8352
8.001515 0.000000 0.000000
8353
0.000000 7.999412 0.000000
8354
0.000000 0.000000 6.400711
8355
8356
outcell: Cell vector modules (Ang) : 8.001515 7.999412 6.400711
8357
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
8358
outcell: Cell volume (Ang**3) : 409.6930
8359
New_DM. Step: 1
8360
Initializing Density Matrix...
8361
New grid distribution: 1
8362
1 1: 25 1: 13 1: 5
8363
2 1: 25 1: 13 6: 10
8364
3 1: 25 1: 13 11: 15
8365
4 1: 25 1: 13 16: 20
8366
5 1: 25 14: 25 1: 5
8367
6 1: 25 14: 25 6: 10
8368
7 1: 25 14: 25 11: 15
8369
8 1: 25 14: 25 16: 20
8370
8371
InitMesh: MESH = 50 x 50 x 40 = 100000
8372
InitMesh: (bp) = 25 x 25 x 20 = 12500
8373
InitMesh: Mesh cutoff (required, used) = 100.000 107.919 Ry
8374
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
8375
New grid distribution: 2
8376
1 7: 25 6: 25 1: 6
8377
2 8: 25 1: 5 1: 6
8378
3 8: 25 1: 5 7: 20
8379
4 1: 7 1: 5 8: 20
8380
5 1: 6 6: 25 1: 7
8381
6 1: 7 1: 5 1: 7
8382
7 7: 25 6: 25 7: 20
8383
8 1: 6 6: 25 8: 20
8384
New grid distribution: 3
8385
1 17: 25 7: 25 1: 14
8386
2 11: 25 1: 6 1: 13
8387
3 1: 10 1: 6 9: 20
8388
4 11: 25 1: 6 14: 20
8389
5 1: 16 7: 25 1: 7
8390
6 1: 10 1: 6 1: 8
8391
7 1: 16 7: 25 8: 20
8392
8 17: 25 7: 25 15: 20
8393
Setting up quadratic distribution...
8394
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
8395
PhiOnMesh: Number of (b)points on node 0 = 2280
8396
PhiOnMesh: nlist on node 0 = 5024
8397
8398
stepf: Fermi-Dirac step function
8399
8400
siesta: Program's energy decomposition (eV):
8401
siesta: Ebs = -122.336467
8402
siesta: Eions = 815.854478
8403
siesta: Ena = 175.053264
8404
siesta: Ekin = 341.667406
8405
siesta: Enl = -52.608741
8406
siesta: DEna = -0.000003
8407
siesta: DUscf = 0.000000
8408
siesta: DUext = 0.000000
8409
siesta: Exc = -109.640169
8410
siesta: eta*DQ = 0.000000
8411
siesta: Emadel = 0.000000
8412
siesta: Emeta = 0.000000
8413
siesta: Emolmec = 0.000000
8414
siesta: Ekinion = 0.000000
8415
siesta: Eharris = -466.534757
8416
siesta: Etot = -461.382721
8417
siesta: FreeEng = -461.382721
8418
8419
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
8420
scf: 1 -466.5348 -461.3827 -461.3827 1.45699 -4.1151
8421
timer: Routine,Calls,Time,% = IterSCF 1 0.019 1.53
8422
scf: 2 -467.2650 -465.0078 -465.0078 0.20577 0.5079
8423
scf: 3 -465.9225 -465.3062 -465.3062 0.05599 -1.2409
8424
scf: 4 -465.8246 -465.4413 -465.4413 0.01798 -1.6975
8425
scf: 5 -465.8161 -465.5355 -465.5355 0.00861 -1.8202
8426
scf: 6 -465.8152 -465.6055 -465.6055 0.00492 -1.8508
8427
scf: 7 -465.8150 -465.6579 -465.6579 0.00368 -1.8566
8428
scf: 8 -465.8150 -465.6972 -465.6972 0.00287 -1.8562
8429
scf: 9 -465.8150 -465.7266 -465.7266 0.00217 -1.8548
8430
scf: 10 -465.8150 -465.7487 -465.7487 0.00162 -1.8535
8431
scf: 11 -465.8150 -465.7653 -465.7653 0.00120 -1.8526
8432
scf: 12 -465.8150 -465.7777 -465.7777 0.00090 -1.8519
8433
scf: 13 -465.8150 -465.7870 -465.7870 0.00067 -1.8515
8434
scf: 14 -465.8150 -465.7940 -465.7940 0.00050 -1.8512
8435
scf: 15 -465.8150 -465.7993 -465.7993 0.00038 -1.8510
8436
scf: 16 -465.8150 -465.8032 -465.8032 0.00028 -1.8509
8437
scf: 17 -465.8150 -465.8061 -465.8061 0.00021 -1.8508
8438
scf: 18 -465.8150 -465.8083 -465.8083 0.00016 -1.8508
8439
scf: 19 -465.8150 -465.8100 -465.8100 0.00012 -1.8507
8440
scf: 20 -465.8150 -465.8112 -465.8112 0.00009 -1.8507
8441
8442
SCF Convergence by dMax criterion
8443
max |DM_out - DM_in|: 0.00009126
8444
SCF cycle converged after 20 iterations
8445
8446
Using DM_out to compute the final energy and forces
8447
8448
siesta: E_KS(eV) = -465.8150
8449
8450
siesta: E_KS - E_eggbox = -465.8150
8451
8452
siesta: Atomic forces (eV/Ang):
8453
1 0.308381 -0.239197 -0.106296
8454
2 -0.601140 -0.187758 -0.137402
8455
3 0.263088 0.286646 -0.001401
8456
----------------------------------------
8457
Tot -0.029671 -0.140309 -0.245100
8458
----------------------------------------
8459
Max 0.601140
8460
Res 0.284897 sqrt( Sum f_i^2 / 3N )
8461
----------------------------------------
8462
Max 0.601140 constrained
8463
8464
Stress-tensor-Voigt (kbar): 2.12 -0.62 -0.80 1.16 0.02 0.16
8465
(Free)E + p*V (eV/cell) -465.8742
8466
Target enthalpy (eV/cell) -465.8150
8467
8468
siesta: Stress tensor (static) (eV/Ang**3):
8469
0.001404 0.000884 0.000216
8470
0.000884 -0.000049 0.000252
8471
0.000216 0.000252 -0.000324
8472
8473
siesta: Pressure (static): -0.55012071 kBar
8474
8475
siesta: Stress tensor (total) (eV/Ang**3):
8476
0.001324 0.000725 0.000101
8477
0.000725 -0.000388 0.000011
8478
0.000101 0.000011 -0.000502
8479
8480
siesta: Pressure (total): -0.23157843 kBar
8481
Anneal: Kinetic Energy= 8.7557551832930375E-003
8482
Anneal: Velocity scale factor = 0.99899949949937417
8483
Anneal: Cell scale factor = 1.0000016113507286
8484
8485
siesta: Temp_ion = 459.908 K
8486
8487
====================================
8488
Begin MD step = 2
8489
====================================
8490
8491
outcoor: Atomic coordinates (Ang):
8492
0.01077193 0.00796151 0.01192759 1 1 O
8493
0.66426878 0.73777931 0.03329657 2 2 H
8494
-0.85130368 0.31038706 -0.32258564 2 3 H
8495
8496
outcell: Unit cell vectors (Ang):
8497
8.001481 0.000000 0.000000
8498
0.000000 7.999422 0.000000
8499
0.000000 0.000000 6.400721
8500
8501
outcell: Cell vector modules (Ang) : 8.001481 7.999422 6.400721
8502
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
8503
outcell: Cell volume (Ang**3) : 409.6924
8504
New_DM. Step: 2
8505
Re-using DM from previous geometry...
8506
Re-using DM without extrapolation for lack of history
8507
New grid distribution: 1
8508
1 1: 25 1: 13 1: 5
8509
2 1: 25 1: 13 6: 10
8510
3 1: 25 1: 13 11: 15
8511
4 1: 25 1: 13 16: 20
8512
5 1: 25 14: 25 1: 5
8513
6 1: 25 14: 25 6: 10
8514
7 1: 25 14: 25 11: 15
8515
8 1: 25 14: 25 16: 20
8516
8517
InitMesh: MESH = 50 x 50 x 40 = 100000
8518
InitMesh: (bp) = 25 x 25 x 20 = 12500
8519
InitMesh: Mesh cutoff (required, used) = 100.000 107.920 Ry
8520
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
8521
New grid distribution: 2
8522
1 7: 25 6: 25 1: 6
8523
2 8: 25 1: 5 1: 6
8524
3 8: 25 1: 5 7: 20
8525
4 1: 7 1: 5 8: 20
8526
5 1: 6 6: 25 1: 7
8527
6 1: 7 1: 5 1: 7
8528
7 7: 25 6: 25 7: 20
8529
8 1: 6 6: 25 8: 20
8530
New grid distribution: 3
8531
1 16: 25 7: 25 1: 14
8532
2 11: 25 1: 6 1: 13
8533
3 1: 10 1: 6 9: 20
8534
4 11: 25 1: 6 14: 20
8535
5 1: 15 7: 25 1: 7
8536
6 1: 10 1: 6 1: 8
8537
7 1: 15 7: 25 8: 20
8538
8 16: 25 7: 25 15: 20
8539
Setting up quadratic distribution...
8540
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
8541
PhiOnMesh: Number of (b)points on node 0 = 2280
8542
PhiOnMesh: nlist on node 0 = 5009
8543
8544
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
8545
scf: 1 -465.8109 -465.7921 -465.7921 0.00558 -1.8420
8546
scf: 2 -465.8108 -465.8108 -465.8108 0.00060 -1.8440
8547
scf: 3 -465.8108 -465.8108 -465.8108 0.00036 -1.8426
8548
scf: 4 -465.8108 -465.8108 -465.8108 0.00024 -1.8424
8549
scf: 5 -465.8108 -465.8108 -465.8108 0.00017 -1.8424
8550
scf: 6 -465.8108 -465.8108 -465.8108 0.00012 -1.8425
8551
scf: 7 -465.8108 -465.8108 -465.8108 0.00008 -1.8426
8552
8553
SCF Convergence by dMax criterion
8554
max |DM_out - DM_in|: 0.00008286
8555
SCF cycle converged after 7 iterations
8556
8557
Using DM_out to compute the final energy and forces
8558
8559
siesta: E_KS(eV) = -465.8108
8560
8561
siesta: Atomic forces (eV/Ang):
8562
1 0.257430 -0.203823 -0.128456
8563
2 -0.672594 -0.221008 -0.153429
8564
3 0.386675 0.280869 0.038820
8565
----------------------------------------
8566
Tot -0.028489 -0.143962 -0.243065
8567
----------------------------------------
8568
Max 0.672594
8569
Res 0.312516 sqrt( Sum f_i^2 / 3N )
8570
----------------------------------------
8571
Max 0.672594 constrained
8572
8573
Stress-tensor-Voigt (kbar): 2.73 -0.49 -0.75 1.25 0.03 0.34
8574
(Free)E + p*V (eV/cell) -465.9384
8575
Target enthalpy (eV/cell) -465.8108
8576
8577
siesta: Stress tensor (static) (eV/Ang**3):
8578
0.001779 0.000927 0.000325
8579
0.000928 0.000021 0.000253
8580
0.000325 0.000253 -0.000290
8581
8582
siesta: Pressure (static): -0.80663956 kBar
8583
8584
siesta: Stress tensor (total) (eV/Ang**3):
8585
0.001707 0.000777 0.000214
8586
0.000777 -0.000305 0.000016
8587
0.000214 0.000016 -0.000467
8588
8589
siesta: Pressure (total): -0.49890843 kBar
8590
Anneal: Kinetic Energy= 8.4147794387215268E-003
8591
Anneal: Velocity scale factor = 0.99899949949937417
8592
Anneal: Cell scale factor = 1.0000014957246128
8593
8594
siesta: Temp_ion = 441.998 K
8595
8596
====================================
8597
Begin MD step = 3
8598
====================================
8599
8600
outcoor: Atomic coordinates (Ang):
8601
0.01086220 0.00828396 0.01193695 1 1 O
8602
0.66511457 0.73886592 0.03416299 2 2 H
8603
-0.85422550 0.30365143 -0.32773678 2 3 H
8604
8605
outcell: Unit cell vectors (Ang):
8606
8.001437 0.000000 0.000000
8607
0.000000 7.999429 0.000000
8608
0.000000 0.000000 6.400731
8609
8610
outcell: Cell vector modules (Ang) : 8.001437 7.999429 6.400731
8611
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
8612
outcell: Cell volume (Ang**3) : 409.6911
8613
New_DM. Step: 3
8614
Re-using DM from previous geometry...
