1
Siesta Version: SIESTA_VERSION
2
Architecture : SIESTA_ARCH
8
* Running in serial mode with MPI
9
>> Start of run: 6-JUN-2015 23:05:27
11
***********************
13
***********************
15
reinit: Reading from h2o.fdf
17
reinit: -----------------------------------------------------------------------
18
reinit: System Name: Water molecule
19
reinit: -----------------------------------------------------------------------
20
reinit: System Label: h2o
21
reinit: -----------------------------------------------------------------------
23
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
24
Species number: 1 Label: O Atomic number: 8
25
Species number: 2 Label: H Atomic number: 1
26
Ground state valence configuration: 2s02 2p04
27
Reading pseudopotential information in formatted form from O.psf
29
Valence configuration for pseudopotential generation:
34
Ground state valence configuration: 1s01
35
Reading pseudopotential information in formatted form from H.psf
37
Valence configuration for pseudopotential generation:
42
For O, standard SIESTA heuristics set lmxkb to 3
43
(one more than the basis l, including polarization orbitals).
44
Use PS.lmax or PS.KBprojectors blocks to override.
45
For H, standard SIESTA heuristics set lmxkb to 2
46
(one more than the basis l, including polarization orbitals).
47
Use PS.lmax or PS.KBprojectors blocks to override.
50
===============================================================================
51
O Z= 8 Mass= 16.000 Charge= 0.17977+309
52
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
53
L=0 Nsemic=0 Cnfigmx=2
62
lambdas: 1.0000 1.0000
63
L=1 Nsemic=0 Cnfigmx=2
72
lambdas: 1.0000 1.0000
73
-------------------------------------------------------------------------------
74
L=0 Nkbl=1 erefs: 0.17977+309
75
L=1 Nkbl=1 erefs: 0.17977+309
76
L=2 Nkbl=1 erefs: 0.17977+309
77
L=3 Nkbl=1 erefs: 0.17977+309
78
===============================================================================
81
atom: Called for O (Z = 8)
83
read_vps: Pseudopotential generation method:
84
read_vps: ATM3 Troullier-Martins
85
Total valence charge: 6.00000
87
xc_check: Exchange-correlation functional:
88
xc_check: Ceperley-Alder
89
V l=0 = -2*Zval/r beyond r= 1.1278
90
V l=1 = -2*Zval/r beyond r= 1.1278
91
V l=2 = -2*Zval/r beyond r= 1.1278
92
V l=3 = -2*Zval/r beyond r= 1.1138
93
All V_l potentials equal beyond r= 1.1278
94
This should be close to max(r_c) in ps generation
95
All pots = -2*Zval/r beyond r= 1.1278
97
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
98
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
99
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
100
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
101
GHOST: No ghost state for L = 0
102
GHOST: No ghost state for L = 1
103
GHOST: No ghost state for L = 2
104
GHOST: No ghost state for L = 3
106
KBgen: Kleinman-Bylander projectors:
107
l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910
108
l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047
109
l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484
110
l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344
112
KBgen: Total number of Kleinman-Bylander projectors: 16
113
atom: -------------------------------------------------------------------------
115
atom: SANKEY-TYPE ORBITALS:
116
atom: Selected multiple-zeta basis: split
118
SPLIT: Orbitals with angular momentum L= 0
120
SPLIT: Basis orbitals for state 2s
122
SPLIT: PAO cut-off radius determined from an
123
SPLIT: energy shift= 0.020000 Ry
130
potential(screened) = -3.338677
131
potential(ionic) = -11.304675
138
potential(screened) = -3.917732
139
potential(ionic) = -12.476133
141
SPLIT: Orbitals with angular momentum L= 1
143
SPLIT: Basis orbitals for state 2p
145
SPLIT: PAO cut-off radius determined from an
146
SPLIT: energy shift= 0.020000 Ry
153
potential(screened) = -5.664827
154
potential(ionic) = -13.452360
161
potential(screened) = -7.897949
162
potential(ionic) = -16.611953
164
POLgen: Perturbative polarization orbital with L= 2
166
POLgen: Polarization orbital for state 2p
172
potential(screened) = -2.318209
173
potential(ionic) = -8.603170
174
atom: Total number of Sankey-type orbitals: 13
