1
All connections between all procs tested: SUCCESS
2
argument 1 = nwxc_pspw_3he.nw
6
============================== echo of input deck ==============================
7
# $Id: nwxc_pspw_3he.nw 23686 2013-03-05 18:11:48Z 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 08:40:45 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_3he.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 He 2.0000 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
He 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 08:40:45 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 He
308
Generated formatted_filename: /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/He.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/He.aorb
313
random planewave guess, initial psi:nwxc_dat.movecs
314
- spin, nalpha, nbeta: 2 2 0
316
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
317
Warning - Gram-Schmidt being performed on psi: 2.00000000000000 1.69730162015574 1.99999999999999 0.302698379844255
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: He valence charge: 2.0000 lmax= 0
332
comment : Troullier-Martins pseudopotential
333
pseudpotential type : 0
334
highest angular component : 0
335
local potential used : 0
336
number of non-local projections: 0
337
aperiodic cutoff radius : 1.000
346
number of electrons: spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
347
number of orbitals : spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
350
cell_name: cell_default
351
lattice: a1=< 20.000 0.000 0.000 >
352
a2=< 0.000 20.000 0.000 >
353
a3=< 0.000 0.000 20.000 >
354
reciprocal: b1=< 0.314 0.000 0.000 >
355
b2=< 0.000 0.314 0.000 >
356
b3=< 0.000 0.000 0.314 >
357
lattice: a= 20.000 b= 20.000 c= 20.000
358
alpha= 90.000 beta= 90.000 gamma= 90.000
361
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
362
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
364
technical parameters:
365
time step= 5.80 ficticious mass= 400000.0
366
tolerance=.100E-06 (energy) 0.100E-06 (density)
367
maximum iterations = 1000 ( 10 inner 100 outer )
373
== Energy Calculation ==
376
============ Grassmann lmbfgs iteration ============
377
>>> ITERATION STARTED AT Thu Mar 7 08:41:18 2013 <<<
378
iter. Energy DeltaE DeltaRho
379
------------------------------------------------------
380
- 15 steepest descent iterations performed
381
10 -0.1951985089E+01 -0.56026E-02 0.17219E+00
382
- 10 steepest descent iterations performed
383
20 -0.2006152906E+01 -0.29368E-02 0.84827E-03
384
30 -0.2014392246E+01 -0.35716E-03 0.28921E-04
385
40 -0.2015487452E+01 -0.53665E-04 0.34712E-05
386
50 -0.2015669892E+01 -0.31796E-05 0.26981E-05
387
60 -0.2015682352E+01 -0.85859E-06 0.10328E-06
388
70 -0.2015684353E+01 -0.90428E-07 0.12139E-07
389
*** tolerance ok. iteration terminated
390
>>> ITERATION ENDED AT Thu Mar 7 08:41:48 2013 <<<
393
== Summary Of Results ==
395
number of electrons: spin up= 2.00000 down= 0.00000 (real space)
397
total energy : -0.2015684353E+01 ( -0.20157E+01/ion)
398
total orbital energy: -0.1321083630E+01 ( -0.66054E+00/electron)
399
hartree energy : 0.8845199776E+00 ( 0.44226E+00/electron)
400
exc-corr energy : -0.5926398795E+00 ( -0.29632E+00/electron)
401
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
403
kinetic (planewave) : 0.1458277255E+01 ( 0.72914E+00/electron)
404
V_local (planewave) : -0.3765841706E+01 ( -0.18829E+01/electron)
405
V_nl (planewave) : 0.0000000000E+00 ( 0.00000E+00/electron)
406
V_Coul (planewave) : 0.1769039955E+01 ( 0.88452E+00/electron)
407
V_xc. (planewave) : -0.7825591338E+00 ( -0.39128E+00/electron)
408
Virial Coefficient : -0.1905920754E+01
411
-0.1025162E+00 ( -2.790eV)
412
-0.1218567E+01 ( -33.159eV)
414
Total PSPW energy : -0.2015684353E+01
417
=== Spin Contamination ===
419
<Sexact^2> = 2.00000000000000
420
<S^2> = 2.00000000000000
424
== Center of Charge ==
426
spin up ( 0.0020, 0.0019, 0.0022 )
427
total ( 0.0020, 0.0019, 0.0022 )
428
ionic ( 0.0000, 0.0000, 0.0000 )
429
crystal ( 0.0000, 0.0000, 0.0000 )
434
mu = ( -0.0039, -0.0037, -0.0044 ) au
435
|mu| = 0.0070 au, 0.0178 Debye
438
== Molecular Dipole wrt Center of Mass ==
440
mu = ( -0.0039, -0.0037, -0.0044 ) au
441
|mu| = 0.0070 au, 0.0178 Debye
443
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
449
prologue : 0.322684E+02
450
main loop : 0.302989E+02
451
epilogue : 0.619411E-02
453
cputime/step: 0.172153E+00 ( 176 evalulations, 66 linesearches)
456
Time spent doing total step percent
457
total time : 0.625737E+02 0.355532E+00 100.0 %
458
i/o time : 0.230326E+02 0.130867E+00 36.8 %
459
FFTs : 0.158984E+02 0.903317E-01 25.4 %
460
dot products : 0.252539E+00 0.143488E-02 0.4 %
461
geodesic : 0.142689E+01 0.810734E-02 2.3 %
462
ffm_dgemm : 0.179372E+00 0.101916E-02 0.3 %
463
fmf_dgemm : 0.128895E+01 0.732359E-02 2.1 %
464
m_diagonalize : 0.267168E-02 0.151800E-04 0.0 %
465
exchange correlation : 0.707499E+01 0.401988E-01 11.3 %
466
local pseudopotentials : 0.183082E-01 0.104024E-03 0.0 %
467
non-local pseudopotentials : 0.484920E-02 0.275522E-04 0.0 %
468
structure factors : 0.185013E-03 0.105121E-05 0.0 %
469
phase factors : 0.200272E-04 0.113791E-06 0.0 %
470
masking and packing : 0.447649E+00 0.254346E-02 0.7 %
471
queue fft : 0.349929E+01 0.198824E-01 5.6 %
472
queue fft (serial) : 0.272987E+01 0.155106E-01 4.4 %
473
queue fft (message passing): 0.720597E+00 0.409430E-02 1.2 %
475
>>> JOB COMPLETED AT Thu Mar 7 08:41:48 2013 <<<
477
Task times cpu: 62.5s wall: 62.6s
484
****************************************************
486
* NWPW PSPW Calculation *
488
* [ (Grassman/Stiefel manifold implementation) ] *
490
* [ NorthWest Chemistry implementation ] *
492
* version #5.10 06/12/02 *
494
* This code was developed by Eric J. Bylaska, *
495
* and was based upon algorithms and code *
496
* developed by the group of Prof. John H. Weare *
498
****************************************************
499
>>> JOB STARTED AT Thu Mar 7 08:41:48 2013 <<<
500
================ input data ========================
502
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
504
number of processors used: 1
505
processor grid : 1 x 1
506