8615
Extrapolating Density Matrix...
8616
New grid distribution: 1
8617
1 1: 25 1: 13 1: 5
8618
2 1: 25 1: 13 6: 10
8619
3 1: 25 1: 13 11: 15
8620
4 1: 25 1: 13 16: 20
8621
5 1: 25 14: 25 1: 5
8622
6 1: 25 14: 25 6: 10
8623
7 1: 25 14: 25 11: 15
8624
8 1: 25 14: 25 16: 20
8625
8626
InitMesh: MESH = 50 x 50 x 40 = 100000
8627
InitMesh: (bp) = 25 x 25 x 20 = 12500
8628
InitMesh: Mesh cutoff (required, used) = 100.000 107.921 Ry
8629
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
8630
New grid distribution: 2
8631
1 7: 25 6: 25 1: 6
8632
2 8: 25 1: 5 1: 6
8633
3 8: 25 1: 5 7: 20
8634
4 1: 7 1: 5 8: 20
8635
5 1: 6 6: 25 1: 7
8636
6 1: 7 1: 5 1: 7
8637
7 7: 25 6: 25 7: 20
8638
8 1: 6 6: 25 8: 20
8639
New grid distribution: 3
8640
1 16: 25 7: 25 1: 14
8641
2 11: 25 1: 6 1: 13
8642
3 1: 10 1: 6 9: 20
8643
4 11: 25 1: 6 14: 20
8644
5 1: 15 7: 25 1: 7
8645
6 1: 10 1: 6 1: 8
8646
7 1: 15 7: 25 8: 20
8647
8 16: 25 7: 25 15: 20
8648
Setting up quadratic distribution...
8649
ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776
8650
PhiOnMesh: Number of (b)points on node 0 = 2280
8651
PhiOnMesh: nlist on node 0 = 5012
8652
8653
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
8654
scf: 1 -465.8063 -465.8081 -465.8081 0.00028 -1.8367
8655
scf: 2 -465.8063 -465.8063 -465.8063 0.00006 -1.8362
8656
8657
SCF Convergence by dMax criterion
8658
max |DM_out - DM_in|: 0.00005589
8659
SCF cycle converged after 2 iterations
8660
8661
Using DM_out to compute the final energy and forces
8662
8663
siesta: E_KS(eV) = -465.8063
8664
8665
siesta: Atomic forces (eV/Ang):
8666
1 0.199331 -0.176518 -0.150952
8667
2 -0.733566 -0.246107 -0.168818
8668
3 0.505931 0.274380 0.078606
8669
----------------------------------------
8670
Tot -0.028304 -0.148245 -0.241163
8671
----------------------------------------
8672
Max 0.733566
8673
Res 0.342911 sqrt( Sum f_i^2 / 3N )
8674
----------------------------------------
8675
Max 0.733566 constrained
8676
8677
Stress-tensor-Voigt (kbar): 3.31 -0.38 -0.69 1.31 0.03 0.53
8678
(Free)E + p*V (eV/cell) -465.9972
8679
Target enthalpy (eV/cell) -465.8063
8680
8681
siesta: Stress tensor (static) (eV/Ang**3):
8682
0.002131 0.000957 0.000432
8683
0.000957 0.000076 0.000253
8684
0.000432 0.000253 -0.000255
8685
8686
siesta: Pressure (static): -1.04236037 kBar
8687
8688
siesta: Stress tensor (total) (eV/Ang**3):
8689
0.002066 0.000817 0.000328
8690
0.000816 -0.000238 0.000022
8691
0.000328 0.000022 -0.000430
8692
8693
siesta: Pressure (total): -0.74661249 kBar
8694
Anneal: Kinetic Energy= 8.0503182160619417E-003
8695
Anneal: Velocity scale factor = 0.99899949949937417
8696
Anneal: Cell scale factor = 1.0000013743892344
8697
8698
siesta: Temp_ion = 422.854 K
8699
8700
====================================
8701
Begin MD step = 4
8702
====================================
8703
8704
outcoor: Atomic coordinates (Ang):
8705
0.01095704 0.00860153 0.01194268 1 1 O
8706
0.66567988 0.73985692 0.03496369 2 2 H
8707
-0.85694870 0.29703319 -0.33284780 2 3 H
8708
8709
outcell: Unit cell vectors (Ang):
8710
8.001384 0.000000 0.000000
8711
0.000000 7.999435 0.000000
8712
0.000000 0.000000 6.400740
8713
8714
outcell: Cell vector modules (Ang) : 8.001384 7.999435 6.400740
8715
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
8716
outcell: Cell volume (Ang**3) : 409.6893
8717
New_DM. Step: 4
8718
Re-using DM from previous geometry...
8719
Extrapolating Density Matrix...
8720
New grid distribution: 1
8721
1 1: 25 1: 13 1: 5
8722
2 1: 25 1: 13 6: 10
8723
3 1: 25 1: 13 11: 15
8724
4 1: 25 1: 13 16: 20
8725
5 1: 25 14: 25 1: 5
8726
6 1: 25 14: 25 6: 10
8727
7 1: 25 14: 25 11: 15
8728
8 1: 25 14: 25 16: 20
8729
8730
InitMesh: MESH = 50 x 50 x 40 = 100000
8731
InitMesh: (bp) = 25 x 25 x 20 = 12500
8732
InitMesh: Mesh cutoff (required, used) = 100.000 107.922 Ry
8733
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
8734
New grid distribution: 2
8735
1 8: 25 6: 25 1: 6
8736
2 8: 25 1: 5 1: 6
8737
3 8: 25 1: 5 7: 20
8738
4 1: 7 1: 5 8: 20
8739
5 1: 7 6: 25 1: 7
8740
6 1: 7 1: 5 1: 7
8741
7 8: 25 6: 25 7: 20
8742
8 1: 7 6: 25 8: 20
8743
New grid distribution: 3
8744
1 16: 25 7: 25 1: 14
8745
2 11: 25 1: 6 1: 13
8746
3 1: 10 1: 6 9: 20
8747
4 11: 25 1: 6 14: 20
8748
5 1: 15 7: 25 1: 7
8749
6 1: 10 1: 6 1: 8
8750
7 1: 15 7: 25 8: 20
8751
8 16: 25 7: 25 15: 20
8752
Setting up quadratic distribution...
8753
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
8754
PhiOnMesh: Number of (b)points on node 0 = 2160
8755
PhiOnMesh: nlist on node 0 = 4728
8756
8757
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
8758
scf: 1 -465.8016 -465.8037 -465.8037 0.00040 -1.8326
8759
scf: 2 -465.8016 -465.8016 -465.8016 0.00020 -1.8297
8760
scf: 3 -465.8016 -465.8016 -465.8016 0.00007 -1.8311
8761
8762
SCF Convergence by dMax criterion
8763
max |DM_out - DM_in|: 0.00006522
8764
SCF cycle converged after 3 iterations
8765
8766
Using DM_out to compute the final energy and forces
8767
8768
siesta: E_KS(eV) = -465.8016
8769
8770
siesta: Atomic forces (eV/Ang):
8771
1 0.136668 -0.158373 -0.173331
8772
2 -0.784550 -0.263596 -0.183597
8773
3 0.619316 0.269218 0.117589
8774
----------------------------------------
8775
Tot -0.028567 -0.152752 -0.239339
8776
----------------------------------------
8777
Max 0.784550
8778
Res 0.374518 sqrt( Sum f_i^2 / 3N )
8779
----------------------------------------
8780
Max 0.784550 constrained
8781
8782
Stress-tensor-Voigt (kbar): 3.85 -0.30 -0.63 1.36 0.05 0.71
8783
(Free)E + p*V (eV/cell) -466.0507
8784
Target enthalpy (eV/cell) -465.8016
8785
8786
siesta: Stress tensor (static) (eV/Ang**3):
8787
0.002456 0.000978 0.000538
8788
0.000977 0.000117 0.000254
8789
0.000538 0.000254 -0.000219
8790
8791
siesta: Pressure (static): -1.25687396 kBar
8792
8793
siesta: Stress tensor (total) (eV/Ang**3):
8794
0.002400 0.000849 0.000442
8795
0.000849 -0.000185 0.000029
8796
0.000442 0.000029 -0.000392
8797
8798
siesta: Pressure (total): -0.97393434 kBar
8799
Anneal: Kinetic Energy= 7.6734953409095859E-003
8800
Anneal: Velocity scale factor = 0.99899949949937417
8801
Anneal: Cell scale factor = 1.0000012472978586
8802
8803
siesta: Temp_ion = 403.061 K
8804
8805
====================================
8806
Begin MD step = 5
8807
====================================
8808
8809
outcoor: Atomic coordinates (Ang):
8810
0.01105494 0.00891468 0.01194425 1 1 O
8811
0.66594599 0.74074592 0.03569320 2 2 H
8812
-0.85943077 0.29053017 -0.33790399 2 3 H
8813
8814
outcell: Unit cell vectors (Ang):
8815
8.001322 0.000000 0.000000
8816
0.000000 7.999440 0.000000
8817
0.000000 0.000000 6.400748
8818
8819
outcell: Cell vector modules (Ang) : 8.001322 7.999440 6.400748
8820
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
8821
outcell: Cell volume (Ang**3) : 409.6869
8822
New_DM. Step: 5
8823
Re-using DM from previous geometry...
8824
Extrapolating Density Matrix...
8825
New grid distribution: 1
8826
1 1: 25 1: 13 1: 5
8827
2 1: 25 1: 13 6: 10
8828
3 1: 25 1: 13 11: 15
8829
4 1: 25 1: 13 16: 20
8830
5 1: 25 14: 25 1: 5
8831
6 1: 25 14: 25 6: 10
8832
7 1: 25 14: 25 11: 15
8833
8 1: 25 14: 25 16: 20
8834
8835
InitMesh: MESH = 50 x 50 x 40 = 100000
8836
InitMesh: (bp) = 25 x 25 x 20 = 12500
8837
InitMesh: Mesh cutoff (required, used) = 100.000 107.924 Ry
8838
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
8839
New grid distribution: 2
8840
1 8: 25 6: 25 1: 6
8841
2 8: 25 1: 5 1: 6
8842
3 8: 25 1: 5 7: 20
8843
4 1: 7 1: 5 8: 20
8844
5 1: 7 6: 25 1: 7
8845
6 1: 7 1: 5 1: 7
8846
7 8: 25 6: 25 7: 20
8847
8 1: 7 6: 25 8: 20
8848
New grid distribution: 3
8849
1 16: 25 7: 25 1: 14
8850
2 11: 25 1: 6 1: 13
8851
3 1: 10 1: 6 9: 20
8852
4 11: 25 1: 6 14: 20
8853
5 1: 15 7: 25 1: 7
8854
6 1: 10 1: 6 1: 8
8855
7 1: 15 7: 25 8: 20
8856
8 16: 25 7: 25 15: 20
8857
Setting up quadratic distribution...