176
atm_pop: Valence configuration (for local Pseudopot. screening):
179
Vna: chval, zval: 6.00000 6.00000
181
Vna: Cut-off radius for the neutral-atom potential: 3.937239
183
atom: _________________________________________________________________________
186
===============================================================================
187
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
188
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
189
L=0 Nsemic=0 Cnfigmx=1
198
lambdas: 1.0000 1.0000
199
-------------------------------------------------------------------------------
200
L=0 Nkbl=1 erefs: 0.17977+309
201
L=1 Nkbl=1 erefs: 0.17977+309
202
L=2 Nkbl=1 erefs: 0.17977+309
203
===============================================================================
206
atom: Called for H (Z = 1)
208
read_vps: Pseudopotential generation method:
209
read_vps: ATM3 Troullier-Martins
210
Total valence charge: 1.00000
212
xc_check: Exchange-correlation functional:
213
xc_check: Ceperley-Alder
214
V l=0 = -2*Zval/r beyond r= 1.2343
215
V l=1 = -2*Zval/r beyond r= 1.2189
216
V l=2 = -2*Zval/r beyond r= 1.2189
217
All V_l potentials equal beyond r= 1.2343
218
This should be close to max(r_c) in ps generation
219
All pots = -2*Zval/r beyond r= 1.2343
221
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
222
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
223
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
224
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
225
GHOST: No ghost state for L = 0
226
GHOST: No ghost state for L = 1
227
GHOST: No ghost state for L = 2
229
KBgen: Kleinman-Bylander projectors:
230
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
231
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
232
l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281
234
KBgen: Total number of Kleinman-Bylander projectors: 9
235
atom: -------------------------------------------------------------------------
237
atom: SANKEY-TYPE ORBITALS:
238
atom: Selected multiple-zeta basis: split
240
SPLIT: Orbitals with angular momentum L= 0
242
SPLIT: Basis orbitals for state 1s
244
SPLIT: PAO cut-off radius determined from an
245
SPLIT: energy shift= 0.020000 Ry
252
potential(screened) = -1.378747
253
potential(ionic) = -1.915047
260
potential(screened) = -1.841447
261
potential(ionic) = -2.413582
263
POLgen: Perturbative polarization orbital with L= 1
265
POLgen: Polarization orbital for state 1s
271
potential(screened) = -0.689424
272
potential(ionic) = -1.169792
273
atom: Total number of Sankey-type orbitals: 5
275
atm_pop: Valence configuration (for local Pseudopot. screening):
277
Vna: chval, zval: 1.00000 1.00000
279
Vna: Cut-off radius for the neutral-atom potential: 4.828263
281
atom: _________________________________________________________________________
283
prinput: Basis input ----------------------------------------------------------
287
%block ChemicalSpeciesLabel
288
1 8 O # Species index, atomic number, species label
289
2 1 H # Species index, atomic number, species label
290
%endblock ChemicalSpeciesLabel
292
%block PAO.Basis # Define Basis set
293
O 2 # Species label, number of l-shells
294
n=2 0 2 # n, l, Nzeta
297
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
300
H 1 # Species label, number of l-shells
301
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
306
prinput: ----------------------------------------------------------------------
308
Dumping basis to NetCDF file O.ion.nc
309
Dumping basis to NetCDF file H.ion.nc
310
coor: Atomic-coordinates input format = Cartesian coordinates
313
siesta: Atomic coordinates (Bohr) and species
314
siesta: 0.00000 0.00000 0.00000 1 1
315
siesta: 1.43052 1.10738 0.00000 2 2
316
siesta: -1.43052 1.10738 0.00000 2 3
318
siesta: Automatic unit cell vectors (Ang):
319
siesta: 7.286412 0.000000 0.000000
320
siesta: 0.000000 5.746952 0.000000
321
siesta: 0.000000 0.000000 5.621012
323
siesta: System type = molecule
325
initatomlists: Number of atoms, orbitals, and projectors: 3 23 34
327
siesta: ******************** Simulation parameters ****************************
329
siesta: The following are some of the parameters of the simulation.