parallel mapping :2d hilbert
507
parallel mapping : balanced
511
boundary conditions = aperiodic (version4)
512
electron spin = unrestricted
513
exchange-correlation = BLYP (White and Bird) parameterization
515
elements involved in the cluster:
516
1: He valence charge: 2.0000 lmax= 0
517
comment : Troullier-Martins pseudopotential
518
pseudpotential type : 0
519
highest angular component : 0
520
local potential used : 0
521
number of non-local projections: 0
522
aperiodic cutoff radius : 1.000
531
number of electrons: spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
532
number of orbitals : spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
535
cell_name: cell_default
536
lattice: a1=< 20.000 0.000 0.000 >
537
a2=< 0.000 20.000 0.000 >
538
a3=< 0.000 0.000 20.000 >
539
reciprocal: b1=< 0.314 0.000 0.000 >
540
b2=< 0.000 0.314 0.000 >
541
b3=< 0.000 0.000 0.314 >
542
lattice: a= 20.000 b= 20.000 c= 20.000
543
alpha= 90.000 beta= 90.000 gamma= 90.000
546
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
547
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
549
technical parameters:
550
time step= 5.80 ficticious mass= 400000.0
551
tolerance=.100E-06 (energy) 0.100E-06 (density)
552
maximum iterations = 1000 ( 10 inner 100 outer )
558
== Energy Calculation ==
561
============ Grassmann lmbfgs iteration ============
562
>>> ITERATION STARTED AT Thu Mar 7 08:41:48 2013 <<<
563
iter. Energy DeltaE DeltaRho
564
------------------------------------------------------
565
10 -0.2459352333E+01 -0.41835E-03 0.37388E-01
566
20 -0.2459845858E+01 -0.26382E-05 0.31068E-05
567
30 -0.2459849349E+01 -0.77678E-07 0.84092E-08
568
*** tolerance ok. iteration terminated
569
>>> ITERATION ENDED AT Thu Mar 7 08:42:10 2013 <<<
572
== Summary Of Results ==
574
number of electrons: spin up= 2.00000 down= 0.00000 (real space)
576
total energy : -0.2459849349E+01 ( -0.24598E+01/ion)
577
total orbital energy: -0.1736890552E+01 ( -0.86845E+00/electron)
578
hartree energy : 0.9395831348E+00 ( 0.46979E+00/electron)
579
exc-corr energy : -0.1301215900E+01 ( -0.65061E+00/electron)
580
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
582
kinetic (planewave) : 0.2126546551E+01 ( 0.10633E+01/electron)
583
V_local (planewave) : -0.4224763135E+01 ( -0.21124E+01/electron)
584
V_nl (planewave) : 0.0000000000E+00 ( 0.00000E+00/electron)
585
V_Coul (planewave) : 0.1879166270E+01 ( 0.93958E+00/electron)
586
V_xc. (planewave) : -0.1517840237E+01 ( -0.75892E+00/electron)
587
Virial Coefficient : -0.1816765827E+01
590
-0.1970280E+00 ( -5.361eV)
591
-0.1539863E+01 ( -41.902eV)
593
Total PSPW energy : -0.2459849349E+01
596
=== Spin Contamination ===
598
<Sexact^2> = 2.00000000000000
599
<S^2> = 2.00000000000000
603
== Center of Charge ==
605
spin up ( 0.0033, 0.0033, 0.0033 )
606
total ( 0.0033, 0.0033, 0.0033 )
607
ionic ( 0.0000, 0.0000, 0.0000 )
608
crystal ( 0.0000, 0.0000, 0.0000 )
613
mu = ( -0.0066, -0.0066, -0.0066 ) au
614
|mu| = 0.0114 au, 0.0291 Debye
617
== Molecular Dipole wrt Center of Mass ==
619
mu = ( -0.0066, -0.0066, -0.0066 ) au
620
|mu| = 0.0114 au, 0.0291 Debye
622
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
628
prologue : 0.418962E+00
629
main loop : 0.213129E+02
630
epilogue : 0.618792E-02
632
cputime/step: 0.367463E+00 ( 58 evalulations, 26 linesearches)
635
Time spent doing total step percent
636
total time : 0.217382E+02 0.374797E+00 100.0 %
637
i/o time : 0.109701E-01 0.189140E-03 0.1 %
638
FFTs : 0.101993E+02 0.175849E+00 46.9 %
639
dot products : 0.763185E-01 0.131584E-02 0.4 %
640
geodesic : 0.545211E+00 0.940019E-02 2.5 %
641
ffm_dgemm : 0.513020E-01 0.884517E-03 0.2 %
642
fmf_dgemm : 0.489766E+00 0.844425E-02 2.3 %
643
m_diagonalize : 0.105452E-02 0.181813E-04 0.0 %
644
exchange correlation : 0.134722E+02 0.232280E+00 62.0 %
645
local pseudopotentials : 0.181789E-01 0.313430E-03 0.1 %
646
non-local pseudopotentials : 0.159907E-02 0.275702E-04 0.0 %
647
structure factors : 0.190973E-03 0.329264E-05 0.0 %
648
phase factors : 0.169267E-04 0.291840E-06 0.0 %
649
masking and packing : 0.174514E+00 0.300886E-02 0.8 %
650
queue fft : 0.116498E+01 0.200859E-01 5.4 %
651
queue fft (serial) : 0.909747E+00 0.156853E-01 4.2 %
652
queue fft (message passing): 0.238916E+00 0.411924E-02 1.1 %
654
>>> JOB COMPLETED AT Thu Mar 7 08:42:10 2013 <<<
656
Task times cpu: 21.7s wall: 21.7s
663
****************************************************
665
* NWPW PSPW Calculation *
667
* [ (Grassman/Stiefel manifold implementation) ] *
669
* [ NorthWest Chemistry implementation ] *
671
* version #5.10 06/12/02 *
673
* This code was developed by Eric J. Bylaska, *
674
* and was based upon algorithms and code *
675
* developed by the group of Prof. John H. Weare *
677
****************************************************
678
>>> JOB STARTED AT Thu Mar 7 08:42:10 2013 <<<
679
================ input data ========================
681
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
683
number of processors used: 1
684
processor grid : 1 x 1
685
parallel mapping :2d hilbert
686
parallel mapping : balanced
690
boundary conditions = aperiodic (version4)
691
electron spin = unrestricted
692
exchange-correlation = PBE96 (White and Bird) parameterization
694
elements involved in the cluster:
695
1: He valence charge: 2.0000 lmax= 0
696
comment : Troullier-Martins pseudopotential
697
pseudpotential type : 0
698
highest angular component : 0
699
local potential used : 0
700
number of non-local projections: 0
701
aperiodic cutoff radius : 1.000
710
number of electrons: spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
711
number of orbitals : spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
714
cell_name: cell_default
715
lattice: a1=< 20.000 0.000 0.000 >
716
a2=< 0.000 20.000 0.000 >
717
a3=< 0.000 0.000 20.000 >
718
reciprocal: b1=< 0.314 0.000 0.000 >
719
b2=< 0.000 0.314 0.000 >
720
b3=< 0.000 0.000 0.314 >
721
lattice: a= 20.000 b= 20.000 c= 20.000
722
alpha= 90.000 beta= 90.000 gamma= 90.000
725
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
726
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
728