8858
ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800
8859
PhiOnMesh: Number of (b)points on node 0 = 2160
8860
PhiOnMesh: nlist on node 0 = 4731
8861
8862
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
8863
scf: 1 -465.7969 -465.7993 -465.7993 0.00049 -1.8301
8864
scf: 2 -465.7969 -465.7969 -465.7969 0.00037 -1.8243
8865
scf: 3 -465.7969 -465.7969 -465.7969 0.00011 -1.8270
8866
scf: 4 -465.7969 -465.7969 -465.7969 0.00004 -1.8278
8867
8868
SCF Convergence by dMax criterion
8869
max |DM_out - DM_in|: 0.00003914
8870
SCF cycle converged after 4 iterations
8871
8872
Using DM_out to compute the final energy and forces
8873
8874
siesta: E_KS(eV) = -465.7969
8875
8876
siesta: Atomic forces (eV/Ang):
8877
1 0.071461 -0.151256 -0.194636
8878
2 -0.824518 -0.272387 -0.197453
8879
3 0.723534 0.265932 0.154349
8880
----------------------------------------
8881
Tot -0.029523 -0.157710 -0.237740
8882
----------------------------------------
8883
Max 0.824518
8884
Res 0.405096 sqrt( Sum f_i^2 / 3N )
8885
----------------------------------------
8886
Max 0.824518 constrained
8887
8888
Stress-tensor-Voigt (kbar): 4.32 -0.24 -0.57 1.40 0.06 0.88
8889
(Free)E + p*V (eV/cell) -466.0966
8890
Target enthalpy (eV/cell) -465.7969
8891
8892
siesta: Stress tensor (static) (eV/Ang**3):
8893
0.002744 0.000987 0.000638
8894
0.000987 0.000140 0.000256
8895
0.000638 0.000256 -0.000185
8896
8897
siesta: Pressure (static): -1.44158885 kBar
8898
8899
siesta: Stress tensor (total) (eV/Ang**3):
8900
0.002698 0.000872 0.000551
8901
0.000872 -0.000150 0.000038
8902
0.000551 0.000038 -0.000353
8903
8904
siesta: Pressure (total): -1.17189167 kBar
8905
Anneal: Kinetic Energy= 7.2957692063564047E-003
8906
Anneal: Velocity scale factor = 0.99899949949937417
8907
Anneal: Cell scale factor = 1.0000011215375952
8908
8909
siesta: Temp_ion = 383.220 K
8910
8911
====================================
8912
Begin MD step = 6
8913
====================================
8914
8915
outcoor: Atomic coordinates (Ang):
8916
0.01115435 0.00922358 0.01194116 1 1 O
8917
0.66589843 0.74152983 0.03634642 2 2 H
8918
-0.86163280 0.28414091 -0.34289154 2 3 H
8919
8920
outcell: Unit cell vectors (Ang):
8921
8.001253 0.000000 0.000000
8922
0.000000 7.999443 0.000000
8923
0.000000 0.000000 6.400755
8924
8925
outcell: Cell vector modules (Ang) : 8.001253 7.999443 6.400755
8926
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
8927
outcell: Cell volume (Ang**3) : 409.6839
8928
New_DM. Step: 6
8929
Re-using DM from previous geometry...
8930
Extrapolating Density Matrix...
8931
New grid distribution: 1
8932
1 1: 25 1: 13 1: 5
8933
2 1: 25 1: 13 6: 10
8934
3 1: 25 1: 13 11: 15
8935
4 1: 25 1: 13 16: 20
8936
5 1: 25 14: 25 1: 5
8937
6 1: 25 14: 25 6: 10
8938
7 1: 25 14: 25 11: 15
8939
8 1: 25 14: 25 16: 20
8940
8941
InitMesh: MESH = 50 x 50 x 40 = 100000
8942
InitMesh: (bp) = 25 x 25 x 20 = 12500
8943
InitMesh: Mesh cutoff (required, used) = 100.000 107.926 Ry
8944
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
8945
New grid distribution: 2
8946
1 8: 25 6: 25 1: 7
8947
2 8: 25 1: 5 1: 6
8948
3 8: 25 1: 5 7: 20
8949
4 1: 7 1: 5 8: 20
8950
5 1: 7 6: 25 1: 7
8951
6 1: 7 1: 5 1: 7
8952
7 8: 25 6: 25 8: 20
8953
8 1: 7 6: 25 8: 20
8954
New grid distribution: 3
8955
1 16: 25 7: 25 1: 14
8956
2 11: 25 1: 6 1: 13
8957
3 1: 10 1: 6 9: 20
8958
4 11: 25 1: 6 14: 20
8959
5 1: 15 7: 25 1: 7
8960
6 1: 10 1: 6 1: 8
8961
7 1: 15 7: 25 8: 20
8962
8 16: 25 7: 25 15: 20
8963
Setting up quadratic distribution...
8964
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
8965
PhiOnMesh: Number of (b)points on node 0 = 2520
8966
PhiOnMesh: nlist on node 0 = 4888
8967
8968
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
8969
scf: 1 -465.7923 -465.7949 -465.7949 0.00045 -1.8262
8970
scf: 2 -465.7923 -465.7923 -465.7923 0.00012 -1.8246
8971
scf: 3 -465.7923 -465.7923 -465.7923 0.00005 -1.8253
8972
8973
SCF Convergence by dMax criterion
8974
max |DM_out - DM_in|: 0.00005139
8975
SCF cycle converged after 3 iterations
8976
8977
Using DM_out to compute the final energy and forces
8978
8979
siesta: E_KS(eV) = -465.7923
8980
8981
siesta: Atomic forces (eV/Ang):
8982
1 0.004686 -0.154151 -0.214658
8983
2 -0.853802 -0.272863 -0.210366
8984
3 0.819082 0.264370 0.189036
8985
----------------------------------------
8986
Tot -0.030034 -0.162644 -0.235987
8987
----------------------------------------
8988
Max 0.853802
8989
Res 0.433855 sqrt( Sum f_i^2 / 3N )
8990
----------------------------------------
8991
Max 0.853802 constrained
8992
8993
Stress-tensor-Voigt (kbar): 4.75 -0.21 -0.50 1.42 0.08 1.05
8994
(Free)E + p*V (eV/cell) -466.1359
8995
Target enthalpy (eV/cell) -465.7923
8996
8997
siesta: Stress tensor (static) (eV/Ang**3):
8998
0.003001 0.000988 0.000733
8999
0.000988 0.000147 0.000259
9000
0.000733 0.000259 -0.000151
9001
9002
siesta: Pressure (static): -1.60032955 kBar
9003
9004
siesta: Stress tensor (total) (eV/Ang**3):
9005
0.002964 0.000888 0.000657
9006
0.000888 -0.000133 0.000049
9007
0.000658 0.000049 -0.000315
9008
9009
siesta: Pressure (total): -1.34390636 kBar
9010
Anneal: Kinetic Energy= 6.9285844464964238E-003
9011
Anneal: Velocity scale factor = 0.99899949949937417
9012
Anneal: Cell scale factor = 1.0000009951438960
9013
9014
siesta: Temp_ion = 363.933 K
9015
9016
====================================
9017
Begin MD step = 7
9018
====================================
9019
9020
outcoor: Atomic coordinates (Ang):
9021
0.01125366 0.00952817 0.01193294 1 1 O
9022
0.66552682 0.74220872 0.03691861 2 2 H
9023
-0.86351921 0.27786460 -0.34779744 2 3 H
9024
9025
outcell: Unit cell vectors (Ang):
9026
8.001176 0.000000 0.000000
9027
0.000000 7.999446 0.000000
9028
0.000000 0.000000 6.400761
9029
9030
outcell: Cell vector modules (Ang) : 8.001176 7.999446 6.400761
9031
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
9032
outcell: Cell volume (Ang**3) : 409.6806
9033
New_DM. Step: 7
9034
Re-using DM from previous geometry...
9035
Extrapolating Density Matrix...
9036
New grid distribution: 1
9037
1 1: 25 1: 13 1: 5
9038
2 1: 25 1: 13 6: 10
9039
3 1: 25 1: 13 11: 15
9040
4 1: 25 1: 13 16: 20
9041
5 1: 25 14: 25 1: 5
9042
6 1: 25 14: 25 6: 10
9043
7 1: 25 14: 25 11: 15
9044
8 1: 25 14: 25 16: 20
9045
9046
InitMesh: MESH = 50 x 50 x 40 = 100000
9047
InitMesh: (bp) = 25 x 25 x 20 = 12500
9048
InitMesh: Mesh cutoff (required, used) = 100.000 107.928 Ry
9049
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
9050
New grid distribution: 2
9051
1 8: 25 6: 25 1: 7
9052
2 8: 25 1: 5 1: 6
9053
3 8: 25 1: 5 7: 20
9054
4 1: 7 1: 5 8: 20
9055
5 1: 7 6: 25 1: 7
9056
6 1: 7 1: 5 1: 7
9057
7 8: 25 6: 25 8: 20
9058
8 1: 7 6: 25 8: 20
9059
New grid distribution: 3
9060
1 17: 25 7: 25 1: 14
9061
2 11: 25 1: 6 1: 13
9062
3 1: 10 1: 6 9: 20
9063
4 11: 25 1: 6 14: 20
9064
5 1: 16 7: 25 1: 7
9065
6 1: 10 1: 6 1: 8
9066
7 1: 16 7: 25 8: 20
9067
8 17: 25 7: 25 15: 20
9068
Setting up quadratic distribution...
9069
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
9070
PhiOnMesh: Number of (b)points on node 0 = 2520
9071
PhiOnMesh: nlist on node 0 = 4876
9072
9073
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
9074
scf: 1 -465.7880 -465.7908 -465.7908 0.00052 -1.8251
9075
scf: 2 -465.7880 -465.7880 -465.7880 0.00022 -1.8219
9076
scf: 3 -465.7880 -465.7880 -465.7880 0.00007 -1.8234
9077
9078
SCF Convergence by dMax criterion
9079
max |DM_out - DM_in|: 0.00007470
9080
SCF cycle converged after 3 iterations
9081
9082
Using DM_out to compute the final energy and forces
9083
9084
siesta: E_KS(eV) = -465.7880
9085
9086
siesta: Atomic forces (eV/Ang):
9087
1 -0.062502 -0.167225 -0.232789
9088
2 -0.872140 -0.264964 -0.222202
9089
3 0.903662 0.264567 0.220686
9090
----------------------------------------
9091
Tot -0.030979 -0.167622 -0.234305
9092
----------------------------------------
9093
Max 0.903662
9094
Res 0.459658 sqrt( Sum f_i^2 / 3N )
9095
----------------------------------------
9096
Max 0.903662 constrained
9097
9098
Stress-tensor-Voigt (kbar): 5.10 -0.21 -0.44 1.43 0.10 1.21
9099
(Free)E + p*V (eV/cell) -466.1670
9100
Target enthalpy (eV/cell) -465.7880
9101
9102
siesta: Stress tensor (static) (eV/Ang**3):
9103
0.003214 0.000979 0.000819
9104
0.000979 0.000136 0.000263
9105
0.000819 0.000263 -0.000119
9106
9107
siesta: Pressure (static): -1.72591800 kBar
9108
9109
siesta: Stress tensor (total) (eV/Ang**3):
9110
0.003186 0.000894 0.000755
9111
0.000893 -0.000133 0.000060
9112
0.000756 0.000060 -0.000278
9113
9114
siesta: Pressure (total): -1.48239821 kBar
9115
Anneal: Kinetic Energy= 6.5827322139315704E-003
9116
Anneal: Velocity scale factor = 0.99899949949937417
9117
Anneal: Cell scale factor = 1.0000008736337633
9118
9119
siesta: Temp_ion = 345.767 K
9120
9121
====================================
9122
Begin MD step = 8
9123
====================================
9124
9125
outcoor: Atomic coordinates (Ang):
9126
0.01135126 0.00982816 0.01191917 1 1 O
9127
0.66482495 0.74278584 0.03740543 2 2 H
9128
-0.86505871 0.27170112 -0.35260985 2 3 H
9129
9130
outcell: Unit cell vectors (Ang):
9131
8.001095 0.000000 0.000000
9132
0.000000 7.999450 0.000000
9133
0.000000 0.000000 6.400767
9134
9135
outcell: Cell vector modules (Ang) : 8.001095 7.999450 6.400767
9136
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
9137
outcell: Cell volume (Ang**3) : 409.6769
9138
New_DM. Step: 8
9139
Re-using DM from previous geometry...
9140
Extrapolating Density Matrix...
9141
New grid distribution: 1
9142
1 1: 25 1: 13 1: 5
9143
2 1: 25 1: 13 6: 10
9144
3 1: 25 1: 13 11: 15
9145
4 1: 25 1: 13 16: 20
9146
5 1: 25 14: 25 1: 5
9147
6 1: 25 14: 25 6: 10
9148
7 1: 25 14: 25 11: 15
9149
8 1: 25 14: 25 16: 20
9150
9151
InitMesh: MESH = 50 x 50 x 40 = 100000
9152
InitMesh: (bp) = 25 x 25 x 20 = 12500
9153
InitMesh: Mesh cutoff (required, used) = 100.000 107.930 Ry
9154
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
9155
New grid distribution: 2
9156
1 8: 25 6: 25 1: 7
9157
2 8: 25 1: 5 1: 6
9158
3 8: 25 1: 5 7: 20
9159
4 1: 7 1: 5 8: 20
9160
5 1: 7 6: 25 1: 7
9161
6 1: 7 1: 5 1: 7
9162
7 8: 25 6: 25 8: 20
9163
8 1: 7 6: 25 8: 20
9164
New grid distribution: 3
9165
1 17: 25 7: 25 1: 14
9166
2 11: 25 1: 6 1: 13
9167
3 1: 10 1: 6 9: 20
9168
4 11: 25 1: 6 14: 20
9169
5 1: 16 7: 25 1: 7
9170
6 1: 10 1: 6 1: 8
9171
7 1: 16 7: 25 8: 20
9172
8 17: 25 7: 25 15: 20
9173
Setting up quadratic distribution...