330
siesta: A complete list of the parameters used, including default values,
331
siesta: can be found in file out.fdf
333
redata: Non-Collinear-spin run = F
334
redata: SpinPolarized (Up/Down) run = F
335
redata: Number of spin components = T
336
redata: Long output = F
337
redata: Number of Atomic Species = 2
338
redata: Charge density info will appear in .RHO file
339
redata: Write Mulliken Pop. = NO
340
redata: Mesh Cutoff = 50.0000 Ry
341
redata: Net charge of the system = 0.0000 |e|
342
redata: Min. number of SCF Iter = 0
343
redata: Max. number of SCF Iter = 50
344
redata: Mix Hamiltonian instead of DM = F
345
redata: Mix after SCF convergence = T
346
redata: Mixing is linear
347
redata: Mix DM in first SCF step = F
348
redata: Write Pulay info on disk = F
349
redata: Discard 1st Pulay DM after kick = F
350
redata: New DM Mixing Weight = 0.2500
351
redata: New DM Occupancy tolerance = 0.000000000001
352
redata: No kicks to SCF
353
redata: DM Mixing Weight for Kicks = 0.5000
354
redata: DM Tolerance for SCF = 0.000100
355
redata: Require H convergence for SCF = F
356
redata: Hamiltonian Tolerance in SCF = 0.000100 Ry
357
redata: Require (free) Energy convergence in SCF = F
358
redata: DM (free)Energy tolerance for SCF = = 0.000010 eV
359
redata: Require Harris convergence for SCF = F
360
redata: DM Harris energy tolerance for SCF = 0.000010 eV
361
redata: Using Saved Data (generic) = F
362
redata: Use continuation files for DM = F
363
redata: Neglect nonoverlap interactions = F
364
redata: Method of Calculation = Diagonalization
365
redata: Divide and Conquer = T
366
redata: Electronic Temperature = 0.0019 Ry
367
redata: Fix the spin of the system = F
368
redata: Dynamics option = Verlet MD run
369
redata: Initial MD time step = 1
370
redata: Final MD time step = 1
371
redata: Length of MD time step = 1.0000 fs
372
redata: Initial Temperature of MD run = 0.0000 K
373
redata: Perform a MD quench = F
374
redata: Save data in SIESTA.nc = F
375
redata: ***********************************************************************
376
Size of DM history Fstack: 4
377
Total number of electrons: 8.000000
378
Total ionic charge: 8.000000
380
* ProcessorY, Blocksize: 1 24
383
* Orbital distribution balance (max,min): 23 23
385
Kpoints in: 1 . Kpoints trimmed: 1
387
siesta: k-grid: Number of k-points = 1
388
siesta: k-grid: Cutoff (effective) = 2.811 Ang
389
siesta: k-grid: Supercell and displacements
390
siesta: k-grid: 1 0 0 0.000
391
siesta: k-grid: 0 1 0 0.000
392
siesta: k-grid: 0 0 1 0.000
394
siesta-lua: calling siesta_comm() @ 1
395
lua: siesta_get, Node = 1
396
siesta2lua; dtype = d0, var = SCF.MixingWeight
397
siesta2lua; dtype = d2, var = geom.fa
398
siesta2lua; dtype = d2, var = geom.xa
399
Lua-msg: ...After initialization...
400
lua: siesta_return, Node = 1
402
siesta: ==============================
404
==============================
406
outcell: Unit cell vectors (Ang):
407
7.286412 0.000000 0.000000
408
0.000000 5.746952 0.000000
409
0.000000 0.000000 5.621012
411
outcell: Cell vector modules (Ang) : 7.286412 5.746952 5.621012
412
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
413
outcell: Cell volume (Ang**3) : 235.3780
414
<dSpData1D:S in state_init at geom step 1
415
<sparsity:sparsity for geom step 1
416
nrows_g=23 nrows=23 sparsity=1.0000 nnzs=529, refcount: 7>
417
<dData1D:(new from dSpData1D) n=529, refcount: 1>
420
Initializing Density Matrix...