technical parameters:
729
time step= 5.80 ficticious mass= 400000.0
730
tolerance=.100E-06 (energy) 0.100E-06 (density)
731
maximum iterations = 1000 ( 10 inner 100 outer )
737
== Energy Calculation ==
740
============ Grassmann lmbfgs iteration ============
741
>>> ITERATION STARTED AT Thu Mar 7 08:42:10 2013 <<<
742
iter. Energy DeltaE DeltaRho
743
------------------------------------------------------
744
10 -0.2101716311E+01 -0.23037E-02 0.28879E-01
745
- 10 steepest descent iterations performed
746
20 -0.2104451531E+01 -0.51448E-04 0.15820E-04
747
30 -0.2104617853E+01 -0.83904E-06 0.11700E-05
748
40 -0.2104619422E+01 -0.64187E-07 0.20069E-08
749
*** tolerance ok. iteration terminated
750
>>> ITERATION ENDED AT Thu Mar 7 08:42:40 2013 <<<
753
== Summary Of Results ==
755
number of electrons: spin up= 2.00000 down= 0.00000 (real space)
757
total energy : -0.2104619422E+01 ( -0.21046E+01/ion)
758
total orbital energy: -0.1388655026E+01 ( -0.69433E+00/electron)
759
hartree energy : 0.9187847626E+00 ( 0.45939E+00/electron)
760
exc-corr energy : -0.7054612019E+00 ( -0.35273E+00/electron)
761
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
763
kinetic (planewave) : 0.1554562082E+01 ( 0.77728E+00/electron)
764
V_local (planewave) : -0.3872505064E+01 ( -0.19363E+01/electron)
765
V_nl (planewave) : 0.0000000000E+00 ( 0.00000E+00/electron)
766
V_Coul (planewave) : 0.1837569525E+01 ( 0.91878E+00/electron)
767
V_xc. (planewave) : -0.9082815687E+00 ( -0.45414E+00/electron)
768
Virial Coefficient : -0.1893277304E+01
771
-0.1418910E+00 ( -3.861eV)
772
-0.1246764E+01 ( -33.926eV)
774
Total PSPW energy : -0.2104619422E+01
777
=== Spin Contamination ===
779
<Sexact^2> = 2.00000000000000
780
<S^2> = 2.00000000000000
784
== Center of Charge ==
786
spin up ( 0.0009, 0.0009, 0.0009 )
787
total ( 0.0009, 0.0009, 0.0009 )
788
ionic ( 0.0000, 0.0000, 0.0000 )
789
crystal ( 0.0000, 0.0000, 0.0000 )
794
mu = ( -0.0019, -0.0019, -0.0019 ) au
795
|mu| = 0.0033 au, 0.0084 Debye
798
== Molecular Dipole wrt Center of Mass ==
800
mu = ( -0.0019, -0.0019, -0.0019 ) au
801
|mu| = 0.0033 au, 0.0084 Debye
803
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
809
prologue : 0.423551E+00
810
main loop : 0.295578E+02
811
epilogue : 0.627804E-02
813
cputime/step: 0.324811E+00 ( 91 evalulations, 36 linesearches)
816
Time spent doing total step percent
817
total time : 0.299879E+02 0.329537E+00 100.0 %
818
i/o time : 0.110002E-01 0.120881E-03 0.0 %
819
FFTs : 0.159495E+02 0.175269E+00 53.2 %
820
dot products : 0.123197E+00 0.135381E-02 0.4 %
821
geodesic : 0.751651E+00 0.825990E-02 2.5 %
822
ffm_dgemm : 0.906881E-01 0.996572E-03 0.3 %
823
fmf_dgemm : 0.691269E+00 0.759637E-02 2.3 %
824
m_diagonalize : 0.148246E-02 0.162908E-04 0.0 %
825
exchange correlation : 0.174215E+02 0.191445E+00 58.1 %
826
local pseudopotentials : 0.197172E-01 0.216673E-03 0.1 %
827
non-local pseudopotentials : 0.257802E-02 0.283299E-04 0.0 %
828
structure factors : 0.180960E-03 0.198857E-05 0.0 %
829
phase factors : 0.166893E-04 0.183399E-06 0.0 %
830
masking and packing : 0.268008E+00 0.294514E-02 0.9 %
831
queue fft : 0.182128E+01 0.200141E-01 6.1 %
832
queue fft (serial) : 0.142129E+01 0.156186E-01 4.7 %
833
queue fft (message passing): 0.374427E+00 0.411458E-02 1.2 %
835
>>> JOB COMPLETED AT Thu Mar 7 08:42:40 2013 <<<
837
Task times cpu: 29.9s wall: 30.0s
844
****************************************************
846
* NWPW PSPW Calculation *
848
* [ (Grassman/Stiefel manifold implementation) ] *
850
* [ NorthWest Chemistry implementation ] *
852
* version #5.10 06/12/02 *
854
* This code was developed by Eric J. Bylaska, *
855
* and was based upon algorithms and code *
856
* developed by the group of Prof. John H. Weare *
858
****************************************************
859
>>> JOB STARTED AT Thu Mar 7 08:42:40 2013 <<<
860
================ input data ========================
862
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
864
number of processors used: 1
865
processor grid : 1 x 1
866
parallel mapping :2d hilbert
867
parallel mapping : balanced
871
boundary conditions = aperiodic (version4)
872
electron spin = unrestricted
873
exchange-correlation = revPBE (White and Bird) parameterization
875
elements involved in the cluster:
876
1: He valence charge: 2.0000 lmax= 0
877
comment : Troullier-Martins pseudopotential
878
pseudpotential type : 0
879
highest angular component : 0
880
local potential used : 0
881
number of non-local projections: 0
882
aperiodic cutoff radius : 1.000
891
number of electrons: spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
892
number of orbitals : spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
895
cell_name: cell_default
896
lattice: a1=< 20.000 0.000 0.000 >
897
a2=< 0.000 20.000 0.000 >
898
a3=< 0.000 0.000 20.000 >
899
reciprocal: b1=< 0.314 0.000 0.000 >
900
b2=< 0.000 0.314 0.000 >
901
b3=< 0.000 0.000 0.314 >
902
lattice: a= 20.000 b= 20.000 c= 20.000
903
alpha= 90.000 beta= 90.000 gamma= 90.000
906
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
907
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
909
technical parameters:
910
time step= 5.80 ficticious mass= 400000.0
911
tolerance=.100E-06 (energy) 0.100E-06 (density)
912
maximum iterations = 1000 ( 10 inner 100 outer )
918
== Energy Calculation ==
921
============ Grassmann lmbfgs iteration ============
922
>>> ITERATION STARTED AT Thu Mar 7 08:42:40 2013 <<<
923
iter. Energy DeltaE DeltaRho
924
------------------------------------------------------
925
10 -0.2141369259E+01 -0.44409E-15 0.25664E-31
926
*** tolerance ok. iteration terminated
927
>>> ITERATION ENDED AT Thu Mar 7 08:42:45 2013 <<<
930
== Summary Of Results ==
932
number of electrons: spin up= 2.00000 down= 0.00000 (real space)
934
total energy : -0.2141369259E+01 ( -0.21414E+01/ion)
935
total orbital energy: -0.1359125247E+01 ( -0.67956E+00/electron)
936
hartree energy : 0.9187847626E+00 ( 0.45939E+00/electron)
937
exc-corr energy : -0.7422110392E+00 ( -0.37111E+00/electron)
938
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
940
kinetic (planewave) : 0.1554562082E+01 ( 0.77728E+00/electron)
