1
All connections between all procs tested: SUCCESS
2
argument 1 = nwxc_pspw_4sb.nw
6
============================== echo of input deck ==============================
7
# $Id: nwxc_pspw_3he.nw 23623 2013-02-22 20:24:08Z d3y133 $
22
# LDA exchange-correlation
27
boundary_conditions aperiodic
29
SC 20.0 #Not checking automatic unit cell generation
31
lcao #added 3/26/10 because of changed default
36
# GGA exchange-correlation
41
boundary_conditions aperiodic
43
SC 20.0 #Not checking automatic unit cell generation
45
lcao #added 3/26/10 because of changed default
53
boundary_conditions aperiodic
55
SC 20.0 #Not checking automatic unit cell generation
57
lcao #added 3/26/10 because of changed default
65
boundary_conditions aperiodic
67
SC 20.0 #Not checking automatic unit cell generation
69
lcao #added 3/26/10 because of changed default
77
# boundary_conditions aperiodic
79
# SC 20.0 #Not checking automatic unit cell generation
81
# lcao #added 3/26/10 because of changed default
89
boundary_conditions aperiodic
91
SC 20.0 #Not checking automatic unit cell generation
93
lcao #added 3/26/10 because of changed default
101
boundary_conditions aperiodic
103
SC 20.0 #Not checking automatic unit cell generation
105
lcao #added 3/26/10 because of changed default
113
boundary_conditions aperiodic
115
SC 20.0 #Not checking automatic unit cell generation
117
lcao #added 3/26/10 because of changed default
125
boundary_conditions aperiodic
127
SC 20.0 #Not checking automatic unit cell generation
129
lcao #added 3/26/10 because of changed default
137
boundary_conditions aperiodic
139
SC 20.0 #Not checking automatic unit cell generation
141
lcao #added 3/26/10 because of changed default
149
boundary_conditions aperiodic
151
SC 20.0 #Not checking automatic unit cell generation
153
lcao #added 3/26/10 because of changed default
161
boundary_conditions aperiodic
163
SC 20.0 #Not checking automatic unit cell generation
165
lcao #added 3/26/10 because of changed default
169
================================================================================
176
Northwest Computational Chemistry Package (NWChem) 6.1.1
177
--------------------------------------------------------
180
Environmental Molecular Sciences Laboratory
181
Pacific Northwest National Laboratory
184
Copyright (c) 1994-2012
185
Pacific Northwest National Laboratory
186
Battelle Memorial Institute
188
NWChem is an open-source computational chemistry package
189
distributed under the terms of the
190
Educational Community License (ECL) 2.0
191
A copy of the license is included with this distribution
192
in the LICENSE.TXT file
197
This software and its documentation were developed at the
198
EMSL at Pacific Northwest National Laboratory, a multiprogram
199
national laboratory, operated for the U.S. Department of Energy
200
by Battelle under Contract Number DE-AC05-76RL01830. Support
201
for this work was provided by the Department of Energy Office
202
of Biological and Environmental Research, Office of Basic
203
Energy Sciences, and the Office of Advanced Scientific Computing.
210
program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem
211
date = Thu Mar 7 10:07:30 2013
213
compiled = Tue_Mar_05_18:24:09_2013
214
source = /home/d3y133/nwchem-dev/nwchem-ref
215
nwchem branch = Development
216
nwchem revision = 23625
218
input = nwxc_pspw_4sb.nw
220
data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db
230
heap = 13107201 doubles = 100.0 Mbytes
231
stack = 13107201 doubles = 100.0 Mbytes
232
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
233
total = 52428802 doubles = 400.0 Mbytes
238
Directory information
239
---------------------
241
0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir
242
0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir
252
Scaling coordinates for geometry "geometry" by 1.889725989
253
(inverse scale = 0.529177249)
257
Geometry "geometry" -> ""
258
-------------------------
260
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
263
---- ---------------- ---------- -------------- -------------- --------------
264
1 Sb 51.0000 0.00000000 0.00000000 0.00000000
272
Effective nuclear repulsion energy (a.u.) 0.0000000000
274
Nuclear Dipole moment (a.u.)
275
----------------------------
277
---------------- ---------------- ----------------
278
0.0000000000 0.0000000000 0.0000000000
285
Sb 0.00000000 0.00000000 0.00000000
287
****************************************************
289
* NWPW PSPW Calculation *
291
* [ (Grassman/Stiefel manifold implementation) ] *
293
* [ NorthWest Chemistry implementation ] *
295
* version #5.10 06/12/02 *
297
* This code was developed by Eric J. Bylaska, *
298
* and was based upon algorithms and code *
299
* developed by the group of Prof. John H. Weare *
301
****************************************************
302
>>> JOB STARTED AT Thu Mar 7 10:07:30 2013 <<<
303
================ input data ========================
304
library name resolved from: environment
305
NWCHEM_NWPW_LIBRARY set to: </home/d3y133/nwchem-dev/nwchem-ref/QA/../src/nwpw/libraryps/>
306
Generating 1d pseudopotential for Sb
308
Generated formatted_filename: /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/Sb.vpp
309
library name resolved from: environment
310
NWCHEM_NWPW_LIBRARY set to: </home/d3y133/nwchem-dev/nwchem-ref/QA/../src/nwpw/libraryps/>
312
Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/Sb.aorb
314
lcao guess, initial psi:nwxc_dat.movecs
315
- spin, nalpha, nbeta: 2 4 1
317
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
319
number of processors used: 1
320
processor grid : 1 x 1
321
parallel mapping :2d hilbert
322
parallel mapping : balanced
326
boundary conditions = aperiodic (version4)
327
electron spin = unrestricted
328
exchange-correlation = LDA (Vosko et al) parameterization
330
elements involved in the cluster:
331
1: Sb valence charge: 5.0000 lmax= 1
332
comment : Troullier-Martins pseudopotential
333
pseudpotential type : 0
334
highest angular component : 1
335
local potential used : 0
336
number of non-local projections: 3
337
aperiodic cutoff radius : 1.000
338
semicore corrections included : 1.800 (radius) 3.453 (charge)
347
number of electrons: spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
348
number of orbitals : spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
351
cell_name: cell_default
352
lattice: a1=< 20.000 0.000 0.000 >
353
a2=< 0.000 20.000 0.000 >
354
a3=< 0.000 0.000 20.000 >
355
reciprocal: b1=< 0.314 0.000 0.000 >
356
b2=< 0.000 0.314 0.000 >
357
b3=< 0.000 0.000 0.314 >
358
lattice: a= 20.000 b= 20.000 c= 20.000
359
alpha= 90.000 beta= 90.000 gamma= 90.000
362
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
363
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
365
technical parameters:
366
time step= 5.80 ficticious mass= 400000.0
367
tolerance=.100E-06 (energy) 0.100E-06 (density)
368
maximum iterations = 1000 ( 10 inner 100 outer )
374
== Energy Calculation ==
377
============ Grassmann lmbfgs iteration ============
378
>>> ITERATION STARTED AT Thu Mar 7 10:08:15 2013 <<<
379
iter. Energy DeltaE DeltaRho
380
------------------------------------------------------
381
- 15 steepest descent iterations performed
382
10 -0.6950440306E+01 -0.23345E-05 0.11666E-04
383
20 -0.6950443761E+01 -0.59874E-07 0.18677E-07
384
*** tolerance ok. iteration terminated
385
>>> ITERATION ENDED AT Thu Mar 7 10:08:28 2013 <<<
388
== Summary Of Results ==
390
number of electrons: spin up= 4.00000 down= 1.00000 (real space)
392
total energy : -0.6950443761E+01 ( -0.69504E+01/ion)
393
total orbital energy: -0.1546235483E+01 ( -0.30925E+00/electron)
394
hartree energy : 0.4328919046E+01 ( 0.86578E+00/electron)
395
exc-corr energy : -0.2997444313E+01 ( -0.59949E+00/electron)
396
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
398
kinetic (planewave) : 0.1629866090E+01 ( 0.32597E+00/electron)
399
V_local (planewave) : -0.1002586562E+02 ( -0.20052E+01/electron)
400
V_nl (planewave) : 0.1140810392E+00 ( 0.22816E-01/electron)
401
V_Coul (planewave) : 0.8657838092E+01 ( 0.17316E+01/electron)
402
V_xc. (planewave) : -0.1922155081E+01 ( -0.38443E+00/electron)
403
Virial Coefficient : -0.1948688664E+01
406
-0.2025241E+00 ( -5.511eV)
407
-0.2025241E+00 ( -5.511eV)
408
-0.2025241E+00 ( -5.511eV)
409
-0.4977079E+00 ( -13.543eV) -0.4409553E+00 ( -11.999eV)
411
Total PSPW energy : -0.6950443761E+01
414
=== Spin Contamination ===
416
<Sexact^2> = 3.75000000000000