421
DM after filling with atomic data:
422
<dSpData2D:(DM initialized from atoms)
423
<sparsity:sparsity for geom step 1
424
nrows_g=23 nrows=23 sparsity=1.0000 nnzs=529, refcount: 8>
425
<dData2D:(DMatomic) n=529 m=1, refcount: 1>
427
New grid distribution: 1
430
InitMesh: MESH = 32 x 30 x 24 = 23040
431
InitMesh: (bp) = 16 x 15 x 12 = 2880
432
InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry
433
ExtMesh (bp) on 0 = 40 x 43 x 36 = 61920
434
PhiOnMesh: Number of (b)points on node 0 = 2880
435
PhiOnMesh: nlist on node 0 = 15001
436
siesta-lua: calling siesta_comm() @ 2
437
lua: siesta_get, Node = 1
438
siesta2lua; dtype = d0, var = SCF.MixingWeight
439
siesta2lua; dtype = d2, var = geom.fa
440
siesta2lua; dtype = d2, var = geom.xa
441
Lua-msg: ...At start of SCF...
442
lua: siesta_return, Node = 1
443
lua2siesta; dtype = d0, var = SCF.MixingWeight
444
{ -1, -1}: On entry to PDSYEVD parameter number 602 had an illegal value
445
rdiag-debug: Node=0, lwork= 668, lworkq= 0, liwork= 118, liworkq= 0
447
stepf: Fermi-Dirac step function
449
siesta: Program's energy decomposition (eV):
450
siesta: Ebs = -122.646904
451
siesta: Eions = 815.854478
452
siesta: Ena = 175.154321
453
siesta: Ekin = 341.667403
454
siesta: Enl = -52.736757
455
siesta: DEna = -0.000000
456
siesta: DUscf = 0.000000
457
siesta: DUext = 0.000000
458
siesta: Exc = -109.951256
459
siesta: eta*DQ = 0.000000
460
siesta: Emadel = 0.000000
461
siesta: Emeta = 0.000000
462
siesta: Emolmec = 0.000000
463
siesta: Ekinion = 0.000000
464
siesta: Eharris = -466.432274
465
siesta: Etot = -461.720767
466
siesta: FreeEng = -461.720767
468
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)dHmx(Ry)
469
scf: 1 -466.4323 -461.7208 -461.7208 1.4387 -4.2540 0.0000
470
timer: Routine,Calls,Time,% = IterSCF 1 0.060 2.85
471
siesta-lua: calling siesta_comm() @ 2
472
lua: siesta_get, Node = 1
473
siesta2lua; dtype = d0, var = SCF.MixingWeight
474
siesta2lua; dtype = d2, var = geom.fa
475
siesta2lua; dtype = d2, var = geom.xa
476
Lua-msg: ...At start of SCF...
477
lua: siesta_return, Node = 1
478
lua2siesta; dtype = d0, var = SCF.MixingWeight
479
scf: 2 -466.8722 -465.2445 -465.2445 0.1756 -0.1529 0.4633
480
siesta-lua: calling siesta_comm() @ 2
481
lua: siesta_get, Node = 1
482
siesta2lua; dtype = d0, var = SCF.MixingWeight
483
siesta2lua; dtype = d2, var = geom.fa
484
siesta2lua; dtype = d2, var = geom.xa
485
Lua-msg: ...At start of SCF...
486
lua: siesta_return, Node = 1
487
lua2siesta; dtype = d0, var = SCF.MixingWeight
488
scf: 3 -465.9123 -465.4688 -465.4688 0.0466 -1.6501 0.1820
489
siesta-lua: calling siesta_comm() @ 2
490
lua: siesta_get, Node = 1
491
siesta2lua; dtype = d0, var = SCF.MixingWeight
492
siesta2lua; dtype = d2, var = geom.fa
493
siesta2lua; dtype = d2, var = geom.xa
494
Lua-msg: ...At start of SCF...