941
V_local (planewave) : -0.3872505064E+01 ( -0.19363E+01/electron)
942
V_nl (planewave) : 0.0000000000E+00 ( 0.00000E+00/electron)
943
V_Coul (planewave) : 0.1837569525E+01 ( 0.91878E+00/electron)
944
V_xc. (planewave) : -0.8787517899E+00 ( -0.43938E+00/electron)
945
Virial Coefficient : -0.1874281744E+01
948
-0.1584249E+00 ( -4.311eV)
949
-0.1200700E+01 ( -32.673eV)
951
Total PSPW energy : -0.2141369259E+01
954
=== Spin Contamination ===
956
<Sexact^2> = 2.00000000000000
957
<S^2> = 2.00000000000000
961
== Center of Charge ==
963
spin up ( 0.0009, 0.0009, 0.0009 )
964
total ( 0.0009, 0.0009, 0.0009 )
965
ionic ( 0.0000, 0.0000, 0.0000 )
966
crystal ( 0.0000, 0.0000, 0.0000 )
971
mu = ( -0.0019, -0.0019, -0.0019 ) au
972
|mu| = 0.0033 au, 0.0084 Debye
975
== Molecular Dipole wrt Center of Mass ==
977
mu = ( -0.0019, -0.0019, -0.0019 ) au
978
|mu| = 0.0033 au, 0.0084 Debye
980
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
986
prologue : 0.425048E+00
987
main loop : 0.440346E+01
988
epilogue : 0.635982E-02
990
cputime/step: 0.338728E+00 ( 13 evalulations, 1 linesearches)
993
Time spent doing total step percent
994
total time : 0.483509E+01 0.371930E+00 100.0 %
995
i/o time : 0.112593E-01 0.866101E-03 0.2 %
996
FFTs : 0.232218E+01 0.178629E+00 48.0 %
997
dot products : 0.488020E-02 0.375400E-03 0.1 %
998
geodesic : 0.589027E-01 0.453098E-02 1.2 %
999
ffm_dgemm : 0.202704E-02 0.155926E-03 0.0 %
1000
fmf_dgemm : 0.562079E-01 0.432368E-02 1.2 %
1001
m_diagonalize : 0.808229E-04 0.621715E-05 0.0 %
1002
exchange correlation : 0.269282E+01 0.207140E+00 55.7 %
1003
local pseudopotentials : 0.184920E-01 0.142246E-02 0.4 %
1004
non-local pseudopotentials : 0.399828E-03 0.307560E-04 0.0 %
1005
structure factors : 0.186920E-03 0.143785E-04 0.0 %
1006
phase factors : 0.150194E-04 0.115534E-05 0.0 %
1007
masking and packing : 0.434243E-01 0.334033E-02 0.9 %
1008
queue fft : 0.261978E+00 0.201522E-01 5.4 %
1009
queue fft (serial) : 0.204565E+00 0.157358E-01 4.2 %
1010
queue fft (message passing): 0.537189E-01 0.413223E-02 1.1 %
1012
>>> JOB COMPLETED AT Thu Mar 7 08:42:45 2013 <<<
1014
Task times cpu: 4.8s wall: 4.8s
1021
****************************************************
1023
* NWPW PSPW Calculation *
1025
* [ (Grassman/Stiefel manifold implementation) ] *
1027
* [ NorthWest Chemistry implementation ] *
1029
* version #5.10 06/12/02 *
1031
* This code was developed by Eric J. Bylaska, *
1032
* and was based upon algorithms and code *
1033
* developed by the group of Prof. John H. Weare *
1035
****************************************************
1036
>>> JOB STARTED AT Thu Mar 7 08:42:45 2013 <<<
1037
================ input data ========================
1039
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1041
number of processors used: 1
1042
processor grid : 1 x 1
1043
parallel mapping :2d hilbert
1044
parallel mapping : balanced
1048
boundary conditions = aperiodic (version4)
1049
electron spin = unrestricted
1050
exchange-correlation = PBEsol (White and Bird) parameterization
1052
elements involved in the cluster:
1053
1: He valence charge: 2.0000 lmax= 0
1054
comment : Troullier-Martins pseudopotential
1055
pseudpotential type : 0
1056
highest angular component : 0
1057
local potential used : 0
1058
number of non-local projections: 0
1059
aperiodic cutoff radius : 1.000
1068
number of electrons: spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
1069
number of orbitals : spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
1072
cell_name: cell_default
1073
lattice: a1=< 20.000 0.000 0.000 >
1074
a2=< 0.000 20.000 0.000 >
1075
a3=< 0.000 0.000 20.000 >
1076
reciprocal: b1=< 0.314 0.000 0.000 >
1077
b2=< 0.000 0.314 0.000 >
1078
b3=< 0.000 0.000 0.314 >
1079
lattice: a= 20.000 b= 20.000 c= 20.000
1080
alpha= 90.000 beta= 90.000 gamma= 90.000
1083
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1084
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1086
technical parameters:
1087
time step= 5.80 ficticious mass= 400000.0
1088
tolerance=.100E-06 (energy) 0.100E-06 (density)
1089
maximum iterations = 1000 ( 10 inner 100 outer )
1095
== Energy Calculation ==
1098
============ Grassmann lmbfgs iteration ============
1099
>>> ITERATION STARTED AT Thu Mar 7 08:42:45 2013 <<<
1100
iter. Energy DeltaE DeltaRho
1101
------------------------------------------------------
1102
10 -0.2080748734E+01 -0.47093E-05 0.35303E-05
1103
20 -0.2080766451E+01 -0.18394E-06 0.36597E-07
1104
30 -0.2080766673E+01 -0.93267E-07 0.13847E-09
1105
*** tolerance ok. iteration terminated
1106
>>> ITERATION ENDED AT Thu Mar 7 08:43:01 2013 <<<
1109
== Summary Of Results ==
1111
number of electrons: spin up= 2.00000 down= 0.00000 (real space)
1113
total energy : -0.2080766673E+01 ( -0.20808E+01/ion)
1114
total orbital energy: -0.1371122073E+01 ( -0.68556E+00/electron)
1115
hartree energy : 0.9085705218E+00 ( 0.45429E+00/electron)
1116
exc-corr energy : -0.6770720163E+00 ( -0.33854E+00/electron)
1117
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
1119
kinetic (planewave) : 0.1543621181E+01 ( 0.77181E+00/electron)
1120
V_local (planewave) : -0.3855886359E+01 ( -0.19279E+01/electron)
1121
V_nl (planewave) : 0.0000000000E+00 ( 0.00000E+00/electron)
1122
V_Coul (planewave) : 0.1817141044E+01 ( 0.90857E+00/electron)
1123
V_xc. (planewave) : -0.8759979383E+00 ( -0.43800E+00/electron)
1124
Virial Coefficient : -0.1888250362E+01
1127
-0.1351615E+00 ( -3.678eV)
1128
-0.1235961E+01 ( -33.632eV)
1130
Total PSPW energy : -0.2080766673E+01
1133
=== Spin Contamination ===
1135
<Sexact^2> = 2.00000000000000
1136
<S^2> = 2.00000000000000
1140
== Center of Charge ==
1142
spin up ( 0.0006, 0.0006, 0.0006 )
1143
total ( 0.0006, 0.0006, 0.0006 )
1144
ionic ( 0.0000, 0.0000, 0.0000 )
1145
crystal ( 0.0000, 0.0000, 0.0000 )
1148
== Crystal Dipole ==
1150
mu = ( -0.0012, -0.0012, -0.0012 ) au
1151
|mu| = 0.0020 au, 0.0051 Debye
1154
== Molecular Dipole wrt Center of Mass ==
1156
mu = ( -0.0012, -0.0012, -0.0012 ) au
1157
|mu| = 0.0020 au, 0.0051 Debye
1159
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1165
prologue : 0.425243E+00