417
<S^2> = 3.75013899142640
421
== Center of Charge ==
423
spin up ( 0.0000, 0.0000, 0.0000 )
424
spin down ( 0.0000, 0.0000, 0.0000 )
425
total ( 0.0000, 0.0000, 0.0000 )
426
ionic ( 0.0000, 0.0000, 0.0000 )
427
crystal ( 0.0000, 0.0000, 0.0000 )
432
mu = ( 0.0000, 0.0000, 0.0000 ) au
433
|mu| = 0.0000 au, 0.0001 Debye
436
== Molecular Dipole wrt Center of Mass ==
438
mu = ( 0.0000, 0.0000, 0.0000 ) au
439
|mu| = 0.0000 au, 0.0001 Debye
441
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
447
prologue : 0.451841E+02
448
main loop : 0.129004E+02
449
epilogue : 0.111721E-01
451
cputime/step: 0.243405E+00 ( 53 evalulations, 17 linesearches)
454
Time spent doing total step percent
455
total time : 0.580960E+02 0.109615E+01 100.0 %
456
i/o time : 0.258696E+02 0.488106E+00 44.5 %
457
FFTs : 0.753476E+01 0.142165E+00 13.0 %
458
dot products : 0.506789E+00 0.956206E-02 0.9 %
459
geodesic : 0.104104E+01 0.196423E-01 1.8 %
460
ffm_dgemm : 0.231967E+00 0.437673E-02 0.4 %
461
fmf_dgemm : 0.103906E+01 0.196049E-01 1.8 %
462
m_diagonalize : 0.116156E-02 0.219163E-04 0.0 %
463
exchange correlation : 0.337991E+01 0.637719E-01 5.8 %
464
local pseudopotentials : 0.363562E-01 0.685966E-03 0.1 %
465
non-local pseudopotentials : 0.387925E+00 0.731934E-02 0.7 %
466
structure factors : 0.209579E+01 0.395433E-01 3.6 %
467
phase factors : 0.290861E-04 0.548794E-06 0.0 %
468
masking and packing : 0.117586E+01 0.221860E-01 2.0 %
469
queue fft : 0.262403E+01 0.495100E-01 4.5 %
470
queue fft (serial) : 0.204809E+01 0.386433E-01 3.5 %
471
queue fft (message passing): 0.538603E+00 0.101623E-01 0.9 %
473
>>> JOB COMPLETED AT Thu Mar 7 10:08:28 2013 <<<
475
Task times cpu: 57.9s wall: 58.1s
482
****************************************************
484
* NWPW PSPW Calculation *
486
* [ (Grassman/Stiefel manifold implementation) ] *
488
* [ NorthWest Chemistry implementation ] *
490
* version #5.10 06/12/02 *
492
* This code was developed by Eric J. Bylaska, *
493
* and was based upon algorithms and code *
494
* developed by the group of Prof. John H. Weare *
496
****************************************************
497
>>> JOB STARTED AT Thu Mar 7 10:08:28 2013 <<<
498
================ input data ========================
500
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
502
number of processors used: 1
503
processor grid : 1 x 1
504
parallel mapping :2d hilbert
505
parallel mapping : balanced
509
boundary conditions = aperiodic (version4)
510
electron spin = unrestricted
511
exchange-correlation = BLYP (White and Bird) parameterization
513
elements involved in the cluster:
514
1: Sb valence charge: 5.0000 lmax= 1
515
comment : Troullier-Martins pseudopotential
516
pseudpotential type : 0
517
highest angular component : 1
518
local potential used : 0
519
number of non-local projections: 3
520
aperiodic cutoff radius : 1.000
521
semicore corrections included : 1.800 (radius) 3.453 (charge)
530
number of electrons: spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
531
number of orbitals : spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
534
cell_name: cell_default
535
lattice: a1=< 20.000 0.000 0.000 >
536
a2=< 0.000 20.000 0.000 >
537
a3=< 0.000 0.000 20.000 >
538
reciprocal: b1=< 0.314 0.000 0.000 >
539
b2=< 0.000 0.314 0.000 >
540
b3=< 0.000 0.000 0.314 >
541
lattice: a= 20.000 b= 20.000 c= 20.000
542
alpha= 90.000 beta= 90.000 gamma= 90.000
545
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
546
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
548
technical parameters:
549
time step= 5.80 ficticious mass= 400000.0
550
tolerance=.100E-06 (energy) 0.100E-06 (density)
551
maximum iterations = 1000 ( 10 inner 100 outer )
557
== Energy Calculation ==
560
============ Grassmann lmbfgs iteration ============
561
>>> ITERATION STARTED AT Thu Mar 7 10:08:28 2013 <<<
562
iter. Energy DeltaE DeltaRho
563
------------------------------------------------------
564
10 -0.7012835459E+01 -0.51845E-04 0.24342E-03
565
20 -0.7012943291E+01 -0.64486E-06 0.40925E-06
566
30 -0.7012944715E+01 -0.74303E-07 0.21687E-08
567
*** tolerance ok. iteration terminated
568
>>> ITERATION ENDED AT Thu Mar 7 10:08:54 2013 <<<
571
== Summary Of Results ==
573
number of electrons: spin up= 4.00000 down= 1.00000 (real space)
575
total energy : -0.7012944715E+01 ( -0.70129E+01/ion)
576
total orbital energy: -0.1504493279E+01 ( -0.30090E+00/electron)
577
hartree energy : 0.4341586853E+01 ( 0.86832E+00/electron)
578
exc-corr energy : -0.3085920321E+01 ( -0.61718E+00/electron)
579
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
581
kinetic (planewave) : 0.1668528058E+01 ( 0.33371E+00/electron)
582
V_local (planewave) : -0.1005927641E+02 ( -0.20119E+01/electron)
583
V_nl (planewave) : 0.1221371019E+00 ( 0.24427E-01/electron)
584
V_Coul (planewave) : 0.8683173706E+01 ( 0.17366E+01/electron)
585
V_xc. (planewave) : -0.1919055739E+01 ( -0.38381E+00/electron)
586
Virial Coefficient : -0.1901688930E+01
589
-0.1896608E+00 ( -5.161eV)
590
-0.1896608E+00 ( -5.161eV)
591
-0.1896608E+00 ( -5.161eV)
592
-0.4949034E+00 ( -13.467eV) -0.4406075E+00 ( -11.990eV)
594
Total PSPW energy : -0.7012944715E+01
597
=== Spin Contamination ===
599
<Sexact^2> = 3.75000000000000
600
<S^2> = 3.75431237891489
604
== Center of Charge ==
606
spin up ( 0.0000, 0.0000, 0.0000 )
607
spin down ( 0.0000, 0.0000, 0.0000 )
608
total ( 0.0000, 0.0000, 0.0000 )
609
ionic ( 0.0000, 0.0000, 0.0000 )
610
crystal ( 0.0000, 0.0000, 0.0000 )
615
mu = ( -0.0001, -0.0001, -0.0001 ) au
616
|mu| = 0.0002 au, 0.0005 Debye
619
== Molecular Dipole wrt Center of Mass ==
621
mu = ( -0.0001, -0.0001, -0.0001 ) au
622
|mu| = 0.0002 au, 0.0005 Debye
624
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
630
prologue : 0.436347E+00
631
main loop : 0.255652E+02
632
epilogue : 0.112581E-01
634
cputime/step: 0.433309E+00 ( 59 evalulations, 26 linesearches)
637
Time spent doing total step percent
638
total time : 0.260130E+02 0.440899E+00 100.0 %
639
i/o time : 0.256722E-01 0.435122E-03 0.1 %
640
FFTs : 0.103324E+02 0.175126E+00 39.7 %
641
dot products : 0.432301E+00 0.732713E-02 1.7 %
642
geodesic : 0.161215E+01 0.273246E-01 6.2 %
643
ffm_dgemm : 0.185620E+00 0.314610E-02 0.7 %
644
fmf_dgemm : 0.151545E+01 0.256856E-01 5.8 %
645
m_diagonalize : 0.163554E-02 0.277210E-04 0.0 %
646
exchange correlation : 0.139389E+02 0.236253E+00 53.6 %
647
local pseudopotentials : 0.179663E-01 0.304513E-03 0.1 %
648
non-local pseudopotentials : 0.406440E+00 0.688881E-02 1.6 %
649
structure factors : 0.214379E-01 0.363354E-03 0.1 %
650
phase factors : 0.181188E-04 0.307099E-06 0.0 %
651
masking and packing : 0.323441E+00 0.548205E-02 1.2 %
652
queue fft : 0.291437E+01 0.493961E-01 11.2 %
653
queue fft (serial) : 0.227535E+01 0.385653E-01 8.7 %
654
queue fft (message passing): 0.597978E+00 0.101352E-01 2.3 %
656
>>> JOB COMPLETED AT Thu Mar 7 10:08:54 2013 <<<
658
Task times cpu: 26.0s wall: 26.0s
665
****************************************************
667
* NWPW PSPW Calculation *
669
* [ (Grassman/Stiefel manifold implementation) ] *
671
* [ NorthWest Chemistry implementation ] *
673
* version #5.10 06/12/02 *
675
* This code was developed by Eric J. Bylaska, *
676
* and was based upon algorithms and code *
677
* developed by the group of Prof. John H. Weare *
679
****************************************************
680
>>> JOB STARTED AT Thu Mar 7 10:08:54 2013 <<<
681
================ input data ========================
683
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
685
number of processors used: 1
686
processor grid : 1 x 1
687
parallel mapping :2d hilbert
688
parallel mapping : balanced
692
boundary conditions = aperiodic (version4)
693
electron spin = unrestricted
694
exchange-correlation = PBE96 (White and Bird) parameterization
696
elements involved in the cluster:
697
1: Sb valence charge: 5.0000 lmax= 1
698
comment : Troullier-Martins pseudopotential
699
pseudpotential type : 0
700
highest angular component : 1
701
local potential used : 0
702
number of non-local projections: 3
703
aperiodic cutoff radius : 1.000
704
semicore corrections included : 1.800 (radius) 3.453 (charge)
713
number of electrons: spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
714
number of orbitals : spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
717
cell_name: cell_default
718
lattice: a1=< 20.000 0.000 0.000 >
719
a2=< 0.000 20.000 0.000 >
720
a3=< 0.000 0.000 20.000 >
721