9174
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
9175
PhiOnMesh: Number of (b)points on node 0 = 2520
9176
PhiOnMesh: nlist on node 0 = 4864
9177
9178
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
9179
scf: 1 -465.7841 -465.7870 -465.7870 0.00060 -1.8254
9180
scf: 2 -465.7841 -465.7841 -465.7841 0.00042 -1.8188
9181
scf: 3 -465.7841 -465.7841 -465.7841 0.00013 -1.8218
9182
scf: 4 -465.7841 -465.7841 -465.7841 0.00005 -1.8227
9183
9184
SCF Convergence by dMax criterion
9185
max |DM_out - DM_in|: 0.00004983
9186
SCF cycle converged after 4 iterations
9187
9188
Using DM_out to compute the final energy and forces
9189
9190
siesta: E_KS(eV) = -465.7841
9191
9192
siesta: Atomic forces (eV/Ang):
9193
1 -0.128417 -0.191808 -0.247964
9194
2 -0.878822 -0.247857 -0.232865
9195
3 0.975470 0.267196 0.248419
9196
----------------------------------------
9197
Tot -0.031768 -0.172469 -0.232410
9198
----------------------------------------
9199
Max 0.975470
9200
Res 0.481595 sqrt( Sum f_i^2 / 3N )
9201
----------------------------------------
9202
Max 0.975470 constrained
9203
9204
Stress-tensor-Voigt (kbar): 5.38 -0.24 -0.39 1.42 0.12 1.35
9205
(Free)E + p*V (eV/cell) -466.1890
9206
Target enthalpy (eV/cell) -465.7841
9207
9208
siesta: Stress tensor (static) (eV/Ang**3):
9209
0.003381 0.000958 0.000895
9210
0.000958 0.000108 0.000268
9211
0.000895 0.000268 -0.000090
9212
9213
siesta: Pressure (static): -1.81498741 kBar
9214
9215
siesta: Stress tensor (total) (eV/Ang**3):
9216
0.003359 0.000889 0.000844
9217
0.000889 -0.000151 0.000074
9218
0.000844 0.000074 -0.000243
9219
9220
siesta: Pressure (total): -1.58362124 kBar
9221
Anneal: Kinetic Energy= 6.2679559197754706E-003
9222
Anneal: Velocity scale factor = 0.99899949949937417
9223
Anneal: Cell scale factor = 1.0000007597661345
9224
9225
siesta: Temp_ion = 329.233 K
9226
9227
====================================
9228
Begin MD step = 9
9229
====================================
9230
9231
outcoor: Atomic coordinates (Ang):
9232
0.01144559 0.01012296 0.01189949 1 1 O
9233
0.66379107 0.74326791 0.03780302 2 2 H
9234
-0.86622492 0.26565125 -0.35731845 2 3 H
9235
9236
outcell: Unit cell vectors (Ang):
9237
8.001008 0.000000 0.000000
9238
0.000000 7.999453 0.000000
9239
0.000000 0.000000 6.400772
9240
9241
outcell: Cell vector modules (Ang) : 8.001008 7.999453 6.400772
9242
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
9243
outcell: Cell volume (Ang**3) : 409.6730
9244
New_DM. Step: 9
9245
Re-using DM from previous geometry...
9246
Extrapolating Density Matrix...
9247
New grid distribution: 1
9248
1 1: 25 1: 13 1: 5
9249
2 1: 25 1: 13 6: 10
9250
3 1: 25 1: 13 11: 15
9251
4 1: 25 1: 13 16: 20
9252
5 1: 25 14: 25 1: 5
9253
6 1: 25 14: 25 6: 10
9254
7 1: 25 14: 25 11: 15
9255
8 1: 25 14: 25 16: 20
9256
9257
InitMesh: MESH = 50 x 50 x 40 = 100000
9258
InitMesh: (bp) = 25 x 25 x 20 = 12500
9259
InitMesh: Mesh cutoff (required, used) = 100.000 107.932 Ry
9260
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
9261
New grid distribution: 2
9262
1 8: 25 6: 25 1: 7
9263
2 8: 25 1: 5 1: 6
9264
3 8: 25 1: 5 7: 20
9265
4 1: 7 1: 5 8: 20
9266
5 1: 7 6: 25 1: 7
9267
6 1: 7 1: 5 1: 7
9268
7 8: 25 6: 25 8: 20
9269
8 1: 7 6: 25 8: 20
9270
New grid distribution: 3
9271
1 17: 25 7: 25 1: 14
9272
2 11: 25 1: 6 1: 13
9273
3 1: 10 1: 6 9: 20
9274
4 11: 25 1: 6 14: 20
9275
5 1: 16 7: 25 1: 7
9276
6 1: 10 1: 6 1: 8
9277
7 1: 16 7: 25 8: 20
9278
8 17: 25 7: 25 15: 20
9279
Setting up quadratic distribution...
9280
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
9281
PhiOnMesh: Number of (b)points on node 0 = 2520
9282
PhiOnMesh: nlist on node 0 = 4860
9283
9284
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
9285
scf: 1 -465.7807 -465.7837 -465.7837 0.00054 -1.8234
9286
scf: 2 -465.7807 -465.7807 -465.7807 0.00017 -1.8210
9287
scf: 3 -465.7807 -465.7807 -465.7807 0.00007 -1.8221
9288
9289
SCF Convergence by dMax criterion
9290
max |DM_out - DM_in|: 0.00007179
9291
SCF cycle converged after 3 iterations
9292
9293
Using DM_out to compute the final energy and forces
9294
9295
siesta: E_KS(eV) = -465.7807
9296
9297
siesta: Atomic forces (eV/Ang):
9298
1 -0.192383 -0.226128 -0.260095
9299
2 -0.875174 -0.222850 -0.242376
9300
3 1.034584 0.271861 0.272132
9301
----------------------------------------
9302
Tot -0.032972 -0.177116 -0.230339
9303
----------------------------------------
9304
Max 1.034584
9305
Res 0.499829 sqrt( Sum f_i^2 / 3N )
9306
----------------------------------------
9307
Max 1.034584 constrained
9308
9309
Stress-tensor-Voigt (kbar): 5.59 -0.30 -0.34 1.40 0.14 1.48
9310
(Free)E + p*V (eV/cell) -466.2028
9311
Target enthalpy (eV/cell) -465.7807
9312
9313
siesta: Stress tensor (static) (eV/Ang**3):
9314
0.003503 0.000929 0.000960
9315
0.000929 0.000064 0.000275
9316
0.000960 0.000275 -0.000064
9317
9318
siesta: Pressure (static): -1.87115138 kBar
9319
9320
siesta: Stress tensor (total) (eV/Ang**3):
9321
0.003486 0.000876 0.000922
9322
0.000876 -0.000185 0.000088
9323
0.000921 0.000088 -0.000210
9324
9325
siesta: Pressure (total): -1.65084666 kBar
9326
Anneal: Kinetic Energy= 5.9922034143571976E-003
9327
Anneal: Velocity scale factor = 0.99899949949937417
9328
Anneal: Cell scale factor = 1.0000006530911665
9329
9330
siesta: Temp_ion = 314.749 K
9331
9332
====================================
9333
Begin MD step = 10
9334
====================================
9335
9336
outcoor: Atomic coordinates (Ang):
9337
0.01153512 0.01041175 0.01187362 1 1 O
9338
0.66242732 0.74366464 0.03810796 2 2 H
9339
-0.86699631 0.25971653 -0.36191446 2 3 H
9340
9341
outcell: Unit cell vectors (Ang):
9342
8.000919 0.000000 0.000000
9343
0.000000 7.999458 0.000000
9344
0.000000 0.000000 6.400776
9345
9346
outcell: Cell vector modules (Ang) : 8.000919 7.999458 6.400776
9347
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
9348
outcell: Cell volume (Ang**3) : 409.6690
9349
New_DM. Step: 10
9350
Re-using DM from previous geometry...
9351
Extrapolating Density Matrix...
9352
New grid distribution: 1
9353
1 1: 25 1: 13 1: 5
9354
2 1: 25 1: 13 6: 10
9355
3 1: 25 1: 13 11: 15
9356
4 1: 25 1: 13 16: 20
9357
5 1: 25 14: 25 1: 5
9358
6 1: 25 14: 25 6: 10
9359
7 1: 25 14: 25 11: 15
9360
8 1: 25 14: 25 16: 20
9361
9362
InitMesh: MESH = 50 x 50 x 40 = 100000
9363
InitMesh: (bp) = 25 x 25 x 20 = 12500
9364
InitMesh: Mesh cutoff (required, used) = 100.000 107.934 Ry
9365
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
9366
New grid distribution: 2
9367
1 8: 25 6: 25 1: 7
9368
2 8: 25 1: 5 1: 6
9369
3 8: 25 1: 5 7: 20
9370
4 1: 7 1: 5 8: 20
9371
5 1: 7 6: 25 1: 7
9372
6 1: 7 1: 5 1: 7
9373
7 8: 25 6: 25 8: 20
9374
8 1: 7 6: 25 8: 20
9375
New grid distribution: 3
9376
1 17: 25 7: 25 1: 14
9377
2 11: 25 1: 6 1: 13
9378
3 1: 10 1: 6 9: 20
9379
4 11: 25 1: 6 14: 20
9380
5 1: 16 7: 25 1: 7
9381
6 1: 10 1: 6 1: 8
9382
7 1: 16 7: 25 8: 20
9383
8 17: 25 7: 25 15: 20
9384
Setting up quadratic distribution...
9385
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
9386
PhiOnMesh: Number of (b)points on node 0 = 2520
9387
PhiOnMesh: nlist on node 0 = 4861
9388
9389
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
9390
scf: 1 -465.7779 -465.7809 -465.7809 0.00061 -1.8241
9391
scf: 2 -465.7779 -465.7779 -465.7779 0.00032 -1.8192
9392
scf: 3 -465.7779 -465.7779 -465.7779 0.00011 -1.8215
9393
scf: 4 -465.7779 -465.7779 -465.7779 0.00005 -1.8221
9394
9395
SCF Convergence by dMax criterion
9396
max |DM_out - DM_in|: 0.00005039
9397
SCF cycle converged after 4 iterations
9398
9399
Using DM_out to compute the final energy and forces
9400
9401
siesta: E_KS(eV) = -465.7779
9402
9403
siesta: Atomic forces (eV/Ang):
9404
1 -0.252932 -0.270965 -0.268592
9405
2 -0.860830 -0.189398 -0.250648
9406
3 1.079676 0.278819 0.291066
9407
----------------------------------------
9408
Tot -0.034085 -0.181544 -0.228174
9409
----------------------------------------
9410
Max 1.079676
9411
Res 0.513963 sqrt( Sum f_i^2 / 3N )
9412
----------------------------------------
9413
Max 1.079676 constrained
9414
9415
Stress-tensor-Voigt (kbar): 5.71 -0.38 -0.29 1.37 0.17 1.58
9416
(Free)E + p*V (eV/cell) -466.2075
9417
Target enthalpy (eV/cell) -465.7779
9418
9419
siesta: Stress tensor (static) (eV/Ang**3):
9420
0.003578 0.000892 0.001013
9421
0.000892 0.000004 0.000283
9422
0.001013 0.000283 -0.000042
9423
9424
siesta: Pressure (static): -1.89079840 kBar
9425
9426
siesta: Stress tensor (total) (eV/Ang**3):
9427
0.003562 0.000855 0.000986
9428
0.000855 -0.000235 0.000105
9429
0.000986 0.000105 -0.000181
9430
9431
siesta: Pressure (total): -1.68018366 kBar
9432
Anneal: Kinetic Energy= 5.7613731763836657E-003
9433
Anneal: Velocity scale factor = 0.99899949949937417
9434
Anneal: Cell scale factor = 1.0000005593219516
9435
9436
siesta: Temp_ion = 302.624 K
9437
9438
====================================
9439
Begin MD step = 11
9440
====================================
9441
9442
outcoor: Atomic coordinates (Ang):
9443
0.01161841 0.01069350 0.01184138 1 1 O
9444
0.66073991 0.74398892 0.03831729 2 2 H
9445
-0.86735674 0.25389940 -0.36639094 2 3 H
9446
9447
outcell: Unit cell vectors (Ang):
9448
8.000828 0.000000 0.000000
9449
0.000000 7.999464 0.000000
9450
0.000000 0.000000 6.400780
9451
9452
outcell: Cell vector modules (Ang) : 8.000828 7.999464 6.400780
9453
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
9454
outcell: Cell volume (Ang**3) : 409.6648
9455
New_DM. Step: 11
9456
Re-using DM from previous geometry...