1166
main loop : 0.164350E+02
1167
epilogue : 0.618815E-02
1168
total : 0.168664E+02
1169
cputime/step: 0.328700E+00 ( 50 evalulations, 22 linesearches)
1172
Time spent doing total step percent
1173
total time : 0.168666E+02 0.337332E+00 100.0 %
1174
i/o time : 0.110943E-01 0.221887E-03 0.1 %
1175
FFTs : 0.886167E+01 0.177233E+00 52.5 %
1176
dot products : 0.618179E-01 0.123636E-02 0.4 %
1177
geodesic : 0.455364E+00 0.910727E-02 2.7 %
1178
ffm_dgemm : 0.440033E-01 0.880066E-03 0.3 %
1179
fmf_dgemm : 0.418104E+00 0.836208E-02 2.5 %
1180
m_diagonalize : 0.981321E-03 0.196264E-04 0.0 %
1181
exchange correlation : 0.963420E+01 0.192684E+00 57.1 %
1182
local pseudopotentials : 0.185339E-01 0.370679E-03 0.1 %
1183
non-local pseudopotentials : 0.147200E-02 0.294399E-04 0.0 %
1184
structure factors : 0.185966E-03 0.371933E-05 0.0 %
1185
phase factors : 0.188351E-04 0.376701E-06 0.0 %
1186
masking and packing : 0.151663E+00 0.303326E-02 0.9 %
1187
queue fft : 0.101119E+01 0.202239E-01 6.0 %
1188
queue fft (serial) : 0.788822E+00 0.157764E-01 4.7 %
1189
queue fft (message passing): 0.208147E+00 0.416294E-02 1.2 %
1191
>>> JOB COMPLETED AT Thu Mar 7 08:43:01 2013 <<<
1193
Task times cpu: 16.8s wall: 16.9s
1200
****************************************************
1202
* NWPW PSPW Calculation *
1204
* [ (Grassman/Stiefel manifold implementation) ] *
1206
* [ NorthWest Chemistry implementation ] *
1208
* version #5.10 06/12/02 *
1210
* This code was developed by Eric J. Bylaska, *
1211
* and was based upon algorithms and code *
1212
* developed by the group of Prof. John H. Weare *
1214
****************************************************
1215
>>> JOB STARTED AT Thu Mar 7 08:43:01 2013 <<<
1216
================ input data ========================
1218
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1220
number of processors used: 1
1221
processor grid : 1 x 1
1222
parallel mapping :2d hilbert
1223
parallel mapping : balanced
1227
boundary conditions = aperiodic (version4)
1228
electron spin = unrestricted
1229
exchange-correlation = B3LYP (White and Bird) parameterization
1231
- HFX alpha orbitals: 1 2
1232
- HFX beta orbitals :
1233
- HFX free-space coulomb solver
1234
- HFX scaling parameter (pspw:HFX_parameter) : 0.200E+00
1237
elements involved in the cluster:
1238
1: He valence charge: 2.0000 lmax= 0
1239
comment : Troullier-Martins pseudopotential
1240
pseudpotential type : 0
1241
highest angular component : 0
1242
local potential used : 0
1243
number of non-local projections: 0
1244
aperiodic cutoff radius : 1.000
1253
number of electrons: spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
1254
number of orbitals : spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
1257
cell_name: cell_default
1258
lattice: a1=< 20.000 0.000 0.000 >
1259
a2=< 0.000 20.000 0.000 >
1260
a3=< 0.000 0.000 20.000 >
1261
reciprocal: b1=< 0.314 0.000 0.000 >
1262
b2=< 0.000 0.314 0.000 >
1263
b3=< 0.000 0.000 0.314 >
1264
lattice: a= 20.000 b= 20.000 c= 20.000
1265
alpha= 90.000 beta= 90.000 gamma= 90.000
1268
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1269
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1271
technical parameters:
1272
time step= 5.80 ficticious mass= 400000.0
1273
tolerance=.100E-06 (energy) 0.100E-06 (density)
1274
maximum iterations = 1000 ( 10 inner 100 outer )
1280
== Energy Calculation ==
1283
============ Grassmann lmbfgs iteration ============
1284
>>> ITERATION STARTED AT Thu Mar 7 08:43:02 2013 <<<
1285
iter. Energy DeltaE DeltaRho
1286
------------------------------------------------------
1287
10 -0.2312377924E+01 -0.26269E-03 0.13529E-01
1288
20 -0.2312761940E+01 -0.39903E-05 0.33379E-05
1289
30 -0.2312766779E+01 -0.76046E-07 0.71218E-08
1290
*** tolerance ok. iteration terminated
1291
>>> ITERATION ENDED AT Thu Mar 7 08:43:42 2013 <<<
1294
== Summary Of Results ==
1296
number of electrons: spin up= 2.00000 down= 0.00000 (real space)
1298
total energy : -0.2312766779E+01 ( -0.23128E+01/ion)
1299
total orbital energy: -0.1701648296E+01 ( -0.85082E+00/electron)
1300
hartree energy : 0.9164836042E+00 ( 0.45824E+00/electron)
1301
exc-corr energy : -0.9044430723E+00 ( -0.45222E+00/electron)
1302
HF exchange energy : -0.1409767130E+00 ( -0.70488E-01/electron)
1303
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
1305
kinetic (planewave) : 0.1917610757E+01 ( 0.95881E+00/electron)
1306
V_local (planewave) : -0.4101441355E+01 ( -0.20507E+01/electron)
1307
V_nl (planewave) : 0.0000000000E+00 ( 0.00000E+00/electron)
1308
V_Coul (planewave) : 0.1832967208E+01 ( 0.91648E+00/electron)
1309
V_xc. (planewave) : -0.1068831481E+01 ( -0.53442E+00/electron)
1310
K.S. HFX energy : -0.2819534260E+00 ( -0.14098E+00/electron)
1311
Virial Coefficient : -0.1740345696E+01
1314
-0.1719029E+00 ( -4.678eV)
1315
-0.1529745E+01 ( -41.627eV)
1317
Total PSPW energy : -0.2312766779E+01
1320
=== Spin Contamination ===
1322
<Sexact^2> = 2.00000000000000
1323
<S^2> = 2.00000000000000
1327
== Center of Charge ==
1329
spin up ( 0.0026, 0.0026, 0.0026 )
1330
total ( 0.0026, 0.0026, 0.0026 )
1331
ionic ( 0.0000, 0.0000, 0.0000 )
1332
crystal ( 0.0000, 0.0000, 0.0000 )
1335
== Crystal Dipole ==
1337
mu = ( -0.0053, -0.0053, -0.0053 ) au
1338
|mu| = 0.0091 au, 0.0231 Debye
1341
== Molecular Dipole wrt Center of Mass ==
1343
mu = ( -0.0053, -0.0053, -0.0053 ) au
1344
|mu| = 0.0091 au, 0.0231 Debye
1346
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1352
prologue : 0.420300E+00
1353
main loop : 0.402068E+02
1354
epilogue : 0.620008E-02
1355
total : 0.406333E+02
1356
cputime/step: 0.670113E+00 ( 60 evalulations, 27 linesearches)
1359
Time spent doing total step percent
1360
total time : 0.406335E+02 0.677226E+00 100.0 %
1361
i/o time : 0.110521E-01 0.184202E-03 0.0 %
1362
FFTs : 0.248123E+02 0.413539E+00 61.1 %
1363
dot products : 0.787755E-01 0.131292E-02 0.2 %
1364
geodesic : 0.562804E+00 0.938007E-02 1.4 %
1365
ffm_dgemm : 0.531004E-01 0.885007E-03 0.1 %
1366
fmf_dgemm : 0.505488E+00 0.842480E-02 1.2 %
1367
m_diagonalize : 0.111388E-02 0.185646E-04 0.0 %
1368
exchange correlation : 0.167199E+02 0.278665E+00 41.1 %