reciprocal: b1=< 0.314 0.000 0.000 >
722
b2=< 0.000 0.314 0.000 >
723
b3=< 0.000 0.000 0.314 >
724
lattice: a= 20.000 b= 20.000 c= 20.000
725
alpha= 90.000 beta= 90.000 gamma= 90.000
728
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
729
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
731
technical parameters:
732
time step= 5.80 ficticious mass= 400000.0
733
tolerance=.100E-06 (energy) 0.100E-06 (density)
734
maximum iterations = 1000 ( 10 inner 100 outer )
740
== Energy Calculation ==
743
============ Grassmann lmbfgs iteration ============
744
>>> ITERATION STARTED AT Thu Mar 7 10:08:54 2013 <<<
745
iter. Energy DeltaE DeltaRho
746
------------------------------------------------------
747
10 -0.7006711614E+01 -0.38245E-04 0.16692E-03
748
20 -0.7006790369E+01 -0.13728E-06 0.28390E-06
749
30 -0.7006790444E+01 -0.75812E-07 0.69426E-10
750
*** tolerance ok. iteration terminated
751
>>> ITERATION ENDED AT Thu Mar 7 10:09:13 2013 <<<
754
== Summary Of Results ==
756
number of electrons: spin up= 4.00000 down= 1.00000 (real space)
758
total energy : -0.7006790444E+01 ( -0.70068E+01/ion)
759
total orbital energy: -0.1544019031E+01 ( -0.30880E+00/electron)
760
hartree energy : 0.4351322788E+01 ( 0.87026E+00/electron)
761
exc-corr energy : -0.3064319995E+01 ( -0.61286E+00/electron)
762
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
764
kinetic (planewave) : 0.1651688825E+01 ( 0.33034E+00/electron)
765
V_local (planewave) : -0.1006187879E+02 ( -0.20124E+01/electron)
766
V_nl (planewave) : 0.1163967326E+00 ( 0.23279E-01/electron)
767
V_Coul (planewave) : 0.8702645575E+01 ( 0.17405E+01/electron)
768
V_xc. (planewave) : -0.1952871369E+01 ( -0.39057E+00/electron)
769
Virial Coefficient : -0.1934812301E+01
772
-0.2036936E+00 ( -5.543eV)
773
-0.2036936E+00 ( -5.543eV)
774
-0.2036936E+00 ( -5.543eV)
775
-0.5010714E+00 ( -13.635eV) -0.4318668E+00 ( -11.752eV)
777
Total PSPW energy : -0.7006790444E+01
780
=== Spin Contamination ===
782
<Sexact^2> = 3.75000000000000
783
<S^2> = 3.75033783273946
787
== Center of Charge ==
789
spin up ( 0.0000, 0.0000, 0.0000 )
790
spin down ( 0.0000, 0.0000, 0.0000 )
791
total ( 0.0000, 0.0000, 0.0000 )
792
ionic ( 0.0000, 0.0000, 0.0000 )
793
crystal ( 0.0000, 0.0000, 0.0000 )
798
mu = ( 0.0000, 0.0000, 0.0000 ) au
799
|mu| = 0.0000 au, 0.0000 Debye
802
== Molecular Dipole wrt Center of Mass ==
804
mu = ( 0.0000, 0.0000, 0.0000 ) au
805
|mu| = 0.0000 au, 0.0000 Debye
807
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
813
prologue : 0.436372E+00
814
main loop : 0.185746E+02
815
epilogue : 0.111642E-01
817
cputime/step: 0.386970E+00 ( 48 evalulations, 21 linesearches)
820
Time spent doing total step percent
821
total time : 0.190223E+02 0.396298E+00 100.0 %
822
i/o time : 0.255475E-01 0.532240E-03 0.1 %
823
FFTs : 0.842134E+01 0.175445E+00 44.3 %
824
dot products : 0.351048E+00 0.731350E-02 1.8 %
825
geodesic : 0.129503E+01 0.269797E-01 6.8 %
826
ffm_dgemm : 0.150298E+00 0.313122E-02 0.8 %
827
fmf_dgemm : 0.121825E+01 0.253803E-01 6.4 %
828
m_diagonalize : 0.134824E-02 0.280884E-04 0.0 %
829
exchange correlation : 0.911743E+01 0.189946E+00 47.9 %
830
local pseudopotentials : 0.181110E-01 0.377312E-03 0.1 %
831
non-local pseudopotentials : 0.331023E+00 0.689631E-02 1.7 %
832
structure factors : 0.174510E-01 0.363563E-03 0.1 %
833
phase factors : 0.202656E-04 0.422200E-06 0.0 %
834
masking and packing : 0.264879E+00 0.551832E-02 1.4 %
835
queue fft : 0.237197E+01 0.494160E-01 12.5 %
836
queue fft (serial) : 0.185170E+01 0.385770E-01 9.7 %
837
queue fft (message passing): 0.486816E+00 0.101420E-01 2.6 %
839
>>> JOB COMPLETED AT Thu Mar 7 10:09:13 2013 <<<
841
Task times cpu: 19.0s wall: 19.0s
848
****************************************************
850
* NWPW PSPW Calculation *
852
* [ (Grassman/Stiefel manifold implementation) ] *
854
* [ NorthWest Chemistry implementation ] *
856
* version #5.10 06/12/02 *
858
* This code was developed by Eric J. Bylaska, *
859
* and was based upon algorithms and code *
860
* developed by the group of Prof. John H. Weare *
862
****************************************************
863
>>> JOB STARTED AT Thu Mar 7 10:09:13 2013 <<<
864
================ input data ========================
866
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
868
number of processors used: 1
869
processor grid : 1 x 1
870
parallel mapping :2d hilbert
871
parallel mapping : balanced
875
boundary conditions = aperiodic (version4)
876
electron spin = unrestricted
877
exchange-correlation = revPBE (White and Bird) parameterization
879
elements involved in the cluster:
880
1: Sb valence charge: 5.0000 lmax= 1
881
comment : Troullier-Martins pseudopotential
882
pseudpotential type : 0
883
highest angular component : 1
884
local potential used : 0
885
number of non-local projections: 3
886
aperiodic cutoff radius : 1.000
887
semicore corrections included : 1.800 (radius) 3.453 (charge)
896
number of electrons: spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
897
number of orbitals : spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
900
cell_name: cell_default
901
lattice: a1=< 20.000 0.000 0.000 >
902
a2=< 0.000 20.000 0.000 >
903
a3=< 0.000 0.000 20.000 >
904
reciprocal: b1=< 0.314 0.000 0.000 >
905
b2=< 0.000 0.314 0.000 >
906
b3=< 0.000 0.000 0.314 >
907
lattice: a= 20.000 b= 20.000 c= 20.000
908
alpha= 90.000 beta= 90.000 gamma= 90.000
911
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
912
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
914
technical parameters:
915
time step= 5.80 ficticious mass= 400000.0
916
tolerance=.100E-06 (energy) 0.100E-06 (density)
917
maximum iterations = 1000 ( 10 inner 100 outer )
923
== Energy Calculation ==
926
============ Grassmann lmbfgs iteration ============
927
>>> ITERATION STARTED AT Thu Mar 7 10:09:13 2013 <<<
928
iter. Energy DeltaE DeltaRho
929
------------------------------------------------------
930
10 -0.7024947446E+01 0.00000E+00 0.20704E-06
931
20 -0.7024947451E+01 -0.51431E-08 0.30000E-09
932
*** tolerance ok. iteration terminated
933
>>> ITERATION ENDED AT Thu Mar 7 10:09:46 2013 <<<
936
== Summary Of Results ==
938
number of electrons: spin up= 4.00000 down= 1.00000 (real space)
940
total energy : -0.7024947451E+01 ( -0.70249E+01/ion)
941
total orbital energy: -0.1467519607E+01 ( -0.29350E+00/electron)
942
hartree energy : 0.4350400857E+01 ( 0.87008E+00/electron)
943
exc-corr energy : -0.3082160217E+01 ( -0.61643E+00/electron)
944
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
946
kinetic (planewave) : 0.1650699366E+01 ( 0.33014E+00/electron)
947
V_local (planewave) : -0.1006032876E+02 ( -0.20121E+01/electron)
948
V_nl (planewave) : 0.1164413031E+00 ( 0.23288E-01/electron)
949
V_Coul (planewave) : 0.8700801714E+01 ( 0.17402E+01/electron)
950
V_xc. (planewave) : -0.1875133231E+01 ( -0.37503E+00/electron)
951
Virial Coefficient : -0.1889029001E+01
954
-0.1896668E+00 ( -5.161eV)
955
-0.1896668E+00 ( -5.161eV)
956
-0.1896668E+00 ( -5.161eV)
957
-0.4850913E+00 ( -13.200eV) -0.4134278E+00 ( -11.250eV)
959
Total PSPW energy : -0.7024947451E+01
962
=== Spin Contamination ===
964
<Sexact^2> = 3.75000000000000
965
<S^2> = 3.75033152214774
969
== Center of Charge ==
971
spin up ( 0.0000, 0.0000, 0.0000 )
972
spin down ( 0.0000, 0.0000, 0.0000 )
973
total ( 0.0000, 0.0000, 0.0000 )
974
ionic ( 0.0000, 0.0000, 0.0000 )
975
crystal ( 0.0000, 0.0000, 0.0000 )
980
mu = ( 0.0000, 0.0000, 0.0000 ) au
981
|mu| = 0.0000 au, 0.0000 Debye
984
== Molecular Dipole wrt Center of Mass ==
986
mu = ( 0.0000, 0.0000, 0.0000 ) au
987
|mu| = 0.0000 au, 0.0000 Debye
989
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
995
prologue : 0.436625E+00
996
main loop : 0.321739E+02
997
epilogue : 0.111170E-01
999
cputime/step: 0.387638E+00 ( 83 evalulations, 11 linesearches)
1002
Time spent doing total step percent
1003
total time : 0.326219E+02 0.393035E+00 100.0 %
1004
i/o time : 0.254962E-01 0.307184E-03 0.1 %
1005
FFTs : 0.145248E+02 0.174997E+00 44.5 %
1006
dot products : 0.401978E+00 0.484311E-02 1.2 %
1007
geodesic : 0.145291E+01 0.175050E-01 4.5 %
1008
ffm_dgemm : 0.790136E-01 0.951971E-03 0.2 %
1009
fmf_dgemm : 0.138955E+01 0.167416E-01 4.3 %
1010
m_diagonalize : 0.715965E-03 0.862608E-05 0.0 %
1011
exchange correlation : 0.169856E+02 0.204646E+00 52.1 %
1012
local pseudopotentials : 0.183480E-01 0.221060E-03 0.1 %
1013
non-local pseudopotentials : 0.571631E+00 0.688712E-02 1.8 %
1014