9457
Extrapolating Density Matrix...
9458
New grid distribution: 1
9459
1 1: 25 1: 13 1: 5
9460
2 1: 25 1: 13 6: 10
9461
3 1: 25 1: 13 11: 15
9462
4 1: 25 1: 13 16: 20
9463
5 1: 25 14: 25 1: 5
9464
6 1: 25 14: 25 6: 10
9465
7 1: 25 14: 25 11: 15
9466
8 1: 25 14: 25 16: 20
9467
9468
InitMesh: MESH = 50 x 50 x 40 = 100000
9469
InitMesh: (bp) = 25 x 25 x 20 = 12500
9470
InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry
9471
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
9472
New grid distribution: 2
9473
1 8: 25 6: 25 1: 7
9474
2 8: 25 1: 5 1: 6
9475
3 8: 25 1: 5 7: 20
9476
4 1: 7 1: 5 8: 20
9477
5 1: 7 6: 25 1: 7
9478
6 1: 7 1: 5 1: 7
9479
7 8: 25 6: 25 8: 20
9480
8 1: 7 6: 25 8: 20
9481
New grid distribution: 3
9482
1 17: 25 7: 25 1: 14
9483
2 11: 25 1: 6 1: 13
9484
3 1: 10 1: 6 9: 20
9485
4 11: 25 1: 6 14: 20
9486
5 1: 16 7: 25 1: 7
9487
6 1: 10 1: 6 1: 8
9488
7 1: 16 7: 25 8: 20
9489
8 17: 25 7: 25 15: 20
9490
Setting up quadratic distribution...
9491
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
9492
PhiOnMesh: Number of (b)points on node 0 = 2520
9493
PhiOnMesh: nlist on node 0 = 4864
9494
9495
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
9496
scf: 1 -465.7757 -465.7788 -465.7788 0.00056 -1.8233
9497
scf: 2 -465.7757 -465.7757 -465.7757 0.00017 -1.8208
9498
scf: 3 -465.7757 -465.7757 -465.7757 0.00008 -1.8219
9499
9500
SCF Convergence by dMax criterion
9501
max |DM_out - DM_in|: 0.00007877
9502
SCF cycle converged after 3 iterations
9503
9504
Using DM_out to compute the final energy and forces
9505
9506
siesta: E_KS(eV) = -465.7757
9507
9508
siesta: Atomic forces (eV/Ang):
9509
1 -0.308845 -0.324177 -0.274180
9510
2 -0.836660 -0.148593 -0.257611
9511
3 1.111117 0.287778 0.305211
9512
----------------------------------------
9513
Tot -0.034388 -0.184991 -0.226580
9514
----------------------------------------
9515
Max 1.111117
9516
Res 0.524367 sqrt( Sum f_i^2 / 3N )
9517
----------------------------------------
9518
Max 1.111117 constrained
9519
9520
Stress-tensor-Voigt (kbar): 5.75 -0.48 -0.25 1.32 0.19 1.66
9521
(Free)E + p*V (eV/cell) -466.2041
9522
Target enthalpy (eV/cell) -465.7757
9523
9524
siesta: Stress tensor (static) (eV/Ang**3):
9525
0.003607 0.000847 0.001051
9526
0.000847 -0.000068 0.000290
9527
0.001051 0.000290 -0.000023
9528
9529
siesta: Pressure (static): -1.87781765 kBar
9530
9531
siesta: Stress tensor (total) (eV/Ang**3):
9532
0.003590 0.000826 0.001037
9533
0.000826 -0.000298 0.000120
9534
0.001037 0.000120 -0.000155
9535
9536
siesta: Pressure (total): -1.67531412 kBar
9537
Anneal: Kinetic Energy= 5.5790532955054669E-003
9538
Anneal: Velocity scale factor = 0.99899949949937417
9539
Anneal: Cell scale factor = 1.0000004770340460
9540
9541
siesta: Temp_ion = 293.047 K
9542
9543
====================================
9544
Begin MD step = 12
9545
====================================
9546
9547
outcoor: Atomic coordinates (Ang):
9548
0.01169415 0.01096692 0.01180265 1 1 O
9549
0.65873878 0.74425638 0.03842856 2 2 H
9550
-0.86729526 0.24820301 -0.37074276 2 3 H
9551
9552
outcell: Unit cell vectors (Ang):
9553
8.000736 0.000000 0.000000
9554
0.000000 7.999471 0.000000
9555
0.000000 0.000000 6.400783
9556
9557
outcell: Cell vector modules (Ang) : 8.000736 7.999471 6.400783
9558
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
9559
outcell: Cell volume (Ang**3) : 409.6607
9560
New_DM. Step: 12
9561
Re-using DM from previous geometry...
9562
Extrapolating Density Matrix...
9563
New grid distribution: 1
9564
1 1: 25 1: 13 1: 5
9565
2 1: 25 1: 13 6: 10
9566
3 1: 25 1: 13 11: 15
9567
4 1: 25 1: 13 16: 20
9568
5 1: 25 14: 25 1: 5
9569
6 1: 25 14: 25 6: 10
9570
7 1: 25 14: 25 11: 15
9571
8 1: 25 14: 25 16: 20
9572
9573
InitMesh: MESH = 50 x 50 x 40 = 100000
9574
InitMesh: (bp) = 25 x 25 x 20 = 12500
9575
InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry
9576
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
9577
New grid distribution: 2
9578
1 8: 25 6: 25 1: 7
9579
2 8: 25 1: 5 1: 6
9580
3 8: 25 1: 5 7: 20
9581
4 1: 7 1: 5 8: 20
9582
5 1: 7 6: 25 1: 7
9583
6 1: 7 1: 5 1: 7
9584
7 8: 25 6: 25 8: 20
9585
8 1: 7 6: 25 8: 20
9586
New grid distribution: 3
9587
1 17: 25 7: 25 1: 14
9588
2 11: 25 1: 6 1: 13
9589
3 1: 10 1: 6 9: 20
9590
4 11: 25 1: 6 14: 20
9591
5 1: 16 7: 25 1: 7
9592
6 1: 10 1: 6 1: 8
9593
7 1: 16 7: 25 8: 20
9594
8 17: 25 7: 25 15: 20
9595
Setting up quadratic distribution...
9596
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
9597
PhiOnMesh: Number of (b)points on node 0 = 2520
9598
PhiOnMesh: nlist on node 0 = 4867
9599
9600
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
9601
scf: 1 -465.7742 -465.7772 -465.7772 0.00063 -1.8244
9602
scf: 2 -465.7742 -465.7742 -465.7742 0.00035 -1.8189
9603
scf: 3 -465.7742 -465.7742 -465.7742 0.00012 -1.8214
9604
scf: 4 -465.7742 -465.7742 -465.7742 0.00006 -1.8221
9605
9606
SCF Convergence by dMax criterion
9607
max |DM_out - DM_in|: 0.00005601
9608
SCF cycle converged after 4 iterations
9609
9610
Using DM_out to compute the final energy and forces
9611
9612
siesta: E_KS(eV) = -465.7742
9613
9614
siesta: Atomic forces (eV/Ang):
9615
1 -0.360099 -0.387860 -0.274651
9616
2 -0.802843 -0.100100 -0.263339
9617
3 1.127348 0.298694 0.313699
9618
----------------------------------------
9619
Tot -0.035593 -0.189266 -0.224291
9620
----------------------------------------
9621
Max 1.127348
9622
Res 0.531037 sqrt( Sum f_i^2 / 3N )
9623
----------------------------------------
9624
Max 1.127348 constrained
9625
9626
Stress-tensor-Voigt (kbar): 5.71 -0.61 -0.22 1.26 0.22 1.72
9627
(Free)E + p*V (eV/cell) -466.1908
9628
Target enthalpy (eV/cell) -465.7742
9629
9630
siesta: Stress tensor (static) (eV/Ang**3):
9631
0.003587 0.000792 0.001076
9632
0.000792 -0.000158 0.000299
9633
0.001076 0.000299 -0.000011
9634
9635
siesta: Pressure (static): -1.82543300 kBar
9636
9637
siesta: Stress tensor (total) (eV/Ang**3):
9638
0.003564 0.000787 0.001073
9639
0.000788 -0.000378 0.000138
9640
0.001073 0.000138 -0.000136
9641
9642
siesta: Pressure (total): -1.62933579 kBar
9643
Anneal: Kinetic Energy= 5.4465005527268538E-003
9644
Anneal: Velocity scale factor = 0.99899949949937417
9645
Anneal: Cell scale factor = 1.0000004145913119
9646
9647
siesta: Temp_ion = 286.085 K
9648
9649
====================================
9650
Begin MD step = 13
9651
====================================
9652
9653
outcoor: Atomic coordinates (Ang):
9654
0.01176112 0.01123052 0.01175742 1 1 O
9655
0.65643747 0.74448557 0.03843981 2 2 H
9656
-0.86680671 0.24263128 -0.37496697 2 3 H
9657
9658
outcell: Unit cell vectors (Ang):
9659
8.000645 0.000000 0.000000
9660
0.000000 7.999481 0.000000
9661
0.000000 0.000000 6.400785
9662
9663
outcell: Cell vector modules (Ang) : 8.000645 7.999481 6.400785
9664
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
9665
outcell: Cell volume (Ang**3) : 409.6567
9666
New_DM. Step: 13
9667
Re-using DM from previous geometry...
9668
Extrapolating Density Matrix...
9669
New grid distribution: 1
9670
1 1: 25 1: 13 1: 5
9671
2 1: 25 1: 13 6: 10
9672
3 1: 25 1: 13 11: 15
9673
4 1: 25 1: 13 16: 20
9674
5 1: 25 14: 25 1: 5
9675
6 1: 25 14: 25 6: 10
9676
7 1: 25 14: 25 11: 15
9677
8 1: 25 14: 25 16: 20
9678
9679
InitMesh: MESH = 50 x 50 x 40 = 100000
9680
InitMesh: (bp) = 25 x 25 x 20 = 12500
9681
InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry
9682
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
9683
New grid distribution: 2
9684
1 8: 25 6: 25 1: 7
9685
2 8: 25 1: 5 1: 6
9686
3 8: 25 1: 5 7: 20
9687
4 1: 7 1: 5 8: 20
9688
5 1: 7 6: 25 1: 7
9689
6 1: 7 1: 5 1: 7
9690
7 8: 25 6: 25 8: 20
9691
8 1: 7 6: 25 8: 20
9692
New grid distribution: 3
9693
1 17: 25 7: 25 1: 14
9694
2 11: 25 1: 6 1: 13
9695
3 1: 10 1: 6 9: 20
9696
4 11: 25 1: 6 14: 20
9697
5 1: 16 7: 25 1: 7
9698
6 1: 10 1: 6 1: 8
9699
7 1: 16 7: 25 8: 20
9700
8 17: 25 7: 25 15: 20
9701
Setting up quadratic distribution...