495
lua: siesta_return, Node = 1
496
lua2siesta; dtype = d0, var = SCF.MixingWeight
497
scf: 4 -465.8455 -465.5742 -465.5742 0.0145 -2.0457 0.0482
498
siesta-lua: calling siesta_comm() @ 2
499
lua: siesta_get, Node = 1
500
siesta2lua; dtype = d0, var = SCF.MixingWeight
501
siesta2lua; dtype = d2, var = geom.fa
502
siesta2lua; dtype = d2, var = geom.xa
503
Lua-msg: ...At start of SCF...
504
lua: siesta_return, Node = 1
505
lua2siesta; dtype = d0, var = SCF.MixingWeight
506
scf: 5 -465.8411 -465.6491 -465.6491 0.0095 -2.1412 0.0122
507
siesta-lua: calling siesta_comm() @ 2
508
lua: siesta_get, Node = 1
509
siesta2lua; dtype = d0, var = SCF.MixingWeight
510
siesta2lua; dtype = d2, var = geom.fa
511
siesta2lua; dtype = d2, var = geom.xa
512
Lua-msg: ...At start of SCF...
513
lua: siesta_return, Node = 1
514
lua2siesta; dtype = d0, var = SCF.MixingWeight
515
scf: 6 -465.8407 -465.7047 -465.7047 0.0078 -2.1596 0.0028
516
siesta-lua: calling siesta_comm() @ 2
517
lua: siesta_get, Node = 1
518
siesta2lua; dtype = d0, var = SCF.MixingWeight
519
siesta2lua; dtype = d2, var = geom.fa
520
siesta2lua; dtype = d2, var = geom.xa
521
Lua-msg: ...At start of SCF...
522
lua: siesta_return, Node = 1
523
lua2siesta; dtype = d0, var = SCF.MixingWeight
524
scf: 7 -465.8407 -465.7455 -465.7455 0.0055 -2.1612 0.0006
525
siesta-lua: calling siesta_comm() @ 2
526
lua: siesta_get, Node = 1
527
siesta2lua; dtype = d0, var = SCF.MixingWeight
528
siesta2lua; dtype = d2, var = geom.fa
529
siesta2lua; dtype = d2, var = geom.xa
530
Lua-msg: ...At start of SCF...
531
lua: siesta_return, Node = 1
532
lua2siesta; dtype = d0, var = SCF.MixingWeight
533
scf: 8 -465.8407 -465.7750 -465.7750 0.0038 -2.1601 0.0003
534
siesta-lua: calling siesta_comm() @ 2
535
lua: siesta_get, Node = 1
536
siesta2lua; dtype = d0, var = SCF.MixingWeight
537
siesta2lua; dtype = d2, var = geom.fa
538
siesta2lua; dtype = d2, var = geom.xa
539
Lua-msg: ...At start of SCF...
540
lua: siesta_return, Node = 1
541
lua2siesta; dtype = d0, var = SCF.MixingWeight
542
scf: 9 -465.8407 -465.7960 -465.7960 0.0025 -2.1593 0.0002
543
siesta-lua: calling siesta_comm() @ 2
544
lua: siesta_get, Node = 1
545
siesta2lua; dtype = d0, var = SCF.MixingWeight
546
siesta2lua; dtype = d2, var = geom.fa
547
siesta2lua; dtype = d2, var = geom.xa
548
Lua-msg: ...At start of SCF...
549
lua: siesta_return, Node = 1
550
lua2siesta; dtype = d0, var = SCF.MixingWeight
551
scf: 10 -465.8407 -465.8108 -465.8108 0.0017 -2.1588 0.0001
552
siesta-lua: calling siesta_comm() @ 2
553
lua: siesta_get, Node = 1
554
siesta2lua; dtype = d0, var = SCF.MixingWeight
555
siesta2lua; dtype = d2, var = geom.fa
556
siesta2lua; dtype = d2, var = geom.xa
557
Lua-msg: ...At start of SCF...