structure factors : 0.301466E-01 0.363212E-03 0.1 %
1015
phase factors : 0.181188E-04 0.218299E-06 0.0 %
1016
masking and packing : 0.448907E+00 0.540852E-02 1.4 %
1017
queue fft : 0.409880E+01 0.493831E-01 12.6 %
1018
queue fft (serial) : 0.320005E+01 0.385548E-01 9.8 %
1019
queue fft (message passing): 0.840975E+00 0.101322E-01 2.6 %
1021
>>> JOB COMPLETED AT Thu Mar 7 10:09:46 2013 <<<
1023
Task times cpu: 32.6s wall: 32.6s
1030
****************************************************
1032
* NWPW PSPW Calculation *
1034
* [ (Grassman/Stiefel manifold implementation) ] *
1036
* [ NorthWest Chemistry implementation ] *
1038
* version #5.10 06/12/02 *
1040
* This code was developed by Eric J. Bylaska, *
1041
* and was based upon algorithms and code *
1042
* developed by the group of Prof. John H. Weare *
1044
****************************************************
1045
>>> JOB STARTED AT Thu Mar 7 10:09:46 2013 <<<
1046
================ input data ========================
1048
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1050
number of processors used: 1
1051
processor grid : 1 x 1
1052
parallel mapping :2d hilbert
1053
parallel mapping : balanced
1057
boundary conditions = aperiodic (version4)
1058
electron spin = unrestricted
1059
exchange-correlation = PBEsol (White and Bird) parameterization
1061
elements involved in the cluster:
1062
1: Sb valence charge: 5.0000 lmax= 1
1063
comment : Troullier-Martins pseudopotential
1064
pseudpotential type : 0
1065
highest angular component : 1
1066
local potential used : 0
1067
number of non-local projections: 3
1068
aperiodic cutoff radius : 1.000
1069
semicore corrections included : 1.800 (radius) 3.453 (charge)
1070
cutoff = 2.076 2.324
1078
number of electrons: spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
1079
number of orbitals : spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
1082
cell_name: cell_default
1083
lattice: a1=< 20.000 0.000 0.000 >
1084
a2=< 0.000 20.000 0.000 >
1085
a3=< 0.000 0.000 20.000 >
1086
reciprocal: b1=< 0.314 0.000 0.000 >
1087
b2=< 0.000 0.314 0.000 >
1088
b3=< 0.000 0.000 0.314 >
1089
lattice: a= 20.000 b= 20.000 c= 20.000
1090
alpha= 90.000 beta= 90.000 gamma= 90.000
1093
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1094
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1096
technical parameters:
1097
time step= 5.80 ficticious mass= 400000.0
1098
tolerance=.100E-06 (energy) 0.100E-06 (density)
1099
maximum iterations = 1000 ( 10 inner 100 outer )
1105
== Energy Calculation ==
1108
============ Grassmann lmbfgs iteration ============
1109
>>> ITERATION STARTED AT Thu Mar 7 10:09:46 2013 <<<
1110
iter. Energy DeltaE DeltaRho
1111
------------------------------------------------------
1112
10 -0.6969122399E+01 -0.50235E-07 0.38497E-05
1113
20 -0.6969122441E+01 -0.42457E-07 0.10611E-09
1114
*** tolerance ok. iteration terminated
1115
>>> ITERATION ENDED AT Thu Mar 7 10:09:56 2013 <<<
1118
== Summary Of Results ==
1120
number of electrons: spin up= 4.00000 down= 1.00000 (real space)
1122
total energy : -0.6969122441E+01 ( -0.69691E+01/ion)
1123
total orbital energy: -0.1539646154E+01 ( -0.30793E+00/electron)
1124
hartree energy : 0.4343147561E+01 ( 0.86863E+00/electron)
1125
exc-corr energy : -0.3022705999E+01 ( -0.60454E+00/electron)
1126
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
1128
kinetic (planewave) : 0.1643588752E+01 ( 0.32872E+00/electron)
1129
V_local (planewave) : -0.1004840253E+02 ( -0.20097E+01/electron)
1130
V_nl (planewave) : 0.1152497708E+00 ( 0.23050E-01/electron)
1131
V_Coul (planewave) : 0.8686295123E+01 ( 0.17373E+01/electron)
1132
V_xc. (planewave) : -0.1936377272E+01 ( -0.38728E+00/electron)
1133
Virial Coefficient : -0.1936758755E+01
1136
-0.2032146E+00 ( -5.530eV)
1137
-0.2032146E+00 ( -5.530eV)
1138
-0.2032146E+00 ( -5.530eV)
1139
-0.4990136E+00 ( -13.579eV) -0.4309886E+00 ( -11.728eV)
1141
Total PSPW energy : -0.6969122441E+01
1144
=== Spin Contamination ===
1146
<Sexact^2> = 3.75000000000000
1147
<S^2> = 3.75039971812763
1151
== Center of Charge ==
1153
spin up ( 0.0000, 0.0000, 0.0000 )
1154
spin down ( 0.0000, 0.0000, 0.0000 )
1155
total ( 0.0000, 0.0000, 0.0000 )
1156
ionic ( 0.0000, 0.0000, 0.0000 )
1157
crystal ( 0.0000, 0.0000, 0.0000 )
1160
== Crystal Dipole ==
1162
mu = ( 0.0000, 0.0000, 0.0000 ) au
1163
|mu| = 0.0000 au, 0.0000 Debye
1166
== Molecular Dipole wrt Center of Mass ==
1168
mu = ( 0.0000, 0.0000, 0.0000 ) au
1169
|mu| = 0.0000 au, 0.0000 Debye
1171
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1177
prologue : 0.436645E+00
1178
main loop : 0.104127E+02
1179
epilogue : 0.111129E-01
1180
total : 0.108605E+02
1181
cputime/step: 0.385657E+00 ( 27 evalulations, 11 linesearches)
1184
Time spent doing total step percent
1185
total time : 0.108607E+02 0.402247E+00 100.0 %
1186
i/o time : 0.255282E-01 0.945489E-03 0.2 %
1187
FFTs : 0.475900E+01 0.176259E+00 43.8 %
1188
dot products : 0.190015E+00 0.703758E-02 1.7 %
1189
geodesic : 0.675474E+00 0.250176E-01 6.2 %
1190
ffm_dgemm : 0.790665E-01 0.292839E-02 0.7 %
1191
fmf_dgemm : 0.639959E+00 0.237022E-01 5.9 %
1192
m_diagonalize : 0.745527E-03 0.276121E-04 0.0 %
1193
exchange correlation : 0.512930E+01 0.189974E+00 47.2 %
1194
local pseudopotentials : 0.181370E-01 0.671740E-03 0.2 %
1195
non-local pseudopotentials : 0.186095E+00 0.689242E-02 1.7 %
1196
structure factors : 0.100331E-01 0.371597E-03 0.1 %
1197
phase factors : 0.181198E-04 0.671104E-06 0.0 %
1198
masking and packing : 0.153907E+00 0.570024E-02 1.4 %
1199
queue fft : 0.133309E+01 0.493736E-01 12.3 %
1200
queue fft (serial) : 0.104051E+01 0.385375E-01 9.6 %
1201
queue fft (message passing): 0.273837E+00 0.101421E-01 2.5 %
1203
>>> JOB COMPLETED AT Thu Mar 7 10:09:56 2013 <<<
1205
Task times cpu: 10.8s wall: 10.9s
1212
****************************************************
1214
* NWPW PSPW Calculation *
1216
* [ (Grassman/Stiefel manifold implementation) ] *
1218
* [ NorthWest Chemistry implementation ] *
1220
* version #5.10 06/12/02 *
1222
* This code was developed by Eric J. Bylaska, *
1223
* and was based upon algorithms and code *
1224
* developed by the group of Prof. John H. Weare *
1226
****************************************************
1227
>>> JOB STARTED AT Thu Mar 7 10:09:56 2013 <<<
1228
================ input data ========================
1230
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1232
number of processors used: 1
1233
processor grid : 1 x 1
1234
parallel mapping :2d hilbert
1235
parallel mapping : balanced
1239
boundary conditions = aperiodic (version4)
1240
electron spin = unrestricted
1241
exchange-correlation = B3LYP (White and Bird) parameterization
1243
- HFX alpha orbitals: 1 2 3 4
1244
- HFX beta orbitals : 5
1245
- HFX free-space coulomb solver
1246
- HFX scaling parameter (pspw:HFX_parameter) : 0.200E+00
1249
elements involved in the cluster:
1250
1: Sb valence charge: 5.0000 lmax= 1
1251
comment : Troullier-Martins pseudopotential
1252
pseudpotential type : 0
1253
highest angular component : 1
1254
local potential used : 0
1255
number of non-local projections: 3
1256
aperiodic cutoff radius : 1.000
1257
semicore corrections included : 1.800 (radius) 3.453 (charge)
1258
cutoff = 2.076 2.324
1266
number of electrons: spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
1267
number of orbitals : spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
1270
cell_name: cell_default
1271
lattice: a1=< 20.000 0.000 0.000 >
1272
a2=< 0.000 20.000 0.000 >
1273
a3=< 0.000 0.000 20.000 >
1274
reciprocal: b1=< 0.314 0.000 0.000 >
1275
b2=< 0.000 0.314 0.000 >
1276
b3=< 0.000 0.000 0.314 >
1277
lattice: a= 20.000 b= 20.000 c= 20.000
1278
alpha= 90.000 beta= 90.000 gamma= 90.000
1281
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1282
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1284
technical parameters:
1285
time step= 5.80 ficticious mass= 400000.0
1286
tolerance=.100E-06 (energy) 0.100E-06 (density)
1287
maximum iterations = 1000 ( 10 inner 100 outer )
1293
== Energy Calculation ==
1296
============ Grassmann lmbfgs iteration ============
1297
>>> ITERATION STARTED AT Thu Mar 7 10:09:57 2013 <<<
1298
iter. Energy DeltaE DeltaRho
1299
------------------------------------------------------
1300
10 -0.6697711771E+01 -0.19571E-04 0.33326E-04
1301
20 -0.6697748159E+01 -0.24878E-06 0.37137E-07
1302
30 -0.6697748404E+01 -0.96892E-07 0.22221E-09
1303
*** tolerance ok. iteration terminated
1304