9702
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
9703
PhiOnMesh: Number of (b)points on node 0 = 2520
9704
PhiOnMesh: nlist on node 0 = 4863
9705
9706
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
9707
scf: 1 -465.7734 -465.7763 -465.7763 0.00056 -1.8234
9708
scf: 2 -465.7734 -465.7734 -465.7734 0.00018 -1.8208
9709
scf: 3 -465.7734 -465.7734 -465.7734 0.00008 -1.8220
9710
9711
SCF Convergence by dMax criterion
9712
max |DM_out - DM_in|: 0.00008470
9713
SCF cycle converged after 3 iterations
9714
9715
Using DM_out to compute the final energy and forces
9716
9717
siesta: E_KS(eV) = -465.7734
9718
9719
siesta: Atomic forces (eV/Ang):
9720
1 -0.405425 -0.458857 -0.271058
9721
2 -0.760233 -0.045236 -0.267647
9722
3 1.128798 0.311203 0.316438
9723
----------------------------------------
9724
Tot -0.036860 -0.192891 -0.222266
9725
----------------------------------------
9726
Max 1.128798
9727
Res 0.534498 sqrt( Sum f_i^2 / 3N )
9728
----------------------------------------
9729
Max 1.128798 constrained
9730
9731
Stress-tensor-Voigt (kbar): 5.59 -0.75 -0.19 1.19 0.25 1.76
9732
(Free)E + p*V (eV/cell) -466.1692
9733
Target enthalpy (eV/cell) -465.7734
9734
9735
siesta: Stress tensor (static) (eV/Ang**3):
9736
0.003520 0.000730 0.001087
9737
0.000730 -0.000260 0.000309
9738
0.001087 0.000309 -0.000003
9739
9740
siesta: Pressure (static): -1.73926948 kBar
9741
9742
siesta: Stress tensor (total) (eV/Ang**3):
9743
0.003489 0.000741 0.001095
9744
0.000741 -0.000471 0.000156
9745
0.001095 0.000156 -0.000120
9746
9747
siesta: Pressure (total): -1.54782953 kBar
9748
Anneal: Kinetic Energy= 5.3626576909114858E-003
9749
Anneal: Velocity scale factor = 0.99899949949937417
9750
Anneal: Cell scale factor = 1.0000003659428274
9751
9752
siesta: Temp_ion = 281.681 K
9753
9754
====================================
9755
Begin MD step = 14
9756
====================================
9757
9758
outcoor: Atomic coordinates (Ang):
9759
0.01181825 0.01148262 0.01170580 1 1 O
9760
0.65385286 0.74469738 0.03834960 2 2 H
9761
-0.86589156 0.23718869 -0.37906279 2 3 H
9762
9763
outcell: Unit cell vectors (Ang):
9764
8.000555 0.000000 0.000000
9765
0.000000 7.999492 0.000000
9766
0.000000 0.000000 6.400788
9767
9768
outcell: Cell vector modules (Ang) : 8.000555 7.999492 6.400788
9769
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
9770
outcell: Cell volume (Ang**3) : 409.6529
9771
New_DM. Step: 14
9772
Re-using DM from previous geometry...
9773
Extrapolating Density Matrix...
9774
New grid distribution: 1
9775
1 1: 25 1: 13 1: 5
9776
2 1: 25 1: 13 6: 10
9777
3 1: 25 1: 13 11: 15
9778
4 1: 25 1: 13 16: 20
9779
5 1: 25 14: 25 1: 5
9780
6 1: 25 14: 25 6: 10
9781
7 1: 25 14: 25 11: 15
9782
8 1: 25 14: 25 16: 20
9783
9784
InitMesh: MESH = 50 x 50 x 40 = 100000
9785
InitMesh: (bp) = 25 x 25 x 20 = 12500
9786
InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry
9787
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
9788
New grid distribution: 2
9789
1 8: 25 6: 25 1: 7
9790
2 8: 25 1: 5 1: 6
9791
3 8: 25 1: 5 7: 20
9792
4 1: 7 1: 5 8: 20
9793
5 1: 7 6: 25 1: 7
9794
6 1: 7 1: 5 1: 7
9795
7 8: 25 6: 25 8: 20
9796
8 1: 7 6: 25 8: 20
9797
New grid distribution: 3
9798
1 17: 25 7: 25 1: 14
9799
2 11: 25 1: 6 1: 13
9800
3 1: 10 1: 6 9: 20
9801
4 11: 25 1: 6 14: 20
9802
5 1: 16 7: 25 1: 7
9803
6 1: 10 1: 6 1: 8
9804
7 1: 16 7: 25 8: 20
9805
8 17: 25 7: 25 15: 20
9806
Setting up quadratic distribution...
9807
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
9808
PhiOnMesh: Number of (b)points on node 0 = 2520
9809
PhiOnMesh: nlist on node 0 = 4858
9810
9811
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
9812
scf: 1 -465.7732 -465.7760 -465.7760 0.00062 -1.8244
9813
scf: 2 -465.7732 -465.7732 -465.7732 0.00035 -1.8189
9814
scf: 3 -465.7732 -465.7732 -465.7732 0.00012 -1.8214
9815
scf: 4 -465.7732 -465.7732 -465.7732 0.00006 -1.8222
9816
9817
SCF Convergence by dMax criterion
9818
max |DM_out - DM_in|: 0.00005781
9819
SCF cycle converged after 4 iterations
9820
9821
Using DM_out to compute the final energy and forces
9822
9823
siesta: E_KS(eV) = -465.7732
9824
9825
siesta: Atomic forces (eV/Ang):
9826
1 -0.442447 -0.537831 -0.261451
9827
2 -0.709749 0.015952 -0.270821
9828
3 1.114425 0.325285 0.312891
9829
----------------------------------------
9830
Tot -0.037771 -0.196593 -0.219382
9831
----------------------------------------
9832
Max 1.114425
9833
Res 0.535036 sqrt( Sum f_i^2 / 3N )
9834
----------------------------------------
9835
Max 1.114425 constrained
9836
9837
Stress-tensor-Voigt (kbar): 5.39 -0.92 -0.18 1.10 0.28 1.76
9838
(Free)E + p*V (eV/cell) -466.1384
9839
Target enthalpy (eV/cell) -465.7732
9840
9841
siesta: Stress tensor (static) (eV/Ang**3):
9842
0.003404 0.000663 0.001081
9843
0.000663 -0.000374 0.000322
9844
0.001081 0.000322 -0.000002
9845
9846
siesta: Pressure (static): -1.61686054 kBar
9847
9848
siesta: Stress tensor (total) (eV/Ang**3):
9849
0.003362 0.000689 0.001099
9850
0.000689 -0.000575 0.000177
9851
0.001099 0.000177 -0.000113
9852
9853
siesta: Pressure (total): -1.42836593 kBar
9854
Anneal: Kinetic Energy= 5.3242781632149901E-003
9855
Anneal: Velocity scale factor = 0.99899949949937417
9856
Anneal: Cell scale factor = 1.0000003432106253
9857
9858
siesta: Temp_ion = 279.665 K
9859
9860
====================================
9861
Begin MD step = 15
9862
====================================
9863
9864
outcoor: Atomic coordinates (Ang):
9865
0.01186469 0.01172135 0.01164802 1 1 O
9866
0.65100475 0.74491506 0.03815694 2 2 H
9867
-0.86455625 0.23188033 -0.38303182 2 3 H
9868
9869
outcell: Unit cell vectors (Ang):
9870
8.000470 0.000000 0.000000
9871
0.000000 7.999507 0.000000
9872
0.000000 0.000000 6.400790
9873
9874
outcell: Cell vector modules (Ang) : 8.000470 7.999507 6.400790
9875
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
9876
outcell: Cell volume (Ang**3) : 409.6493
9877
New_DM. Step: 15
9878
Re-using DM from previous geometry...
9879
Extrapolating Density Matrix...
9880
New grid distribution: 1
9881
1 1: 25 1: 13 1: 5
9882
2 1: 25 1: 13 6: 10
9883
3 1: 25 1: 13 11: 15
9884
4 1: 25 1: 13 16: 20
9885
5 1: 25 14: 25 1: 5
9886
6 1: 25 14: 25 6: 10
9887
7 1: 25 14: 25 11: 15
9888
8 1: 25 14: 25 16: 20
9889
9890
InitMesh: MESH = 50 x 50 x 40 = 100000
9891
InitMesh: (bp) = 25 x 25 x 20 = 12500
9892
InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry
9893
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
9894
New grid distribution: 2
9895
1 8: 25 6: 25 1: 7
9896
2 8: 25 1: 5 1: 6
9897
3 8: 25 1: 5 7: 20
9898
4 1: 7 1: 5 8: 20
9899
5 1: 7 6: 25 1: 7
9900
6 1: 7 1: 5 1: 7
9901
7 8: 25 6: 25 8: 20
9902
8 1: 7 6: 25 8: 20
9903
New grid distribution: 3
9904
1 17: 25 7: 25 1: 14
9905
2 11: 25 1: 6 1: 13
9906
3 1: 10 1: 6 9: 20
9907
4 11: 25 1: 6 14: 20
9908
5 1: 16 7: 25 1: 7
9909
6 1: 10 1: 6 1: 8
9910
7 1: 16 7: 25 8: 20
9911
8 17: 25 7: 25 15: 20
9912
Setting up quadratic distribution...
9913
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
9914
PhiOnMesh: Number of (b)points on node 0 = 2520
9915
PhiOnMesh: nlist on node 0 = 4840
9916
9917
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
9918
scf: 1 -465.7735 -465.7761 -465.7761 0.00053 -1.8232
9919
scf: 2 -465.7735 -465.7735 -465.7735 0.00017 -1.8210
9920
scf: 3 -465.7735 -465.7735 -465.7735 0.00008 -1.8220
9921
9922
SCF Convergence by dMax criterion
9923
max |DM_out - DM_in|: 0.00007999
9924
SCF cycle converged after 3 iterations
9925
9926
Using DM_out to compute the final energy and forces
9927
9928
siesta: E_KS(eV) = -465.7735
9929
9930
siesta: Atomic forces (eV/Ang):
9931
1 -0.471048 -0.622438 -0.246643
9932
2 -0.652500 0.081818 -0.272678
9933
3 1.084922 0.340587 0.303160
9934
----------------------------------------
9935
Tot -0.038626 -0.200033 -0.216161
9936
----------------------------------------
9937
Max 1.084922
9938
Res 0.533532 sqrt( Sum f_i^2 / 3N )
9939
----------------------------------------
9940
Max 1.084922 constrained
9941
9942
Stress-tensor-Voigt (kbar): 5.11 -1.10 -0.18 1.01 0.32 1.74
9943
(Free)E + p*V (eV/cell) -466.0996
9944
Target enthalpy (eV/cell) -465.7735
9945
9946
siesta: Stress tensor (static) (eV/Ang**3):
9947
0.003243 0.000591 0.001060
9948
0.000592 -0.000496 0.000336
9949
0.001060 0.000335 -0.000008
9950
9951
siesta: Pressure (static): -1.46265389 kBar
9952
9953
siesta: Stress tensor (total) (eV/Ang**3):
9954
0.003188 0.000632 0.001086
9955
0.000633 -0.000687 0.000199
9956
0.001086 0.000198 -0.000112
9957
9958
siesta: Pressure (total): -1.27550678 kBar
9959
Anneal: Kinetic Energy= 5.3261589672791232E-003
9960
Anneal: Velocity scale factor = 0.99899949949937417
9961
Anneal: Cell scale factor = 1.0000003418746102
9962
9963
siesta: Temp_ion = 279.764 K
9964
9965
====================================
9966
Begin MD step = 16
9967
====================================
9968
9969
outcoor: Atomic coordinates (Ang):
9970
0.01189978 0.01194472 0.01158446 1 1 O
9971
0.64791546 0.74516358 0.03786131 2 2 H
9972
-0.86281293 0.22671174 -0.38687802 2 3 H
9973
9974
outcell: Unit cell vectors (Ang):
9975
8.000388 0.000000 0.000000
9976
0.000000 7.999524 0.000000
9977
0.000000 0.000000 6.400792
9978
9979
outcell: Cell vector modules (Ang) : 8.000388 7.999524 6.400792
9980
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
9981
outcell: Cell volume (Ang**3) : 409.6462
9982
New_DM. Step: 16
9983
Re-using DM from previous geometry...
9984
Extrapolating Density Matrix...