558
lua: siesta_return, Node = 1
559
lua2siesta; dtype = d0, var = SCF.MixingWeight
560
scf: 11 -465.8407 -465.8209 -465.8209 0.0011 -2.1586 0.0001
561
siesta-lua: calling siesta_comm() @ 2
562
lua: siesta_get, Node = 1
563
siesta2lua; dtype = d0, var = SCF.MixingWeight
564
siesta2lua; dtype = d2, var = geom.fa
565
siesta2lua; dtype = d2, var = geom.xa
566
Lua-msg: ...At start of SCF...
567
lua: siesta_return, Node = 1
568
lua2siesta; dtype = d0, var = SCF.MixingWeight
569
scf: 12 -465.8407 -465.8278 -465.8278 0.0007 -2.1586 0.0000
570
siesta-lua: calling siesta_comm() @ 2
571
lua: siesta_get, Node = 1
572
siesta2lua; dtype = d0, var = SCF.MixingWeight
573
siesta2lua; dtype = d2, var = geom.fa
574
siesta2lua; dtype = d2, var = geom.xa
575
Lua-msg: ...At start of SCF...
576
lua: siesta_return, Node = 1
577
lua2siesta; dtype = d0, var = SCF.MixingWeight
578
scf: 13 -465.8407 -465.8325 -465.8325 0.0004 -2.1585 0.0000
579
siesta-lua: calling siesta_comm() @ 2
580
lua: siesta_get, Node = 1
581
siesta2lua; dtype = d0, var = SCF.MixingWeight
582
siesta2lua; dtype = d2, var = geom.fa
583
siesta2lua; dtype = d2, var = geom.xa
584
Lua-msg: ...At start of SCF...
585
lua: siesta_return, Node = 1
586
lua2siesta; dtype = d0, var = SCF.MixingWeight
587
scf: 14 -465.8407 -465.8355 -465.8355 0.0003 -2.1585 0.0000
588
siesta-lua: calling siesta_comm() @ 2
589
lua: siesta_get, Node = 1
590
siesta2lua; dtype = d0, var = SCF.MixingWeight
591
siesta2lua; dtype = d2, var = geom.fa
592
siesta2lua; dtype = d2, var = geom.xa
593
Lua-msg: ...At start of SCF...
594
lua: siesta_return, Node = 1
595
lua2siesta; dtype = d0, var = SCF.MixingWeight
596
scf: 15 -465.8407 -465.8375 -465.8375 0.0002 -2.1585 0.0000
597
siesta-lua: calling siesta_comm() @ 2
598
lua: siesta_get, Node = 1
599
siesta2lua; dtype = d0, var = SCF.MixingWeight
600
siesta2lua; dtype = d2, var = geom.fa
601
siesta2lua; dtype = d2, var = geom.xa
602
Lua-msg: ...At start of SCF...
603
lua: siesta_return, Node = 1
604
lua2siesta; dtype = d0, var = SCF.MixingWeight
605
scf: 16 -465.8407 -465.8387 -465.8387 0.0001 -2.1585 0.0000
606
siesta-lua: calling siesta_comm() @ 2
607
lua: siesta_get, Node = 1
608
siesta2lua; dtype = d0, var = SCF.MixingWeight
609
siesta2lua; dtype = d2, var = geom.fa
610
siesta2lua; dtype = d2, var = geom.xa
611
Lua-msg: ...At start of SCF...
612
lua: siesta_return, Node = 1
613
lua2siesta; dtype = d0, var = SCF.MixingWeight
614
scf: 17 -465.8407 -465.8395 -465.8395 0.0001 -2.1585 0.0000
616
SCF Convergence by dDmax criteria
617
max |DM_out - DM_in|: 0.00006170
618
SCF cycle converged after 17 iterations
620
Using DM_mixed to compute the final energy and forces
621
Consider using 'SCF.MixAfterConvergence F', mixing H or mixing the charge density
623
siesta: E_KS(eV) = -465.8400
625
siesta: E_KS - E_eggbox = -465.8400
626
siesta-lua: calling siesta_comm() @ 3
627
lua: siesta_get, Node = 1
628
siesta2lua; dtype = d0, var = SCF.MixingWeight
629
siesta2lua; dtype = d2, var = geom.fa
630
siesta2lua; dtype = d2, var = geom.xa
631
Lua-msg: ...At atomic movement...