>>> ITERATION ENDED AT Thu Mar 7 10:11:09 2013 <<<
1307
== Summary Of Results ==
1309
number of electrons: spin up= 4.00000 down= 1.00000 (real space)
1311
total energy : -0.6697748404E+01 ( -0.66977E+01/ion)
1312
total orbital energy: -0.1665296602E+01 ( -0.33306E+00/electron)
1313
hartree energy : 0.4321863536E+01 ( 0.86437E+00/electron)
1314
exc-corr energy : -0.2508064106E+01 ( -0.50161E+00/electron)
1315
HF exchange energy : -0.2418572817E+00 ( -0.48371E-01/electron)
1316
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
1318
kinetic (planewave) : 0.1639390863E+01 ( 0.32788E+00/electron)
1319
V_local (planewave) : -0.1002767951E+02 ( -0.20055E+01/electron)
1320
V_nl (planewave) : 0.1185980906E+00 ( 0.23720E-01/electron)
1321
V_Coul (planewave) : 0.8643727072E+01 ( 0.17287E+01/electron)
1322
V_xc. (planewave) : -0.1555618558E+01 ( -0.31112E+00/electron)
1323
K.S. HFX energy : -0.4837145634E+00 ( -0.96743E-01/electron)
1324
Virial Coefficient : -0.1720744556E+01
1327
-0.2213067E+00 ( -6.022eV)
1328
-0.2213067E+00 ( -6.022eV)
1329
-0.2213067E+00 ( -6.022eV)
1330
-0.5425180E+00 ( -14.763eV) -0.4588585E+00 ( -12.486eV)
1332
Total PSPW energy : -0.6697748404E+01
1335
=== Spin Contamination ===
1337
<Sexact^2> = 3.75000000000000
1338
<S^2> = 3.75249089266174
1342
== Center of Charge ==
1344
spin up ( 0.0000, 0.0000, 0.0000 )
1345
spin down ( 0.0000, 0.0000, 0.0000 )
1346
total ( 0.0000, 0.0000, 0.0000 )
1347
ionic ( 0.0000, 0.0000, 0.0000 )
1348
crystal ( 0.0000, 0.0000, 0.0000 )
1351
== Crystal Dipole ==
1353
mu = ( 0.0000, 0.0000, 0.0000 ) au
1354
|mu| = 0.0001 au, 0.0002 Debye
1357
== Molecular Dipole wrt Center of Mass ==
1359
mu = ( 0.0000, 0.0000, 0.0000 ) au
1360
|mu| = 0.0001 au, 0.0002 Debye
1362
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1368
prologue : 0.436698E+00
1369
main loop : 0.720850E+02
1370
epilogue : 0.111699E-01
1371
total : 0.725329E+02
1372
cputime/step: 0.144170E+01 ( 50 evalulations, 22 linesearches)
1375
Time spent doing total step percent
1376
total time : 0.725332E+02 0.145066E+01 100.0 %
1377
i/o time : 0.255868E-01 0.511737E-03 0.0 %
1378
FFTs : 0.531390E+02 0.106278E+01 73.3 %
1379
dot products : 0.365044E+00 0.730087E-02 0.5 %
1380
geodesic : 0.135744E+01 0.271487E-01 1.9 %
1381
ffm_dgemm : 0.157487E+00 0.314973E-02 0.2 %
1382
fmf_dgemm : 0.127984E+01 0.255969E-01 1.8 %
1383
m_diagonalize : 0.141667E-02 0.283334E-04 0.0 %
1384
exchange correlation : 0.145280E+02 0.290559E+00 20.0 %
1385
local pseudopotentials : 0.181181E-01 0.362363E-03 0.0 %
1386
non-local pseudopotentials : 0.345364E+00 0.690728E-02 0.5 %
1387
structure factors : 0.184348E-01 0.368695E-03 0.0 %
1388
phase factors : 0.166883E-04 0.333766E-06 0.0 %
1389
masking and packing : 0.275698E+00 0.551395E-02 0.4 %
1390
queue fft : 0.247469E+01 0.494939E-01 3.4 %
1391
queue fft (serial) : 0.193173E+01 0.386347E-01 2.7 %
1392
queue fft (message passing): 0.507823E+00 0.101565E-01 0.7 %
1393
HFX potential : 0.475719E+02 0.951438E+00 65.6 %
1395
>>> JOB COMPLETED AT Thu Mar 7 10:11:09 2013 <<<
1397
Task times cpu: 72.4s wall: 72.5s
1404
****************************************************
1406
* NWPW PSPW Calculation *
1408
* [ (Grassman/Stiefel manifold implementation) ] *
1410
* [ NorthWest Chemistry implementation ] *
1412
* version #5.10 06/12/02 *
1414
* This code was developed by Eric J. Bylaska, *
1415
* and was based upon algorithms and code *
1416
* developed by the group of Prof. John H. Weare *
1418
****************************************************
1419
>>> JOB STARTED AT Thu Mar 7 10:11:09 2013 <<<
1420
================ input data ========================
1422
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1424
number of processors used: 1
1425
processor grid : 1 x 1
1426
parallel mapping :2d hilbert
1427
parallel mapping : balanced
1431
boundary conditions = aperiodic (version4)
1432
electron spin = unrestricted
1433
exchange-correlation = BLYP0 (White and Bird) parameterization
1435
- HFX alpha orbitals: 1 2 3 4
1436
- HFX beta orbitals : 5
1437
- HFX free-space coulomb solver
1438
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
1441
elements involved in the cluster:
1442
1: Sb valence charge: 5.0000 lmax= 1
1443
comment : Troullier-Martins pseudopotential
1444
pseudpotential type : 0
1445
highest angular component : 1
1446
local potential used : 0
1447
number of non-local projections: 3
1448
aperiodic cutoff radius : 1.000
1449
semicore corrections included : 1.800 (radius) 3.453 (charge)
1450
cutoff = 2.076 2.324
1458
number of electrons: spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
1459
number of orbitals : spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
1462
cell_name: cell_default
1463
lattice: a1=< 20.000 0.000 0.000 >
1464
a2=< 0.000 20.000 0.000 >
1465
a3=< 0.000 0.000 20.000 >
1466
reciprocal: b1=< 0.314 0.000 0.000 >
1467
b2=< 0.000 0.314 0.000 >
1468
b3=< 0.000 0.000 0.314 >
1469
lattice: a= 20.000 b= 20.000 c= 20.000
1470
alpha= 90.000 beta= 90.000 gamma= 90.000
1473
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1474
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1476
technical parameters:
1477
time step= 5.80 ficticious mass= 400000.0
1478
tolerance=.100E-06 (energy) 0.100E-06 (density)
1479
maximum iterations = 1000 ( 10 inner 100 outer )
1485
== Energy Calculation ==
1488
============ Grassmann lmbfgs iteration ============
1489
>>> ITERATION STARTED AT Thu Mar 7 10:11:09 2013 <<<
1490
iter. Energy DeltaE DeltaRho
1491
------------------------------------------------------
1492
10 -0.6604015930E+01 -0.44815E-07 0.15489E-05
1493
20 -0.6604015959E+01 -0.28047E-07 0.51412E-10
1494
*** tolerance ok. iteration terminated
1495
>>> ITERATION ENDED AT Thu Mar 7 10:11:45 2013 <<<
1498
== Summary Of Results ==
1500
number of electrons: spin up= 4.00000 down= 1.00000 (real space)
1502
total energy : -0.6604015959E+01 ( -0.66040E+01/ion)
1503
total orbital energy: -0.1689955798E+01 ( -0.33799E+00/electron)
1504
hartree energy : 0.4316193662E+01 ( 0.86324E+00/electron)
1505
exc-corr energy : -0.2352056692E+01 ( -0.47041E+00/electron)
1506
HF exchange energy : -0.3019763620E+00 ( -0.60395E-01/electron)
1507
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
1509
kinetic (planewave) : 0.1635835435E+01 ( 0.32717E+00/electron)
1510
V_local (planewave) : -0.1002054865E+02 ( -0.20041E+01/electron)
1511
V_nl (planewave) : 0.1185366464E+00 ( 0.23707E-01/electron)
1512
V_Coul (planewave) : 0.8632387325E+01 ( 0.17265E+01/electron)
1513
V_xc. (planewave) : -0.1452213831E+01 ( -0.29044E+00/electron)
1514
K.S. HFX energy : -0.6039527239E+00 ( -0.12079E+00/electron)
1515
Virial Coefficient : -0.1663882840E+01
1518
-0.2255219E+00 ( -6.137eV)
1519
-0.2255219E+00 ( -6.137eV)
1520
-0.2255219E+00 ( -6.137eV)
1521
-0.5517350E+00 ( -15.014eV) -0.4616552E+00 ( -12.562eV)
1523
Total PSPW energy : -0.6604015959E+01
1526
=== Spin Contamination ===
1528
<Sexact^2> = 3.75000000000000
1529
<S^2> = 3.75261609213822
1533
== Center of Charge ==
1535
spin up ( 0.0000, 0.0000, 0.0000 )
1536
spin down ( 0.0000, 0.0000, 0.0000 )
1537
total ( 0.0000, 0.0000, 0.0000 )
1538
ionic ( 0.0000, 0.0000, 0.0000 )
1539
crystal ( 0.0000, 0.0000, 0.0000 )
1542
== Crystal Dipole ==
1544
mu = ( -0.0001, 0.0000, 0.0000 ) au
1545
|mu| = 0.0001 au, 0.0002 Debye
1548
== Molecular Dipole wrt Center of Mass ==
1550
mu = ( -0.0001, 0.0000, 0.0000 ) au
1551
|mu| = 0.0001 au, 0.0002 Debye
1553
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1559
prologue : 0.434535E+00
1560
main loop : 0.360916E+02
1561
epilogue : 0.111940E-01
1562
total : 0.365373E+02
1563
cputime/step: 0.138814E+01 ( 26 evalulations, 11 linesearches)
1566
Time spent doing total step percent
1567
total time : 0.365376E+02 0.140529E+01 100.0 %
1568
i/o time : 0.255988E-01 0.984568E-03 0.1 %
1569
FFTs : 0.276540E+02 0.106362E+01 75.7 %
1570
dot products : 0.186638E+00 0.717840E-02 0.5 %
1571
geodesic : 0.669966E+00 0.257679E-01 1.8 %
1572
ffm_dgemm : 0.792785E-01 0.304917E-02 0.2 %
1573
fmf_dgemm : 0.633933E+00 0.243820E-01 1.7 %
1574
m_diagonalize : 0.740284E-03 0.284724E-04 0.0 %
1575
exchange correlation : 0.617444E+01 0.237478E+00 16.9 %
1576
local pseudopotentials : 0.180631E-01 0.694733E-03 0.0 %
1577
non-local pseudopotentials : 0.179051E+00 0.688657E-02 0.5 %
1578
structure factors : 0.963092E-02 0.370420E-03 0.0 %
1579
phase factors : 0.200262E-04 0.770237E-06 0.0 %
1580
masking and packing : 0.149214E+00 0.573899E-02 0.4 %
1581