9985
New grid distribution: 1
9986
1 1: 25 1: 13 1: 5
9987
2 1: 25 1: 13 6: 10
9988
3 1: 25 1: 13 11: 15
9989
4 1: 25 1: 13 16: 20
9990
5 1: 25 14: 25 1: 5
9991
6 1: 25 14: 25 6: 10
9992
7 1: 25 14: 25 11: 15
9993
8 1: 25 14: 25 16: 20
9994
9995
InitMesh: MESH = 50 x 50 x 40 = 100000
9996
InitMesh: (bp) = 25 x 25 x 20 = 12500
9997
InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry
9998
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
9999
New grid distribution: 2
10000
1 8: 25 6: 25 1: 7
10001
2 8: 25 1: 5 1: 6
10002
3 8: 25 1: 5 7: 20
10003
4 1: 7 1: 5 8: 20
10004
5 1: 7 6: 25 1: 7
10005
6 1: 7 1: 5 1: 7
10006
7 8: 25 6: 25 8: 20
10007
8 1: 7 6: 25 8: 20
10008
New grid distribution: 3
10009
1 17: 25 7: 25 1: 14
10010
2 11: 25 1: 6 1: 13
10011
3 1: 10 1: 6 9: 20
10012
4 11: 25 1: 6 14: 20
10013
5 1: 16 7: 25 1: 7
10014
6 1: 10 1: 6 1: 8
10015
7 1: 16 7: 25 8: 20
10016
8 17: 25 7: 25 15: 20
10017
Setting up quadratic distribution...
10018
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
10019
PhiOnMesh: Number of (b)points on node 0 = 2520
10020
PhiOnMesh: nlist on node 0 = 4835
10021
10022
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
10023
scf: 1 -465.7743 -465.7767 -465.7767 0.00055 -1.8237
10024
scf: 2 -465.7743 -465.7743 -465.7743 0.00026 -1.8196
10025
scf: 3 -465.7743 -465.7743 -465.7743 0.00011 -1.8215
10026
scf: 4 -465.7743 -465.7743 -465.7743 0.00005 -1.8220
10027
10028
SCF Convergence by dMax criterion
10029
max |DM_out - DM_in|: 0.00005266
10030
SCF cycle converged after 4 iterations
10031
10032
Using DM_out to compute the final energy and forces
10033
10034
siesta: E_KS(eV) = -465.7743
10035
10036
siesta: Atomic forces (eV/Ang):
10037
1 -0.490632 -0.712475 -0.226242
10038
2 -0.589261 0.152254 -0.273366
10039
3 1.040346 0.356967 0.286912
10040
----------------------------------------
10041
Tot -0.039546 -0.203254 -0.212696
10042
----------------------------------------
10043
Max 1.040346
10044
Res 0.530904 sqrt( Sum f_i^2 / 3N )
10045
----------------------------------------
10046
Max 1.040346 constrained
10047
10048
Stress-tensor-Voigt (kbar): 4.76 -1.30 -0.19 0.91 0.35 1.69
10049
(Free)E + p*V (eV/cell) -466.0533
10050
Target enthalpy (eV/cell) -465.7743
10051
10052
siesta: Stress tensor (static) (eV/Ang**3):
10053
0.003042 0.000516 0.001022
10054
0.000516 -0.000627 0.000350
10055
0.001022 0.000350 -0.000020
10056
10057
siesta: Pressure (static): -1.27849332 kBar
10058
10059
siesta: Stress tensor (total) (eV/Ang**3):
10060
0.002971 0.000570 0.001056
10061
0.000571 -0.000808 0.000221
10062
0.001056 0.000221 -0.000119
10063
10064
siesta: Pressure (total): -1.09127876 kBar
10065
Anneal: Kinetic Energy= 5.3615395699495678E-003
10066
Anneal: Velocity scale factor = 0.99899949949937417
10067
Anneal: Cell scale factor = 1.0000003653145726
10068
10069
siesta: Temp_ion = 281.622 K
10070
10071
====================================
10072
Begin MD step = 17
10073
====================================
10074
10075
outcoor: Atomic coordinates (Ang):
10076
0.01192306 0.01215061 0.01151561 1 1 O
10077
0.64460954 0.74546960 0.03746267 2 2 H
10078
-0.86067946 0.22168885 -0.39060779 2 3 H
10079
10080
outcell: Unit cell vectors (Ang):
10081
8.000313 0.000000 0.000000
10082
0.000000 7.999545 0.000000
10083
0.000000 0.000000 6.400794
10084
10085
outcell: Cell vector modules (Ang) : 8.000313 7.999545 6.400794
10086
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
10087
outcell: Cell volume (Ang**3) : 409.6435
10088
New_DM. Step: 17
10089
Re-using DM from previous geometry...
10090
Extrapolating Density Matrix...
10091
New grid distribution: 1
10092
1 1: 25 1: 13 1: 5
10093
2 1: 25 1: 13 6: 10
10094
3 1: 25 1: 13 11: 15
10095
4 1: 25 1: 13 16: 20
10096
5 1: 25 14: 25 1: 5
10097
6 1: 25 14: 25 6: 10
10098
7 1: 25 14: 25 11: 15
10099
8 1: 25 14: 25 16: 20
10100
10101
InitMesh: MESH = 50 x 50 x 40 = 100000
10102
InitMesh: (bp) = 25 x 25 x 20 = 12500
10103
InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry
10104
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
10105
New grid distribution: 2
10106
1 8: 25 6: 25 1: 7
10107
2 8: 25 1: 5 1: 6
10108
3 8: 25 1: 5 7: 20
10109
4 1: 7 1: 5 8: 20
10110
5 1: 7 6: 25 1: 7
10111
6 1: 7 1: 5 1: 7
10112
7 8: 25 6: 25 8: 20
10113
8 1: 7 6: 25 8: 20
10114
New grid distribution: 3
10115
1 17: 25 7: 25 1: 14
10116
2 11: 25 1: 6 1: 13
10117
3 1: 10 1: 6 9: 20
10118
4 11: 25 1: 6 14: 20
10119
5 1: 16 7: 25 1: 7
10120
6 1: 10 1: 6 1: 8
10121
7 1: 16 7: 25 8: 20
10122
8 17: 25 7: 25 15: 20
10123
Setting up quadratic distribution...
10124
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
10125
PhiOnMesh: Number of (b)points on node 0 = 2520
10126
PhiOnMesh: nlist on node 0 = 4837
10127
10128
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
10129
scf: 1 -465.7755 -465.7775 -465.7775 0.00045 -1.8226
10130
scf: 2 -465.7755 -465.7755 -465.7755 0.00013 -1.8212
10131
scf: 3 -465.7755 -465.7755 -465.7755 0.00007 -1.8219
10132
10133
SCF Convergence by dMax criterion
10134
max |DM_out - DM_in|: 0.00006799
10135
SCF cycle converged after 3 iterations
10136
10137
Using DM_out to compute the final energy and forces
10138
10139
siesta: E_KS(eV) = -465.7755
10140
10141
siesta: Atomic forces (eV/Ang):
10142
1 -0.500004 -0.805522 -0.200652
10143
2 -0.521912 0.225110 -0.272978
10144
3 0.980793 0.374091 0.263992
10145
----------------------------------------
10146
Tot -0.041123 -0.206321 -0.209638
10147
----------------------------------------
10148
Max 0.980793
10149
Res 0.527921 sqrt( Sum f_i^2 / 3N )
10150
----------------------------------------
10151
Max 0.980793 constrained
10152
10153
Stress-tensor-Voigt (kbar): 4.35 -1.50 -0.21 0.81 0.39 1.62
10154
(Free)E + p*V (eV/cell) -466.0003
10155
Target enthalpy (eV/cell) -465.7755
10156
10157
siesta: Stress tensor (static) (eV/Ang**3):
10158
0.002802 0.000439 0.000969
10159
0.000439 -0.000763 0.000366
10160
0.000969 0.000366 -0.000040
10161
10162
siesta: Pressure (static): -1.06776428 kBar
10163
10164
siesta: Stress tensor (total) (eV/Ang**3):
10165
0.002713 0.000506 0.001009
10166
0.000507 -0.000934 0.000245
10167
0.001008 0.000244 -0.000133
10168
10169
siesta: Pressure (total): -0.87930494 kBar
10170
Anneal: Kinetic Energy= 5.4226392969576546E-003
10171
Anneal: Velocity scale factor = 0.99899949949937417
10172
Anneal: Cell scale factor = 1.0000004125481301
10173
10174
siesta: Temp_ion = 284.831 K
10175
10176
====================================
10177
Begin MD step = 18
10178
====================================
10179
10180
outcoor: Atomic coordinates (Ang):
10181
0.01193435 0.01233681 0.01144210 1 1 O
10182
0.64111301 0.74586063 0.03696138 2 2 H
10183
-0.85817928 0.21681784 -0.39423008 2 3 H
10184
10185
outcell: Unit cell vectors (Ang):
10186
8.000244 0.000000 0.000000
10187
0.000000 7.999569 0.000000
10188
0.000000 0.000000 6.400797
10189
10190
outcell: Cell vector modules (Ang) : 8.000244 7.999569 6.400797
10191
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
10192
outcell: Cell volume (Ang**3) : 409.6414
10193
New_DM. Step: 18
10194
Re-using DM from previous geometry...
10195
Extrapolating Density Matrix...
10196
New grid distribution: 1
10197
1 1: 25 1: 13 1: 5
10198
2 1: 25 1: 13 6: 10
10199
3 1: 25 1: 13 11: 15
10200
4 1: 25 1: 13 16: 20
10201
5 1: 25 14: 25 1: 5
10202
6 1: 25 14: 25 6: 10
10203
7 1: 25 14: 25 11: 15
10204
8 1: 25 14: 25 16: 20
10205
10206
InitMesh: MESH = 50 x 50 x 40 = 100000
10207
InitMesh: (bp) = 25 x 25 x 20 = 12500
10208
InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry
10209
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
10210
New grid distribution: 2
10211
1 8: 25 6: 25 1: 7
10212
2 8: 25 1: 5 1: 6
10213
3 8: 25 1: 5 7: 20
10214
4 1: 7 1: 5 8: 20
10215
5 1: 7 6: 25 1: 7
10216
6 1: 7 1: 5 1: 7
10217
7 8: 25 6: 25 8: 20
10218
8 1: 7 6: 25 8: 20
10219
New grid distribution: 3
10220
1 17: 25 7: 25 1: 14
10221
2 11: 25 1: 6 1: 13
10222
3 1: 10 1: 6 9: 20
10223
4 11: 25 1: 6 14: 20
10224
5 1: 16 7: 25 1: 7
10225
6 1: 10 1: 6 1: 8
10226
7 1: 16 7: 25 8: 20
10227
8 17: 25 7: 25 15: 20
10228
Setting up quadratic distribution...
10229
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
10230
PhiOnMesh: Number of (b)points on node 0 = 2520
10231
PhiOnMesh: nlist on node 0 = 4836
10232
10233
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
10234
scf: 1 -465.7769 -465.7786 -465.7786 0.00046 -1.8227
10235
scf: 2 -465.7769 -465.7769 -465.7769 0.00018 -1.8204
10236
scf: 3 -465.7769 -465.7769 -465.7769 0.00008 -1.8215
10237
10238
SCF Convergence by dMax criterion
10239
max |DM_out - DM_in|: 0.00008218
10240
SCF cycle converged after 3 iterations
10241
10242
Using DM_out to compute the final energy and forces
10243
10244
siesta: E_KS(eV) = -465.7769
10245
10246
siesta: Atomic forces (eV/Ang):
10247
1 -0.498173 -0.900407 -0.169325
10248
2 -0.451306 0.299606 -0.271557
10249
3 0.907292 0.391746 0.234638
10250
----------------------------------------
10251
Tot -0.042187 -0.209055 -0.206244
10252
----------------------------------------
10253
Max 0.907292
10254
Res 0.525617 sqrt( Sum f_i^2 / 3N )
10255
----------------------------------------
10256
Max 0.907292 constrained
10257
10258
Stress-tensor-Voigt (kbar): 3.87 -1.70 -0.25 0.71 0.43 1.51
10259
(Free)E + p*V (eV/cell) -465.9409
10260
Target enthalpy (eV/cell) -465.7769
10261
10262
siesta: Stress tensor (static) (eV/Ang**3):
10263
0.002526 0.000360 0.000900
10264
0.000361 -0.000901 0.000382
10265
0.000899 0.000382 -0.000066
10266
10267
siesta: Pressure (static): -0.83208697 kBar
10268
10269
siesta: Stress tensor (total) (eV/Ang**3):
10270
0.002418 0.000441 0.000944
10271
0.000441 -0.001062 0.000269
10272
0.000944 0.000268 -0.000155
10273
10274
siesta: Pressure (total): -0.64147901 kBar
10275
Anneal: Kinetic Energy= 5.5011585541671027E-003
10276
Anneal: Velocity scale factor = 0.99899949949937417
10277
Anneal: Cell scale factor = 1.0000004842254784
10278
10279
siesta: Temp_ion = 288.956 K
10280
10281
====================================
10282
Begin MD step = 19
10283
====================================
10284
10285
outcoor: Atomic coordinates (Ang):
10286
0.01193370 0.01250111 0.01136469 1 1 O
10287
0.63745310 0.74636474 0.03635818 2 2 H
10288
-0.85534110 0.21210511 -0.39775623 2 3 H
10289
10290
outcell: Unit cell vectors (Ang):
10291
8.000182 0.000000 0.000000
10292
0.000000 7.999596 0.000000
10293
0.000000 0.000000 6.400800
10294
10295
outcell: Cell vector modules (Ang) : 8.000182 7.999596 6.400800
10296
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
10297
outcell: Cell volume (Ang**3) : 409.6398
10298
New_DM. Step: 19
10299
Re-using DM from previous geometry...