1369
local pseudopotentials : 0.181959E-01 0.303264E-03 0.0 %
1370
non-local pseudopotentials : 0.173092E-02 0.288486E-04 0.0 %
1371
structure factors : 0.187159E-03 0.311931E-05 0.0 %
1372
phase factors : 0.212193E-04 0.353654E-06 0.0 %
1373
masking and packing : 0.178293E+00 0.297155E-02 0.4 %
1374
queue fft : 0.119568E+01 0.199280E-01 2.9 %
1375
queue fft (serial) : 0.933504E+00 0.155584E-01 2.3 %
1376
queue fft (message passing): 0.245451E+00 0.409085E-02 0.6 %
1377
HFX potential : 0.153854E+02 0.256424E+00 37.9 %
1379
>>> JOB COMPLETED AT Thu Mar 7 08:43:42 2013 <<<
1381
Task times cpu: 40.6s wall: 40.6s
1388
****************************************************
1390
* NWPW PSPW Calculation *
1392
* [ (Grassman/Stiefel manifold implementation) ] *
1394
* [ NorthWest Chemistry implementation ] *
1396
* version #5.10 06/12/02 *
1398
* This code was developed by Eric J. Bylaska, *
1399
* and was based upon algorithms and code *
1400
* developed by the group of Prof. John H. Weare *
1402
****************************************************
1403
>>> JOB STARTED AT Thu Mar 7 08:43:42 2013 <<<
1404
================ input data ========================
1406
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1408
number of processors used: 1
1409
processor grid : 1 x 1
1410
parallel mapping :2d hilbert
1411
parallel mapping : balanced
1415
boundary conditions = aperiodic (version4)
1416
electron spin = unrestricted
1417
exchange-correlation = BLYP0 (White and Bird) parameterization
1419
- HFX alpha orbitals: 1 2
1420
- HFX beta orbitals :
1421
- HFX free-space coulomb solver
1422
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
1425
elements involved in the cluster:
1426
1: He valence charge: 2.0000 lmax= 0
1427
comment : Troullier-Martins pseudopotential
1428
pseudpotential type : 0
1429
highest angular component : 0
1430
local potential used : 0
1431
number of non-local projections: 0
1432
aperiodic cutoff radius : 1.000
1441
number of electrons: spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
1442
number of orbitals : spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
1445
cell_name: cell_default
1446
lattice: a1=< 20.000 0.000 0.000 >
1447
a2=< 0.000 20.000 0.000 >
1448
a3=< 0.000 0.000 20.000 >
1449
reciprocal: b1=< 0.314 0.000 0.000 >
1450
b2=< 0.000 0.314 0.000 >
1451
b3=< 0.000 0.000 0.314 >
1452
lattice: a= 20.000 b= 20.000 c= 20.000
1453
alpha= 90.000 beta= 90.000 gamma= 90.000
1456
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1457
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1459
technical parameters:
1460
time step= 5.80 ficticious mass= 400000.0
1461
tolerance=.100E-06 (energy) 0.100E-06 (density)
1462
maximum iterations = 1000 ( 10 inner 100 outer )
1468
== Energy Calculation ==
1471
============ Grassmann lmbfgs iteration ============
1472
>>> ITERATION STARTED AT Thu Mar 7 08:43:42 2013 <<<
1473
iter. Energy DeltaE DeltaRho
1474
------------------------------------------------------
1475
10 -0.2326314363E+01 -0.70657E-06 0.35029E-04
1476
20 -0.2326314851E+01 -0.66192E-07 0.90894E-09
1477
*** tolerance ok. iteration terminated
1478
>>> ITERATION ENDED AT Thu Mar 7 08:44:02 2013 <<<
1481
== Summary Of Results ==
1483
number of electrons: spin up= 2.00000 down= 0.00000 (real space)
1485
total energy : -0.2326314851E+01 ( -0.23263E+01/ion)
1486
total orbital energy: -0.1738028728E+01 ( -0.86901E+00/electron)
1487
hartree energy : 0.9184343101E+00 ( 0.45922E+00/electron)
1488
exc-corr energy : -0.8928212032E+00 ( -0.44641E+00/electron)
1489
HF exchange energy : -0.1770271224E+00 ( -0.88514E-01/electron)
1490
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
1492
kinetic (planewave) : 0.1940231822E+01 ( 0.97012E+00/electron)
1493
V_local (planewave) : -0.4115132658E+01 ( -0.20576E+01/electron)
1494
V_nl (planewave) : 0.0000000000E+00 ( 0.00000E+00/electron)
1495
V_Coul (planewave) : 0.1836868620E+01 ( 0.91843E+00/electron)
1496
V_xc. (planewave) : -0.1045942268E+01 ( -0.52297E+00/electron)
1497
K.S. HFX energy : -0.3540542447E+00 ( -0.17703E+00/electron)
1498
Virial Coefficient : -0.1713303672E+01
1501
-0.1763119E+00 ( -4.798eV)
1502
-0.1561717E+01 ( -42.497eV)
1504
Total PSPW energy : -0.2326314851E+01
1507
=== Spin Contamination ===
1509
<Sexact^2> = 2.00000000000000
1510
<S^2> = 2.00000000000000
1514
== Center of Charge ==
1516
spin up ( 0.0026, 0.0026, 0.0026 )
1517
total ( 0.0026, 0.0026, 0.0026 )
1518
ionic ( 0.0000, 0.0000, 0.0000 )
1519
crystal ( 0.0000, 0.0000, 0.0000 )
1522
== Crystal Dipole ==
1524
mu = ( -0.0053, -0.0053, -0.0053 ) au
1525
|mu| = 0.0092 au, 0.0233 Debye
1528
== Molecular Dipole wrt Center of Mass ==
1530
mu = ( -0.0053, -0.0053, -0.0053 ) au
1531
|mu| = 0.0092 au, 0.0233 Debye
1533
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1539
prologue : 0.420874E+00
1540
main loop : 0.190710E+02
1541
epilogue : 0.680900E-02
1542
total : 0.194987E+02
1543
cputime/step: 0.635701E+00 ( 30 evalulations, 13 linesearches)
1546
Time spent doing total step percent
1547
total time : 0.194990E+02 0.649965E+00 100.0 %
1548
i/o time : 0.114520E-01 0.381732E-03 0.1 %
1549
FFTs : 0.127050E+02 0.423501E+00 65.2 %
1550
dot products : 0.364235E-01 0.121412E-02 0.2 %
1551
geodesic : 0.266341E+00 0.887802E-02 1.4 %
1552
ffm_dgemm : 0.261276E-01 0.870920E-03 0.1 %
1553
fmf_dgemm : 0.245229E+00 0.817429E-02 1.3 %
1554
m_diagonalize : 0.604623E-03 0.201541E-04 0.0 %
1555
exchange correlation : 0.706292E+01 0.235431E+00 36.2 %
1556
local pseudopotentials : 0.181801E-01 0.606004E-03 0.1 %
1557
non-local pseudopotentials : 0.963449E-03 0.321150E-04 0.0 %
1558
structure factors : 0.184059E-03 0.613530E-05 0.0 %
1559
phase factors : 0.171661E-04 0.572205E-06 0.0 %
1560
masking and packing : 0.942619E-01 0.314206E-02 0.5 %
1561
queue fft : 0.611165E+00 0.203722E-01 3.1 %
1562
queue fft (serial) : 0.476744E+00 0.158915E-01 2.4 %
1563
queue fft (message passing): 0.125771E+00 0.419236E-02 0.6 %
1564
HFX potential : 0.786872E+01 0.262291E+00 40.4 %
1566
>>> JOB COMPLETED AT Thu Mar 7 08:44:02 2013 <<<
1568
Task times cpu: 19.5s wall: 19.5s
1575