queue fft : 0.128497E+01 0.494220E-01 3.5 %
1582
queue fft (serial) : 0.100237E+01 0.385527E-01 2.7 %
1583
queue fft (message passing): 0.264507E+00 0.101733E-01 0.7 %
1584
HFX potential : 0.247432E+02 0.951662E+00 67.7 %
1586
>>> JOB COMPLETED AT Thu Mar 7 10:11:45 2013 <<<
1588
Task times cpu: 36.4s wall: 36.5s
1595
****************************************************
1597
* NWPW PSPW Calculation *
1599
* [ (Grassman/Stiefel manifold implementation) ] *
1601
* [ NorthWest Chemistry implementation ] *
1603
* version #5.10 06/12/02 *
1605
* This code was developed by Eric J. Bylaska, *
1606
* and was based upon algorithms and code *
1607
* developed by the group of Prof. John H. Weare *
1609
****************************************************
1610
>>> JOB STARTED AT Thu Mar 7 10:11:45 2013 <<<
1611
================ input data ========================
1613
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1615
number of processors used: 1
1616
processor grid : 1 x 1
1617
parallel mapping :2d hilbert
1618
parallel mapping : balanced
1622
boundary conditions = aperiodic (version4)
1623
electron spin = unrestricted
1624
exchange-correlation = BNL (White and Bird) parameterization
1626
- HFX alpha orbitals: 1 2 3 4
1627
- HFX beta orbitals : 5
1628
- HFX free-space coulomb solver
1631
elements involved in the cluster:
1632
1: Sb valence charge: 5.0000 lmax= 1
1633
comment : Troullier-Martins pseudopotential
1634
pseudpotential type : 0
1635
highest angular component : 1
1636
local potential used : 0
1637
number of non-local projections: 3
1638
aperiodic cutoff radius : 1.000
1639
semicore corrections included : 1.800 (radius) 3.453 (charge)
1640
cutoff = 2.076 2.324
1648
number of electrons: spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
1649
number of orbitals : spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
1652
cell_name: cell_default
1653
lattice: a1=< 20.000 0.000 0.000 >
1654
a2=< 0.000 20.000 0.000 >
1655
a3=< 0.000 0.000 20.000 >
1656
reciprocal: b1=< 0.314 0.000 0.000 >
1657
b2=< 0.000 0.314 0.000 >
1658
b3=< 0.000 0.000 0.314 >
1659
lattice: a= 20.000 b= 20.000 c= 20.000
1660
alpha= 90.000 beta= 90.000 gamma= 90.000
1663
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1664
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1666
technical parameters:
1667
time step= 5.80 ficticious mass= 400000.0
1668
tolerance=.100E-06 (energy) 0.100E-06 (density)
1669
maximum iterations = 1000 ( 10 inner 100 outer )
1675
== Energy Calculation ==
1678
============ Grassmann lmbfgs iteration ============
1679
>>> ITERATION STARTED AT Thu Mar 7 10:11:46 2013 <<<
1680
iter. Energy DeltaE DeltaRho
1681
------------------------------------------------------
1682
10 -0.5179618788E+01 -0.48640E-04 0.13128E-02
1683
20 -0.5179692748E+01 -0.19534E-06 0.38568E-06
1684
30 -0.5179692926E+01 -0.67170E-07 0.13438E-09
1685
*** tolerance ok. iteration terminated
1686
>>> ITERATION ENDED AT Thu Mar 7 10:12:43 2013 <<<
1689
== Summary Of Results ==
1691
number of electrons: spin up= 4.00000 down= 1.00000 (real space)
1693
total energy : -0.5179692926E+01 ( -0.51797E+01/ion)
1694
total orbital energy: -0.2167970642E+01 ( -0.43359E+00/electron)
1695
hartree energy : 0.4187145409E+01 ( 0.83743E+00/electron)
1696
exc-corr energy : 0.0000000000E+00 ( 0.00000E+00/electron)
1697
HF exchange energy : -0.1175423124E+01 ( -0.23508E+00/electron)
1698
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
1700
kinetic (planewave) : 0.1526230716E+01 ( 0.30525E+00/electron)
1701
V_local (planewave) : -0.9822381892E+01 ( -0.19645E+01/electron)
1702
V_nl (planewave) : 0.1047359654E+00 ( 0.20947E-01/electron)
1703
V_Coul (planewave) : 0.8374290817E+01 ( 0.16749E+01/electron)
1704
V_xc. (planewave) : 0.0000000000E+00 ( 0.00000E+00/electron)
1705
K.S. HFX energy : -0.2350846249E+01 ( -0.47017E+00/electron)
1706
Virial Coefficient : -0.8801782687E+00
1709
-0.3271228E+00 ( -8.902eV)
1710
-0.3271228E+00 ( -8.902eV)
1711
-0.3271228E+00 ( -8.902eV)
1712
-0.7059575E+00 ( -19.210eV) -0.4806447E+00 ( -13.079eV)
1714
Total PSPW energy : -0.5179692926E+01
1717
=== Spin Contamination ===
1719
<Sexact^2> = 3.75000000000000
1720
<S^2> = 3.75062229393253
1724
== Center of Charge ==
1726
spin up ( 0.0000, 0.0000, 0.0000 )
1727
spin down ( 0.0000, 0.0000, 0.0000 )
1728
total ( 0.0000, 0.0000, 0.0000 )
1729
ionic ( 0.0000, 0.0000, 0.0000 )
1730
crystal ( 0.0000, 0.0000, 0.0000 )
1733
== Crystal Dipole ==
1735
mu = ( 0.0000, 0.0000, 0.0000 ) au
1736
|mu| = 0.0000 au, 0.0000 Debye
1739
== Molecular Dipole wrt Center of Mass ==
1741
mu = ( 0.0000, 0.0000, 0.0000 ) au
1742
|mu| = 0.0000 au, 0.0000 Debye
1744
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1750
prologue : 0.436642E+00
1751
main loop : 0.575836E+02
1752
epilogue : 0.111752E-01
1753
total : 0.580315E+02
1754
cputime/step: 0.115167E+01 ( 50 evalulations, 22 linesearches)
1757
Time spent doing total step percent
1758
total time : 0.580317E+02 0.116063E+01 100.0 %
1759
i/o time : 0.256081E-01 0.512161E-03 0.0 %
1760
FFTs : 0.490481E+02 0.980963E+00 84.5 %
1761
dot products : 0.365411E+00 0.730822E-02 0.6 %
1762
geodesic : 0.135583E+01 0.271165E-01 2.3 %
1763
ffm_dgemm : 0.157722E+00 0.315444E-02 0.3 %
1764
fmf_dgemm : 0.127851E+01 0.255701E-01 2.2 %
1765
m_diagonalize : 0.139593E-02 0.279185E-04 0.0 %
1766
local pseudopotentials : 0.181198E-01 0.362396E-03 0.0 %
1767
non-local pseudopotentials : 0.344508E+00 0.689015E-02 0.6 %
1768
structure factors : 0.181823E-01 0.363646E-03 0.0 %
1769
phase factors : 0.169267E-04 0.338534E-06 0.0 %
1770
masking and packing : 0.258435E+00 0.516870E-02 0.4 %
1771
queue fft : 0.247455E+01 0.494910E-01 4.3 %
1772
queue fft (serial) : 0.193165E+01 0.386330E-01 3.3 %
1773
queue fft (message passing): 0.507807E+00 0.101561E-01 0.9 %
1774
HFX potential : 0.476030E+02 0.952060E+00 82.0 %
1776
>>> JOB COMPLETED AT Thu Mar 7 10:12:44 2013 <<<
1778
Task times cpu: 57.9s wall: 58.0s
1785
****************************************************
1787
* NWPW PSPW Calculation *
1789
* [ (Grassman/Stiefel manifold implementation) ] *
1791
* [ NorthWest Chemistry implementation ] *
1793
* version #5.10 06/12/02 *
1795
* This code was developed by Eric J. Bylaska, *
1796
* and was based upon algorithms and code *
1797
* developed by the group of Prof. John H. Weare *
1799
****************************************************
1800
>>> JOB STARTED AT Thu Mar 7 10:12:44 2013 <<<
1801
================ input data ========================
1803
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1805
number of processors used: 1
1806
processor grid : 1 x 1
1807
parallel mapping :2d hilbert
1808
parallel mapping : balanced
1812
boundary conditions = aperiodic (version4)
1813
electron spin = unrestricted
1814
exchange-correlation = HSE (White and Bird) parameterization
1816
- HFX alpha orbitals: 1 2 3 4
1817
- HFX beta orbitals : 5
1818
- HFX free-space coulomb solver
1819
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
1822
elements involved in the cluster:
1823
1: Sb valence charge: 5.0000 lmax= 1
1824
comment : Troullier-Martins pseudopotential
1825
pseudpotential type : 0
1826
highest angular component : 1
1827
local potential used : 0
1828
number of non-local projections: 3
1829
aperiodic cutoff radius : 1.000
1830
semicore corrections included : 1.800 (radius) 3.453 (charge)
1831
cutoff = 2.076 2.324
1839
number of electrons: spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
1840
number of orbitals : spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
1843
cell_name: cell_default
1844
lattice: a1=< 20.000 0.000 0.000 >
1845
a2=< 0.000 20.000 0.000 >
1846
a3=< 0.000 0.000 20.000 >
1847
reciprocal: b1=< 0.314 0.000 0.000 >
1848
b2=< 0.000 0.314 0.000 >
1849
b3=< 0.000 0.000 0.314 >
1850
lattice: a= 20.000 b= 20.000 c= 20.000
1851
alpha= 90.000 beta= 90.000 gamma= 90.000
1854
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1855
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1857
technical parameters:
1858
time step= 5.80 ficticious mass= 400000.0
1859
tolerance=.100E-06 (energy) 0.100E-06 (density)
1860
maximum iterations = 1000 ( 10 inner 100 outer )
1866
== Energy Calculation ==
1869
============ Grassmann lmbfgs iteration ============
1870
>>> ITERATION STARTED AT Thu Mar 7 10:12:44 2013 <<<
1871
iter. Energy DeltaE DeltaRho
1872
------------------------------------------------------
1873
10 -0.6835580141E+01 -0.10100E-04 0.96050E-03
1874