10300
Extrapolating Density Matrix...
10301
New grid distribution: 1
10302
1 1: 25 1: 13 1: 5
10303
2 1: 25 1: 13 6: 10
10304
3 1: 25 1: 13 11: 15
10305
4 1: 25 1: 13 16: 20
10306
5 1: 25 14: 25 1: 5
10307
6 1: 25 14: 25 6: 10
10308
7 1: 25 14: 25 11: 15
10309
8 1: 25 14: 25 16: 20
10310
10311
InitMesh: MESH = 50 x 50 x 40 = 100000
10312
InitMesh: (bp) = 25 x 25 x 20 = 12500
10313
InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry
10314
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
10315
New grid distribution: 2
10316
1 8: 25 6: 25 1: 7
10317
2 8: 25 1: 5 1: 6
10318
3 8: 25 1: 5 7: 20
10319
4 1: 7 1: 5 8: 20
10320
5 1: 7 6: 25 1: 7
10321
6 1: 7 1: 5 1: 7
10322
7 8: 25 6: 25 8: 20
10323
8 1: 7 6: 25 8: 20
10324
New grid distribution: 3
10325
1 17: 25 7: 25 1: 14
10326
2 11: 25 1: 6 1: 13
10327
3 1: 10 1: 6 9: 20
10328
4 11: 25 1: 6 14: 20
10329
5 1: 16 7: 25 1: 7
10330
6 1: 10 1: 6 1: 8
10331
7 1: 16 7: 25 8: 20
10332
8 17: 25 7: 25 15: 20
10333
Setting up quadratic distribution...
10334
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
10335
PhiOnMesh: Number of (b)points on node 0 = 2520
10336
PhiOnMesh: nlist on node 0 = 4824
10337
10338
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
10339
scf: 1 -465.7784 -465.7798 -465.7798 0.00045 -1.8231
10340
scf: 2 -465.7784 -465.7784 -465.7784 0.00023 -1.8193
10341
scf: 3 -465.7784 -465.7784 -465.7784 0.00010 -1.8211
10342
10343
SCF Convergence by dMax criterion
10344
max |DM_out - DM_in|: 0.00009671
10345
SCF cycle converged after 3 iterations
10346
10347
Using DM_out to compute the final energy and forces
10348
10349
siesta: E_KS(eV) = -465.7784
10350
10351
siesta: Atomic forces (eV/Ang):
10352
1 -0.485247 -0.995206 -0.132657
10353
2 -0.378865 0.374409 -0.269014
10354
3 0.820281 0.409673 0.198837
10355
----------------------------------------
10356
Tot -0.043832 -0.211125 -0.202834
10357
----------------------------------------
10358
Max 0.995206
10359
Res 0.524914 sqrt( Sum f_i^2 / 3N )
10360
----------------------------------------
10361
Max 0.995206 constrained
10362
10363
Stress-tensor-Voigt (kbar): 3.35 -1.91 -0.30 0.60 0.47 1.38
10364
(Free)E + p*V (eV/cell) -465.8761
10365
Target enthalpy (eV/cell) -465.7784
10366
10367
siesta: Stress tensor (static) (eV/Ang**3):
10368
0.002219 0.000282 0.000815
10369
0.000283 -0.001040 0.000399
10370
0.000815 0.000399 -0.000100
10371
10372
siesta: Pressure (static): -0.57581908 kBar
10373
10374
siesta: Stress tensor (total) (eV/Ang**3):
10375
0.002092 0.000374 0.000863
10376
0.000375 -0.001191 0.000292
10377
0.000863 0.000292 -0.000184
10378
10379
siesta: Pressure (total): -0.38245040 kBar
10380
Anneal: Kinetic Energy= 5.5887512776874688E-003
10381
Anneal: Velocity scale factor = 0.99899949949937417
10382
Anneal: Cell scale factor = 1.0000005822615159
10383
10384
siesta: Temp_ion = 293.557 K
10385
10386
====================================
10387
Begin MD step = 20
10388
====================================
10389
10390
outcoor: Atomic coordinates (Ang):
10391
0.01192146 0.01264128 0.01128426 1 1 O
10392
0.63365763 0.74701005 0.03565423 2 2 H
10393
-0.85219864 0.20755712 -0.40120000 2 3 H
10394
10395
outcell: Unit cell vectors (Ang):
10396
8.000129 0.000000 0.000000
10397
0.000000 7.999626 0.000000
10398
0.000000 0.000000 6.400804
10399
10400
outcell: Cell vector modules (Ang) : 8.000129 7.999626 6.400804
10401
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
10402
outcell: Cell volume (Ang**3) : 409.6389
10403
New_DM. Step: 20
10404
Re-using DM from previous geometry...
10405
Extrapolating Density Matrix...
10406
New grid distribution: 1
10407
1 1: 25 1: 13 1: 5
10408
2 1: 25 1: 13 6: 10
10409
3 1: 25 1: 13 11: 15
10410
4 1: 25 1: 13 16: 20
10411
5 1: 25 14: 25 1: 5
10412
6 1: 25 14: 25 6: 10
10413
7 1: 25 14: 25 11: 15
10414
8 1: 25 14: 25 16: 20
10415
10416
InitMesh: MESH = 50 x 50 x 40 = 100000
10417
InitMesh: (bp) = 25 x 25 x 20 = 12500
10418
InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry
10419
ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905
10420
New grid distribution: 2
10421
1 8: 25 6: 25 1: 7
10422
2 8: 25 1: 5 1: 6
10423
3 8: 25 1: 5 7: 20
10424
4 1: 7 1: 5 8: 20
10425
5 1: 7 6: 25 1: 7
10426
6 1: 7 1: 5 1: 7
10427
7 8: 25 6: 25 8: 20
10428
8 1: 7 6: 25 8: 20
10429
New grid distribution: 3
10430
1 17: 25 7: 25 1: 14
10431
2 11: 25 1: 6 1: 13
10432
3 1: 10 1: 6 9: 20
10433
4 11: 25 1: 6 14: 20
10434
5 1: 16 7: 25 1: 7
10435
6 1: 10 1: 6 1: 8
10436
7 1: 16 7: 25 8: 20
10437
8 17: 25 7: 25 15: 20
10438
Setting up quadratic distribution...
10439
ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400
10440
PhiOnMesh: Number of (b)points on node 0 = 2520
10441
PhiOnMesh: nlist on node 0 = 4810
10442
10443
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
10444
scf: 1 -465.7799 -465.7809 -465.7809 0.00043 -1.8236
10445
scf: 2 -465.7799 -465.7799 -465.7799 0.00031 -1.8183
10446
scf: 3 -465.7799 -465.7799 -465.7799 0.00011 -1.8208
10447
scf: 4 -465.7799 -465.7799 -465.7799 0.00005 -1.8215
10448
10449
SCF Convergence by dMax criterion
10450
max |DM_out - DM_in|: 0.00004839
10451
SCF cycle converged after 4 iterations
10452
10453
Using DM_out to compute the final energy and forces
10454
10455
siesta: E_KS(eV) = -465.7799
10456
10457
siesta: Atomic forces (eV/Ang):
10458
1 -0.460250 -1.089477 -0.090269
10459
2 -0.306397 0.448540 -0.265927
10460
3 0.719998 0.427745 0.156444
10461
----------------------------------------
10462
Tot -0.046648 -0.213192 -0.199752
10463
----------------------------------------
10464
Max 1.089477
10465
Res 0.526895 sqrt( Sum f_i^2 / 3N )
10466
----------------------------------------
10467
Max 1.089477 constrained
10468
10469
Stress-tensor-Voigt (kbar): 2.79 -2.11 -0.36 0.50 0.51 1.23
10470
(Free)E + p*V (eV/cell) -465.8074
10471
Target enthalpy (eV/cell) -465.7799
10472
10473
siesta: Stress tensor (static) (eV/Ang**3):
10474
0.001888 0.000208 0.000716
10475
0.000208 -0.001178 0.000417
10476
0.000716 0.000416 -0.000141
10477
10478
siesta: Pressure (static): -0.30387470 kBar
10479
10480
siesta: Stress tensor (total) (eV/Ang**3):
10481
0.001742 0.000310 0.000767
10482
0.000310 -0.001319 0.000317
10483
0.000767 0.000317 -0.000222
10484
10485
siesta: Pressure (total): -0.10742659 kBar
10486
Anneal: Kinetic Energy= 5.6776243010860936E-003
10487
Anneal: Velocity scale factor = 0.99899949949937417
10488
Anneal: Cell scale factor = 1.0000007053405218
10489
10490
siesta: Temp_ion = 298.225 K
10491
10492
siesta: Program's energy decomposition (eV):
10493
siesta: Ebs = -102.845967
10494
siesta: Eions = 815.854478
10495
siesta: Ena = 175.101985
10496
siesta: Ekin = 353.210446
10497
siesta: Enl = -63.161987
10498
siesta: DEna = -2.958686
10499
siesta: DUscf = 0.781236
10500
siesta: DUext = 0.000000
10501
siesta: Exc = -112.898401
10502
siesta: eta*DQ = 0.000000
10503
siesta: Emadel = 0.000000
10504
siesta: Emeta = 0.000000
10505
siesta: Emolmec = 0.000000
10506
siesta: Ekinion = 0.077094
10507
siesta: Eharris = -465.702791
10508
siesta: Etot = -465.702791
10509
siesta: FreeEng = -465.702791
10510
10511
siesta: Final energy (eV):
10512
siesta: Band Struct. = -102.845967
10513
siesta: Kinetic = 353.210446
10514
siesta: Hartree = 415.268216
10515
siesta: Ext. field = 0.000000
10516
siesta: Exch.-corr. = -112.898401
10517
siesta: Ion-electron = -1138.677000
10518
siesta: Ion-ion = 17.316854
10519
siesta: Ekinion = 0.077094
10520
siesta: Total = -465.702791
10521
10522
siesta: Atomic forces (eV/Ang):
10523
siesta: 1 -0.460250 -1.089477 -0.090269
10524
siesta: 2 -0.306397 0.448540 -0.265927
10525
siesta: 3 0.719998 0.427745 0.156444
10526
siesta: ----------------------------------------
10527
siesta: Tot -0.046648 -0.213192 -0.199752
10528
10529
siesta: Stress tensor (static) (eV/Ang**3):
10530
siesta: 0.001888 0.000208 0.000716
10531
siesta: 0.000208 -0.001178 0.000417
10532
siesta: 0.000716 0.000416 -0.000141
10533
10534
siesta: Cell volume = 409.638891 Ang**3
10535
10536
siesta: Pressure (static):
10537
siesta: Solid Molecule Units
10538
siesta: -0.00000207 0.00000178 Ry/Bohr**3
10539
siesta: -0.00018966 0.00016388 eV/Ang**3
10540
siesta: -0.30387470 0.26257444 kBar
10541
(Free)E+ p_basis*V_orbitals = -465.194718
10542
(Free)Eharris+ p_basis*V_orbitals = -465.194718
10543
10544
siesta: Electric dipole (a.u.) = -0.117191 0.442747 -0.187298
10545
siesta: Electric dipole (Debye) = -0.297870 1.125351 -0.476064
10546
>> End of run: 10-JUN-2018 20:55:20
10547
Job completed
Loggerhead is a web-based interface for Breezy
Version: 2.0.1