632
lua: siesta_return, Node = 1
633
lua2siesta; dtype = d0, var = SCF.MixingWeight
634
lua2siesta; dtype = d2, var = geom.fa
636
siesta: Atomic forces (eV/Ang):
637
----------------------------------------
638
Tot 0.000000 0.055938 -0.000000
639
----------------------------------------
641
Res 0.399881 sqrt( Sum f_i^2 / 3N )
642
----------------------------------------
643
Max 0.501702 constrained
645
Stress-tensor-Voigt (kbar): -20.21 -3.68 22.43 -0.00 0.00 -0.00
646
(Free)E + p*V (eV/cell) -465.7688
647
Target enthalpy (eV/cell) -465.8400
649
siesta: Stress tensor (static) (eV/Ang**3):
650
-0.012612 0.000000 -0.000000
651
-0.000000 -0.002295 -0.000000
652
-0.000000 0.000000 0.013999
654
siesta: Pressure (static): 0.48467163 kBar
656
siesta: Stress tensor (total) (eV/Ang**3):
657
-0.012612 0.000000 -0.000000
658
-0.000000 -0.002295 -0.000000
659
-0.000000 0.000000 0.013999
661
siesta: Pressure (total): 0.48467163 kBar
663
siesta: Temp_ion = 0.000 K
664
siesta-lua: calling siesta_comm() @ 4
665
lua: siesta_get, Node = 1
666
siesta2lua; dtype = d0, var = SCF.MixingWeight
667
siesta2lua; dtype = d2, var = geom.fa
668
siesta2lua; dtype = d2, var = geom.xa
669
Lua-msg: ...At analysis...
686
SCF.KickMixingWeight,
687
Write.MullikenPopDenChar,
694
ElectronicTemperature,
718
E.exchange_correlation,
723
lua: siesta_return, Node = 1
725
siesta: Program's energy decomposition (eV):
726
siesta: Ebs = -104.740558
727
siesta: Eions = 815.854478
728
siesta: Ena = 175.154321
729
siesta: Ekin = 350.791578
730
siesta: Enl = -61.961836
731
siesta: DEna = -1.782292
732
siesta: DUscf = 0.727465
733
siesta: DUext = 0.000000
734
siesta: Exc = -112.914739
735
siesta: eta*DQ = 0.000000
736
siesta: Emadel = 0.000000
737
siesta: Emeta = 0.000000
738
siesta: Emolmec = 0.000000
739
siesta: Ekinion = 0.000000
740
siesta: Eharris = -465.840673
741
siesta: Etot = -465.839981
742
siesta: FreeEng = -465.839981
744
siesta: Final energy (eV):
745
siesta: Band Struct. = -104.740558
746
siesta: Kinetic = 350.791578
747
siesta: Hartree = 382.623745
748
siesta: Ext. field = 0.000000
749
siesta: Exch.-corr. = -112.914739
750
siesta: Ion-electron = -1072.834690
751
siesta: Ion-ion = -13.505875
752
siesta: Ekinion = 0.000000
753
siesta: Total = -465.839981
755
siesta: Atomic forces (eV/Ang):
756
siesta: 1 0.000000 -0.501702 -0.000000
757
siesta: 2 0.718316 0.278820 -0.000000
758
siesta: 3 -0.718316 0.278820 -0.000000
759
siesta: ----------------------------------------
760
siesta: Tot 0.000000 0.055938 -0.000000
762
siesta: Constrained forces (eV/Ang):
763
siesta: 1 0.000000 -0.501702 -0.000000
764