20 -0.6835593745E+01 -0.57331E-07 0.67344E-07
1875
*** tolerance ok. iteration terminated
1876
>>> ITERATION ENDED AT Thu Mar 7 10:13:57 2013 <<<
1879
== Summary Of Results ==
1881
number of electrons: spin up= 4.00000 down= 1.00000 (real space)
1883
total energy : -0.6835593745E+01 ( -0.68356E+01/ion)
1884
total orbital energy: -0.1858359906E+01 ( -0.37167E+00/electron)
1885
hartree energy : 0.4337258626E+01 ( 0.86745E+00/electron)
1886
exc-corr energy : -0.2580342468E+01 ( -0.51607E+00/electron)
1887
HF exchange energy : -0.3039554490E+00 ( -0.60791E-01/electron)
1888
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
1890
kinetic (planewave) : 0.1639218288E+01 ( 0.32784E+00/electron)
1891
V_local (planewave) : -0.1004301816E+02 ( -0.20086E+01/electron)
1892
V_nl (planewave) : 0.1152454211E+00 ( 0.23049E-01/electron)
1893
V_Coul (planewave) : 0.8674517251E+01 ( 0.17349E+01/electron)
1894
V_xc. (planewave) : -0.1636411806E+01 ( -0.32728E+00/electron)
1895
K.S. HFX energy : -0.6079108981E+00 ( -0.12158E+00/electron)
1896
Virial Coefficient : -0.1762832514E+01
1899
-0.2647821E+00 ( -7.205eV)
1900
-0.2647821E+00 ( -7.205eV)
1901
-0.2647821E+00 ( -7.205eV)
1902
-0.5853038E+00 ( -15.927eV) -0.4787097E+00 ( -13.026eV)
1904
Total PSPW energy : -0.6835593745E+01
1907
=== Spin Contamination ===
1909
<Sexact^2> = 3.75000000000000
1910
<S^2> = 3.75040158515402
1914
== Center of Charge ==
1916
spin up ( 0.0000, 0.0000, 0.0000 )
1917
spin down ( 0.0000, 0.0000, 0.0000 )
1918
total ( 0.0000, 0.0000, 0.0000 )
1919
ionic ( 0.0000, 0.0000, 0.0000 )
1920
crystal ( 0.0000, 0.0000, 0.0000 )
1923
== Crystal Dipole ==
1925
mu = ( 0.0000, 0.0000, 0.0000 ) au
1926
|mu| = 0.0000 au, 0.0000 Debye
1929
== Molecular Dipole wrt Center of Mass ==
1931
mu = ( 0.0000, 0.0000, 0.0000 ) au
1932
|mu| = 0.0000 au, 0.0000 Debye
1934
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1940
prologue : 0.434805E+00
1941
main loop : 0.731226E+02
1942
epilogue : 0.115039E-01
1943
total : 0.735689E+02
1944
cputime/step: 0.162495E+01 ( 45 evalulations, 20 linesearches)
1947
Time spent doing total step percent
1948
total time : 0.735692E+02 0.163487E+01 100.0 %
1949
i/o time : 0.259502E-01 0.576671E-03 0.0 %
1950
FFTs : 0.479921E+02 0.106649E+01 65.2 %
1951
dot products : 0.331133E+00 0.735850E-02 0.5 %
1952
geodesic : 0.124547E+01 0.276771E-01 1.7 %
1953
ffm_dgemm : 0.143195E+00 0.318210E-02 0.2 %
1954
fmf_dgemm : 0.117524E+01 0.261165E-01 1.6 %
1955
m_diagonalize : 0.125431E-02 0.278735E-04 0.0 %
1956
exchange correlation : 0.211209E+02 0.469354E+00 28.7 %
1957
local pseudopotentials : 0.180511E-01 0.401137E-03 0.0 %
1958
non-local pseudopotentials : 0.311866E+00 0.693035E-02 0.4 %
1959
structure factors : 0.167189E-01 0.371530E-03 0.0 %
1960
phase factors : 0.200272E-04 0.445048E-06 0.0 %
1961
masking and packing : 0.250206E+00 0.556014E-02 0.3 %
1962
queue fft : 0.223231E+01 0.496068E-01 3.0 %
1963
queue fft (serial) : 0.174262E+01 0.387248E-01 2.4 %
1964
queue fft (message passing): 0.458253E+00 0.101834E-01 0.6 %
1965
HFX potential : 0.429652E+02 0.954782E+00 58.4 %
1967
>>> JOB COMPLETED AT Thu Mar 7 10:13:57 2013 <<<
1969
Task times cpu: 73.4s wall: 73.6s
1976
****************************************************
1978
* NWPW PSPW Calculation *
1980
* [ (Grassman/Stiefel manifold implementation) ] *
1982
* [ NorthWest Chemistry implementation ] *
1984
* version #5.10 06/12/02 *
1986
* This code was developed by Eric J. Bylaska, *
1987
* and was based upon algorithms and code *
1988
* developed by the group of Prof. John H. Weare *
1990
****************************************************
1991
>>> JOB STARTED AT Thu Mar 7 10:13:57 2013 <<<
1992
================ input data ========================
1994
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1996
number of processors used: 1
1997
processor grid : 1 x 1
1998
parallel mapping :2d hilbert
1999
parallel mapping : balanced
2003
boundary conditions = aperiodic (version4)
2004
electron spin = unrestricted
2005
exchange-correlation = PBE0 (White and Bird) parameterization
2007
- HFX alpha orbitals: 1 2 3 4
2008
- HFX beta orbitals : 5
2009
- HFX free-space coulomb solver
2010
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
2013
elements involved in the cluster:
2014
1: Sb valence charge: 5.0000 lmax= 1
2015
comment : Troullier-Martins pseudopotential
2016
pseudpotential type : 0
2017
highest angular component : 1
2018
local potential used : 0
2019
number of non-local projections: 3
2020
aperiodic cutoff radius : 1.000
2021
semicore corrections included : 1.800 (radius) 3.453 (charge)
2022
cutoff = 2.076 2.324
2030
number of electrons: spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
2031
number of orbitals : spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
2034
cell_name: cell_default
2035
lattice: a1=< 20.000 0.000 0.000 >
2036
a2=< 0.000 20.000 0.000 >
2037
a3=< 0.000 0.000 20.000 >
2038
reciprocal: b1=< 0.314 0.000 0.000 >
2039
b2=< 0.000 0.314 0.000 >
2040
b3=< 0.000 0.000 0.314 >
2041
lattice: a= 20.000 b= 20.000 c= 20.000
2042
alpha= 90.000 beta= 90.000 gamma= 90.000
2045
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
2046
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
2048
technical parameters:
2049
time step= 5.80 ficticious mass= 400000.0
2050
tolerance=.100E-06 (energy) 0.100E-06 (density)
2051
maximum iterations = 1000 ( 10 inner 100 outer )
2057
== Energy Calculation ==
2060
============ Grassmann lmbfgs iteration ============
2061
>>> ITERATION STARTED AT Thu Mar 7 10:13:58 2013 <<<
2062
iter. Energy DeltaE DeltaRho
2063
------------------------------------------------------
2064
10 -0.6615203731E+01 -0.39891E-06 0.23363E-05
2065
20 -0.6615204116E+01 -0.66878E-07 0.19955E-08
2066
*** tolerance ok. iteration terminated
2067
>>> ITERATION ENDED AT Thu Mar 7 10:14:38 2013 <<<
2070
== Summary Of Results ==
2072
number of electrons: spin up= 4.00000 down= 1.00000 (real space)
2074
total energy : -0.6615204116E+01 ( -0.66152E+01/ion)
2075
total orbital energy: -0.1738385201E+01 ( -0.34768E+00/electron)
2076
hartree energy : 0.4324570177E+01 ( 0.86491E+00/electron)
2077
exc-corr energy : -0.2356077719E+01 ( -0.47122E+00/electron)
2078
HF exchange energy : -0.3029435292E+00 ( -0.60589E-01/electron)
2079
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
2081
kinetic (planewave) : 0.1629904478E+01 ( 0.32598E+00/electron)
2082
V_local (planewave) : -0.1002517589E+02 ( -0.20050E+01/electron)
2083
V_nl (planewave) : 0.1145183631E+00 ( 0.22904E-01/electron)
2084
V_Coul (planewave) : 0.8649140354E+01 ( 0.17298E+01/electron)
2085
V_xc. (planewave) : -0.1500885451E+01 ( -0.30018E+00/electron)
2086
K.S. HFX energy : -0.6058870583E+00 ( -0.12118E+00/electron)
2087
Virial Coefficient : -0.1694824855E+01
2090
-0.2407887E+00 ( -6.552eV)
2091
-0.2407887E+00 ( -6.552eV)
2092
-0.2407887E+00 ( -6.552eV)
2093
-0.5607164E+00 ( -15.258eV) -0.4553027E+00 ( -12.390eV)
2095
Total PSPW energy : -0.6615204116E+01
2098
=== Spin Contamination ===
2100
<Sexact^2> = 3.75000000000000
2101
<S^2> = 3.75037936746875
2105
== Center of Charge ==
2107
spin up ( 0.0000, 0.0000, 0.0000 )
2108
spin down ( 0.0000, 0.0000, 0.0000 )
2109
total ( 0.0000, 0.0000, 0.0000 )
2110
ionic ( 0.0000, 0.0000, 0.0000 )
2111
crystal ( 0.0000, 0.0000, 0.0000 )
2114
== Crystal Dipole ==
2116
mu = ( 0.0000, 0.0000, 0.0000 ) au
2117
|mu| = 0.0000 au, 0.0000 Debye
2120
== Molecular Dipole wrt Center of Mass ==
2122
mu = ( 0.0000, 0.0000, 0.0000 ) au
2123
|mu| = 0.0000 au, 0.0000 Debye
2125
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
2131
prologue : 0.440788E+00
2132
main loop : 0.406456E+02
2133
epilogue : 0.112641E-01
2134
total : 0.410976E+02
2135
cputime/step: 0.135485E+01 ( 30 evalulations, 13 linesearches)
2138
Time spent doing total step percent
2139
total time : 0.410979E+02 0.136993E+01 100.0 %
2140
i/o time : 0.257475E-01 0.858251E-03 0.1 %
2141
FFTs : 0.322321E+02 0.107440E+01 78.4 %
2142
dot products : 0.219832E+00 0.732772E-02 0.5 %
2143
geodesic : 0.800290E+00 0.266763E-01 1.9 %
2144
ffm_dgemm : 0.944307E-01 0.314769E-02 0.2 %
2145
fmf_dgemm : 0.756644E+00 0.252215E-01 1.8 %
2146
m_diagonalize : 0.836127E-03 0.278709E-04 0.0 %
2147
exchange correlation : 0.575572E+01 0.191857E+00 14.0 %
2148
local pseudopotentials : 0.185318E-01 0.617727E-03 0.0 %
2149
non-local pseudopotentials : 0.209068E+00 0.696892E-02 0.5 %
2150
structure factors : 0.110757E-01 0.369191E-03 0.0 %
2151