****************************************************
1577
* NWPW PSPW Calculation *
1579
* [ (Grassman/Stiefel manifold implementation) ] *
1581
* [ NorthWest Chemistry implementation ] *
1583
* version #5.10 06/12/02 *
1585
* This code was developed by Eric J. Bylaska, *
1586
* and was based upon algorithms and code *
1587
* developed by the group of Prof. John H. Weare *
1589
****************************************************
1590
>>> JOB STARTED AT Thu Mar 7 08:44:02 2013 <<<
1591
================ input data ========================
1593
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1595
number of processors used: 1
1596
processor grid : 1 x 1
1597
parallel mapping :2d hilbert
1598
parallel mapping : balanced
1602
boundary conditions = aperiodic (version4)
1603
electron spin = unrestricted
1604
exchange-correlation = BNL (White and Bird) parameterization
1606
- HFX alpha orbitals: 1 2
1607
- HFX beta orbitals :
1608
- HFX free-space coulomb solver
1611
elements involved in the cluster:
1612
1: He valence charge: 2.0000 lmax= 0
1613
comment : Troullier-Martins pseudopotential
1614
pseudpotential type : 0
1615
highest angular component : 0
1616
local potential used : 0
1617
number of non-local projections: 0
1618
aperiodic cutoff radius : 1.000
1627
number of electrons: spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
1628
number of orbitals : spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
1631
cell_name: cell_default
1632
lattice: a1=< 20.000 0.000 0.000 >
1633
a2=< 0.000 20.000 0.000 >
1634
a3=< 0.000 0.000 20.000 >
1635
reciprocal: b1=< 0.314 0.000 0.000 >
1636
b2=< 0.000 0.314 0.000 >
1637
b3=< 0.000 0.000 0.314 >
1638
lattice: a= 20.000 b= 20.000 c= 20.000
1639
alpha= 90.000 beta= 90.000 gamma= 90.000
1642
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1643
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1645
technical parameters:
1646
time step= 5.80 ficticious mass= 400000.0
1647
tolerance=.100E-06 (energy) 0.100E-06 (density)
1648
maximum iterations = 1000 ( 10 inner 100 outer )
1654
== Energy Calculation ==
1657
============ Grassmann lmbfgs iteration ============
1658
>>> ITERATION STARTED AT Thu Mar 7 08:44:02 2013 <<<
1659
iter. Energy DeltaE DeltaRho
1660
------------------------------------------------------
1661
10 -0.2061693111E+01 -0.80857E-03 0.19015E-01
1662
20 -0.2063766721E+01 -0.29452E-04 0.21704E-04
1663
30 -0.2063828703E+01 -0.97724E-06 0.40441E-06
1664
40 -0.2063830331E+01 -0.63381E-07 0.65474E-09
1665
*** tolerance ok. iteration terminated
1666
>>> ITERATION ENDED AT Thu Mar 7 08:44:34 2013 <<<
1669
== Summary Of Results ==
1671
number of electrons: spin up= 2.00000 down= 0.00000 (real space)
1673
total energy : -0.2063830331E+01 ( -0.20638E+01/ion)
1674
total orbital energy: -0.1822118042E+01 ( -0.91106E+00/electron)
1675
hartree energy : 0.8901007878E+00 ( 0.44505E+00/electron)
1676
exc-corr energy : 0.0000000000E+00 ( 0.00000E+00/electron)
1677
HF exchange energy : -0.6483884985E+00 ( -0.32419E+00/electron)
1678
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
1680
kinetic (planewave) : 0.1500337712E+01 ( 0.75017E+00/electron)
1681
V_local (planewave) : -0.3805880333E+01 ( -0.19029E+01/electron)
1682
V_nl (planewave) : 0.0000000000E+00 ( 0.00000E+00/electron)
1683
V_Coul (planewave) : 0.1780201576E+01 ( 0.89010E+00/electron)
1684
V_xc. (planewave) : 0.0000000000E+00 ( 0.00000E+00/electron)
1685
K.S. HFX energy : -0.1296776997E+01 ( -0.64839E+00/electron)
1686
Virial Coefficient : -0.1350148530E+01
1689
-0.1649135E+00 ( -4.488eV)
1690
-0.1657205E+01 ( -45.095eV)
1692
Total PSPW energy : -0.2063830331E+01
1695
=== Spin Contamination ===
1697
<Sexact^2> = 2.00000000000000
1698
<S^2> = 2.00000000000000
1702
== Center of Charge ==
1704
spin up ( 0.0005, 0.0005, 0.0005 )
1705
total ( 0.0005, 0.0005, 0.0005 )
1706
ionic ( 0.0000, 0.0000, 0.0000 )
1707
crystal ( 0.0000, 0.0000, 0.0000 )
1710
== Crystal Dipole ==
1712
mu = ( -0.0009, -0.0009, -0.0009 ) au
1713
|mu| = 0.0016 au, 0.0041 Debye
1716
== Molecular Dipole wrt Center of Mass ==
1718
mu = ( -0.0009, -0.0009, -0.0009 ) au
1719
|mu| = 0.0016 au, 0.0041 Debye
1721
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1727
prologue : 0.454689E+00
1728
main loop : 0.323056E+02
1729
epilogue : 0.624299E-02
1730
total : 0.327666E+02
1731
cputime/step: 0.403821E+00 ( 80 evalulations, 36 linesearches)
1734
Time spent doing total step percent
1735
total time : 0.327668E+02 0.409585E+00 100.0 %
1736
i/o time : 0.116208E-01 0.145259E-03 0.0 %
1737
FFTs : 0.272276E+02 0.340345E+00 83.1 %
1738
dot products : 0.114150E+00 0.142688E-02 0.3 %
1739
geodesic : 0.790206E+00 0.987757E-02 2.4 %
1740
ffm_dgemm : 0.724769E-01 0.905962E-03 0.2 %
1741
fmf_dgemm : 0.695693E+00 0.869616E-02 2.1 %
1742
m_diagonalize : 0.156162E-02 0.195203E-04 0.0 %
1743
local pseudopotentials : 0.196972E-01 0.246215E-03 0.1 %
1744
non-local pseudopotentials : 0.229359E-02 0.286698E-04 0.0 %
1745
structure factors : 0.185966E-03 0.232458E-05 0.0 %
1746
phase factors : 0.159740E-04 0.199676E-06 0.0 %
1747
masking and packing : 0.214781E+00 0.268477E-02 0.7 %
1748
queue fft : 0.164562E+01 0.205702E-01 5.0 %
1749
queue fft (serial) : 0.128394E+01 0.160493E-01 3.9 %
1750
queue fft (message passing): 0.338395E+00 0.422994E-02 1.0 %
1751
HFX potential : 0.211618E+02 0.264522E+00 64.6 %
1753
>>> JOB COMPLETED AT Thu Mar 7 08:44:34 2013 <<<
1755
Task times cpu: 32.7s wall: 32.8s
1762
****************************************************
1764
* NWPW PSPW Calculation *
1766
* [ (Grassman/Stiefel manifold implementation) ] *
1768
* [ NorthWest Chemistry implementation ] *
1770
* version #5.10 06/12/02 *
1772
* This code was developed by Eric J. Bylaska, *
1773
* and was based upon algorithms and code *
1774
* developed by the group of Prof. John H. Weare *
1776
****************************************************
1777
>>> JOB STARTED AT Thu Mar 7 08:44:34 2013 <<<
1778
================ input data ========================
1780
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1782
number of processors used: 1
1783
processor grid : 1 x 1
1784
parallel mapping :2d hilbert
1785