siesta: 2 0.000000 0.000000 0.000000
765
siesta: 3 0.000000 0.000000 0.000000
766
siesta: ----------------------------------------
767
siesta: Tot 0.000000 -0.501702 -0.000000
769
siesta: Stress tensor (static) (eV/Ang**3):
770
siesta: -0.012612 0.000000 -0.000000
771
siesta: -0.000000 -0.002295 -0.000000
772
siesta: -0.000000 0.000000 0.013999
774
siesta: Cell volume = 235.378012 Ang**3
776
siesta: Pressure (static):
777
siesta: Solid Molecule Units
778
siesta: 0.00000329 -0.00001818 Ry/Bohr**3
779
siesta: 0.00030250 -0.00166944 eV/Ang**3
780
siesta: 0.48467163 -2.67475912 kBar
781
(Free)E+ p_basis*V_orbitals = -465.254813
782
(Free)Eharris+ p_basis*V_orbitals = -465.255506
784
siesta: Electric dipole (a.u.) = 0.000000 0.558227 0.000000
785
siesta: Electric dipole (Debye) = 0.000000 1.418872 0.000000
787
dhscf: Vacuum level (max, mean) = 0.636936 -0.068258 eV
789
timer: Elapsed wall time (sec) = 3.322
790
timer: CPU execution times (sec):
792
Routine Calls Time/call Tot.time %
793
siesta 1 3.304 3.304 100.00
794
Setup 1 0.256 0.256 7.75
795
bands 1 0.000 0.000 0.00
796
writewave 1 0.000 0.000 0.00
797
KSV_init 1 0.000 0.000 0.00
798
IterMD 1 2.992 2.992 90.56
799
STinit 1 0.384 0.384 11.62
800
hsparse 1 0.004 0.004 0.12
801
overlap 1 0.376 0.376 11.38
802
Setup_H0 1 1.408 1.408 42.62
803
naefs 2 0.000 0.000 0.00
804
MolMec 2 0.000 0.000 0.00
805
kinefsm 2 0.182 0.364 11.02
806
nlefsm 2 0.486 0.972 29.42
807
DHSCF_Init 1 0.076 0.076 2.30
808
DHSCF1 1 0.012 0.012 0.36
809
INITMESH 1 0.000 0.000 0.00
810
DHSCF2 1 0.064 0.064 1.94
811
REMESH 1 0.008 0.008 0.24
812
REORD 45 0.000 0.008 0.24
813
PHION 1 0.032 0.032 0.97
814
COMM_BSC 40 0.000 0.008 0.24
815
POISON 20 0.015 0.300 9.08
816
fft 40 0.006 0.256 7.75
817
IterSCF 17 0.061 1.040 31.48
818
setup_H 17 0.061 1.036 31.36
819
DHSCF 19 0.065 1.232 37.29
820
DHSCF3 19 0.061 1.152 34.87
821
rhoofd 19 0.026 0.500 15.13
822
cellXC 19 0.006 0.108 3.27
823
vmat 18 0.010 0.188 5.69
824
writeHSX 18 0.000 0.004 0.12
825
compute_dm 17 0.000 0.004 0.12
826
diagon 17 0.000 0.004 0.12
827
r-eigvec 17 0.000 0.000 0.00
828
r-buildHS 17 0.000 0.000 0.00
829
rdiag 17 0.000 0.000 0.00
830
rdiag1 17 0.000 0.000 0.00
831
rdiag2 17 0.000 0.000 0.00
832
rdiag3 17 0.000 0.000 0.00
833
rdiag4 17 0.000 0.000 0.00
834
r-buildD 17 0.000 0.004 0.12
835
MIXER 17 0.000 0.000 0.00
836
PostSCF 1 0.152 0.152 4.60
837
DHSCF4 1 0.080 0.080 2.42
838
dfscf 1 0.076 0.076 2.30
839
overfsm 1 0.004 0.004 0.12
840
STanaly 1 0.000 0.000 0.00
841
SIMOVE 1 0.000 0.000 0.00
842
optical 1 0.000 0.000 0.00
844
>> End of run: 6-JUN-2015 23:05:30
added
removed
Tests/Reference/h2o_lua.out