phase factors : 0.181198E-04 0.603994E-06 0.0 %
2152
masking and packing : 0.172326E+00 0.574419E-02 0.4 %
2153
queue fft : 0.149665E+01 0.498885E-01 3.6 %
2154
queue fft (serial) : 0.116843E+01 0.389476E-01 2.8 %
2155
queue fft (message passing): 0.306884E+00 0.102295E-01 0.7 %
2156
HFX potential : 0.288405E+02 0.961349E+00 70.2 %
2158
>>> JOB COMPLETED AT Thu Mar 7 10:14:38 2013 <<<
2160
Task times cpu: 41.0s wall: 41.1s
2167
****************************************************
2169
* NWPW PSPW Calculation *
2171
* [ (Grassman/Stiefel manifold implementation) ] *
2173
* [ NorthWest Chemistry implementation ] *
2175
* version #5.10 06/12/02 *
2177
* This code was developed by Eric J. Bylaska, *
2178
* and was based upon algorithms and code *
2179
* developed by the group of Prof. John H. Weare *
2181
****************************************************
2182
>>> JOB STARTED AT Thu Mar 7 10:14:38 2013 <<<
2183
================ input data ========================
2185
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
2187
number of processors used: 1
2188
processor grid : 1 x 1
2189
parallel mapping :2d hilbert
2190
parallel mapping : balanced
2194
boundary conditions = aperiodic (version4)
2195
electron spin = unrestricted
2196
exchange-correlation = revPBE0 (White and Bird) parameterization
2198
- HFX alpha orbitals: 1 2 3 4
2199
- HFX beta orbitals : 5
2200
- HFX free-space coulomb solver
2201
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
2204
elements involved in the cluster:
2205
1: Sb valence charge: 5.0000 lmax= 1
2206
comment : Troullier-Martins pseudopotential
2207
pseudpotential type : 0
2208
highest angular component : 1
2209
local potential used : 0
2210
number of non-local projections: 3
2211
aperiodic cutoff radius : 1.000
2212
semicore corrections included : 1.800 (radius) 3.453 (charge)
2213
cutoff = 2.076 2.324
2221
number of electrons: spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
2222
number of orbitals : spin up= 4 ( 4 per task) down= 1 ( 1 per task) (fourier space)
2225
cell_name: cell_default
2226
lattice: a1=< 20.000 0.000 0.000 >
2227
a2=< 0.000 20.000 0.000 >
2228
a3=< 0.000 0.000 20.000 >
2229
reciprocal: b1=< 0.314 0.000 0.000 >
2230
b2=< 0.000 0.314 0.000 >
2231
b3=< 0.000 0.000 0.314 >
2232
lattice: a= 20.000 b= 20.000 c= 20.000
2233
alpha= 90.000 beta= 90.000 gamma= 90.000
2236
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
2237
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
2239
technical parameters:
2240
time step= 5.80 ficticious mass= 400000.0
2241
tolerance=.100E-06 (energy) 0.100E-06 (density)
2242
maximum iterations = 1000 ( 10 inner 100 outer )
2248
== Energy Calculation ==
2251
============ Grassmann lmbfgs iteration ============
2252
>>> ITERATION STARTED AT Thu Mar 7 10:14:39 2013 <<<
2253
iter. Energy DeltaE DeltaRho
2254
------------------------------------------------------
2255
10 -0.6628609317E+01 0.00000E+00 0.12560E-06
2256
20 -0.6628609525E+01 -0.17764E-14 0.61323E-09
2257
*** tolerance ok. iteration terminated
2258
>>> ITERATION ENDED AT Thu Mar 7 10:16:45 2013 <<<
2261
== Summary Of Results ==
2263
number of electrons: spin up= 4.00000 down= 1.00000 (real space)
2265
total energy : -0.6628609525E+01 ( -0.66286E+01/ion)
2266
total orbital energy: -0.1681364745E+01 ( -0.33627E+00/electron)
2267
hartree energy : 0.4323956215E+01 ( 0.86479E+00/electron)
2268
exc-corr energy : -0.2369325298E+01 ( -0.47387E+00/electron)
2269
HF exchange energy : -0.3028958679E+00 ( -0.60579E-01/electron)
2270
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
2272
kinetic (planewave) : 0.1629240388E+01 ( 0.32585E+00/electron)
2273
V_local (planewave) : -0.1002415529E+02 ( -0.20048E+01/electron)
2274
V_nl (planewave) : 0.1145703276E+00 ( 0.22914E-01/electron)
2275
V_Coul (planewave) : 0.8647912430E+01 ( 0.17296E+01/electron)
2276
V_xc. (planewave) : -0.1443140865E+01 ( -0.28863E+00/electron)
2277
K.S. HFX energy : -0.6057917358E+00 ( -0.12116E+00/electron)
2278
Virial Coefficient : -0.1660168393E+01
2281
-0.2303100E+00 ( -6.267eV)
2282
-0.2303100E+00 ( -6.267eV)
2283
-0.2303100E+00 ( -6.267eV)
2284
-0.5489043E+00 ( -14.937eV) -0.4415304E+00 ( -12.015eV)
2286
Total PSPW energy : -0.6628609525E+01
2289
=== Spin Contamination ===
2291
<Sexact^2> = 3.75000000000000
2292
<S^2> = 3.75037207618378
2296
== Center of Charge ==
2298
spin up ( 0.0000, 0.0000, 0.0000 )
2299
spin down ( 0.0000, 0.0000, 0.0000 )
2300
total ( 0.0000, 0.0000, 0.0000 )
2301
ionic ( 0.0000, 0.0000, 0.0000 )
2302
crystal ( 0.0000, 0.0000, 0.0000 )
2305
== Crystal Dipole ==
2307
mu = ( 0.0000, 0.0000, 0.0000 ) au
2308
|mu| = 0.0000 au, 0.0000 Debye
2311
== Molecular Dipole wrt Center of Mass ==
2313
mu = ( 0.0000, 0.0000, 0.0000 ) au
2314
|mu| = 0.0000 au, 0.0000 Debye
2316
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
2322
prologue : 0.440388E+00
2323
main loop : 0.126233E+03
2324
epilogue : 0.112679E-01
2325
total : 0.126685E+03
2326
cputime/step: 0.135734E+01 ( 93 evalulations, 12 linesearches)
2329
Time spent doing total step percent
2330
total time : 0.126685E+03 0.136220E+01 100.0 %
2331
i/o time : 0.261292E-01 0.280960E-03 0.0 %
2332
FFTs : 0.999942E+02 0.107521E+01 78.9 %
2333
dot products : 0.452934E+00 0.487026E-02 0.4 %
2334
geodesic : 0.164797E+01 0.177201E-01 1.3 %
2335
ffm_dgemm : 0.870507E-01 0.936029E-03 0.1 %
2336
fmf_dgemm : 0.157527E+01 0.169384E-01 1.2 %
2337
m_diagonalize : 0.798935E-03 0.859070E-05 0.0 %
2338
exchange correlation : 0.192258E+02 0.206729E+00 15.2 %
2339
local pseudopotentials : 0.182970E-01 0.196741E-03 0.0 %
2340
non-local pseudopotentials : 0.648917E+00 0.697760E-02 0.5 %
2341
structure factors : 0.340495E-01 0.366124E-03 0.0 %
2342
phase factors : 0.197887E-04 0.212782E-06 0.0 %
2343
masking and packing : 0.506409E+00 0.544526E-02 0.4 %
2344
queue fft : 0.464187E+01 0.499126E-01 3.7 %
2345
queue fft (serial) : 0.362254E+01 0.389521E-01 2.9 %
2346
queue fft (message passing): 0.953101E+00 0.102484E-01 0.8 %
2347
HFX potential : 0.896037E+02 0.963480E+00 70.7 %
2349
>>> JOB COMPLETED AT Thu Mar 7 10:16:45 2013 <<<
2351
Task times cpu: 126.6s wall: 126.7s
2352
Summary of allocated global arrays
2353
-----------------------------------
2354
No active global arrays
2358
GA Statistics for process 0
2359
------------------------------
2361
create destroy get put acc scatter gather read&inc
2362
calls: 12 12 95 20 0 0 0 0
2363
number of processes/call 1.00e+00 1.00e+00 0.00e+00 0.00e+00 0.00e+00
2364
bytes total: 2.99e+04 1.30e+04 0.00e+00 0.00e+00 0.00e+00 0.00e+00
2365
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
2366
Max memory consumed for GA by this process: 7776 bytes
2367
MA_summarize_allocated_blocks: starting scan ...
2368
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
2369
MA usage statistics:
2371
allocation statistics:
2374
current number of blocks 0 0
2375
maximum number of blocks 301 20
2376
current total bytes 0 0
2377
maximum total bytes 39712976 10919136
2378
maximum total K-bytes 39713 10920
2379
maximum total M-bytes 40 11
2391
Please cite the following reference when publishing
2392
results obtained with NWChem:
2394
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
2395
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
2396
E. Apra, T.L. Windus, W.A. de Jong
2397
"NWChem: a comprehensive and scalable open-source
2398
solution for large scale molecular simulations"
2399
Comput. Phys. Commun. 181, 1477 (2010)
2400
doi:10.1016/j.cpc.2010.04.018
2402
AUTHORS & CONTRIBUTORS
2403
----------------------
2404
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
2405
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
2406
J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata,
2407
J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison,
2408
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
2409
B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
2410
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
2411
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols,
2412
K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski,
2413
T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening,
2414
M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi,
2415
R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu,
2416
L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor,
2417
G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
2419
Total times cpu: 554.1s wall: 555.1s