parallel mapping : balanced
1789
boundary conditions = aperiodic (version4)
1790
electron spin = unrestricted
1791
exchange-correlation = HSE (White and Bird) parameterization
1793
- HFX alpha orbitals: 1 2
1794
- HFX beta orbitals :
1795
- HFX free-space coulomb solver
1796
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
1799
elements involved in the cluster:
1800
1: He valence charge: 2.0000 lmax= 0
1801
comment : Troullier-Martins pseudopotential
1802
pseudpotential type : 0
1803
highest angular component : 0
1804
local potential used : 0
1805
number of non-local projections: 0
1806
aperiodic cutoff radius : 1.000
1815
number of electrons: spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
1816
number of orbitals : spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
1819
cell_name: cell_default
1820
lattice: a1=< 20.000 0.000 0.000 >
1821
a2=< 0.000 20.000 0.000 >
1822
a3=< 0.000 0.000 20.000 >
1823
reciprocal: b1=< 0.314 0.000 0.000 >
1824
b2=< 0.000 0.314 0.000 >
1825
b3=< 0.000 0.000 0.314 >
1826
lattice: a= 20.000 b= 20.000 c= 20.000
1827
alpha= 90.000 beta= 90.000 gamma= 90.000
1830
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1831
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
1833
technical parameters:
1834
time step= 5.80 ficticious mass= 400000.0
1835
tolerance=.100E-06 (energy) 0.100E-06 (density)
1836
maximum iterations = 1000 ( 10 inner 100 outer )
1842
== Energy Calculation ==
1845
============ Grassmann lmbfgs iteration ============
1846
>>> ITERATION STARTED AT Thu Mar 7 08:44:35 2013 <<<
1847
iter. Energy DeltaE DeltaRho
1848
------------------------------------------------------
1849
10 -0.2147319429E+01 -0.46174E-04 0.20672E-03
1850
20 -0.2147418165E+01 -0.89406E-06 0.66569E-06
1851
30 -0.2147419608E+01 -0.69260E-07 0.23306E-08
1852
*** tolerance ok. iteration terminated
1853
>>> ITERATION ENDED AT Thu Mar 7 08:45:14 2013 <<<
1856
== Summary Of Results ==
1858
number of electrons: spin up= 2.00000 down= 0.00000 (real space)
1860
total energy : -0.2147419608E+01 ( -0.21474E+01/ion)
1861
total orbital energy: -0.1549174766E+01 ( -0.77459E+00/electron)
1862
hartree energy : 0.9193130417E+00 ( 0.45966E+00/electron)
1863
exc-corr energy : -0.5823739840E+00 ( -0.29119E+00/electron)
1864
HF exchange energy : -0.1654854475E+00 ( -0.82743E-01/electron)
1865
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
1867
kinetic (planewave) : 0.1552324643E+01 ( 0.77616E+00/electron)
1868
V_local (planewave) : -0.3871197861E+01 ( -0.19356E+01/electron)
1869
V_nl (planewave) : 0.0000000000E+00 ( 0.00000E+00/electron)
1870
V_Coul (planewave) : 0.1838626083E+01 ( 0.91931E+00/electron)
1871
V_xc. (planewave) : -0.7379567362E+00 ( -0.36898E+00/electron)
1872
K.S. HFX energy : -0.3309708950E+00 ( -0.16549E+00/electron)
1873
Virial Coefficient : -0.1784761021E+01
1876
-0.1716194E+00 ( -4.670eV)
1877
-0.1377555E+01 ( -37.485eV)
1879
Total PSPW energy : -0.2147419608E+01
1882
=== Spin Contamination ===
1884
<Sexact^2> = 2.00000000000000
1885
<S^2> = 2.00000000000000
1889
== Center of Charge ==
1891
spin up ( 0.0005, 0.0005, 0.0005 )
1892
total ( 0.0005, 0.0005, 0.0005 )
1893
ionic ( 0.0000, 0.0000, 0.0000 )
1894
crystal ( 0.0000, 0.0000, 0.0000 )
1897
== Crystal Dipole ==
1899
mu = ( -0.0011, -0.0011, -0.0011 ) au
1900
|mu| = 0.0019 au, 0.0048 Debye
1903
== Molecular Dipole wrt Center of Mass ==
1905
mu = ( -0.0011, -0.0011, -0.0011 ) au
1906
|mu| = 0.0019 au, 0.0048 Debye
1908
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1914
prologue : 0.420591E+00
1915
main loop : 0.395208E+02
1916
epilogue : 0.627804E-02
1917
total : 0.399477E+02
1918
cputime/step: 0.705729E+00 ( 56 evalulations, 25 linesearches)
1921
Time spent doing total step percent
1922
total time : 0.399480E+02 0.713357E+00 100.0 %
1923
i/o time : 0.111513E-01 0.199131E-03 0.0 %
1924
FFTs : 0.231318E+02 0.413067E+00 57.9 %
1925
dot products : 0.716630E-01 0.127970E-02 0.2 %
1926
geodesic : 0.516706E+00 0.922689E-02 1.3 %
1927
ffm_dgemm : 0.490664E-01 0.876185E-03 0.1 %
1928
fmf_dgemm : 0.466519E+00 0.833070E-02 1.2 %
1929
m_diagonalize : 0.104902E-02 0.187325E-04 0.0 %
1930
exchange correlation : 0.176316E+02 0.314850E+00 44.1 %
1931
local pseudopotentials : 0.182078E-01 0.325139E-03 0.0 %
1932
non-local pseudopotentials : 0.160050E-02 0.285804E-04 0.0 %
1933
structure factors : 0.183821E-03 0.328251E-05 0.0 %
1934
phase factors : 0.178804E-04 0.319293E-06 0.0 %
1935
masking and packing : 0.166496E+00 0.297314E-02 0.4 %
1936
queue fft : 0.111319E+01 0.198783E-01 2.8 %
1937
queue fft (serial) : 0.868905E+00 0.155162E-01 2.2 %
1938
queue fft (message passing): 0.228567E+00 0.408156E-02 0.6 %
1939
HFX potential : 0.143412E+02 0.256092E+00 35.9 %
1941
>>> JOB COMPLETED AT Thu Mar 7 08:45:14 2013 <<<
1943
Task times cpu: 39.9s wall: 39.9s
1950
****************************************************
1952
* NWPW PSPW Calculation *
1954
* [ (Grassman/Stiefel manifold implementation) ] *
1956
* [ NorthWest Chemistry implementation ] *
1958
* version #5.10 06/12/02 *
1960
* This code was developed by Eric J. Bylaska, *
1961
* and was based upon algorithms and code *
1962
* developed by the group of Prof. John H. Weare *
1964
****************************************************
1965
>>> JOB STARTED AT Thu Mar 7 08:45:14 2013 <<<
1966
================ input data ========================
1968
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
1970
number of processors used: 1
1971
processor grid : 1 x 1
1972
parallel mapping :2d hilbert
1973
parallel mapping : balanced
1977
boundary conditions = aperiodic (version4)
1978
electron spin = unrestricted
1979
exchange-correlation = PBE0 (White and Bird) parameterization
1981
- HFX alpha orbitals: 1 2
1982
- HFX beta orbitals :
1983
- HFX free-space coulomb solver
1984
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
1987
elements involved in the cluster:
1988
1: He valence charge: 2.0000 lmax= 0
1989
comment : Troullier-Martins pseudopotential
1990
pseudpotential type : 0
1991
highest angular component : 0
1992
local potential used : 0
1993
number of non-local projections: 0
1994
aperiodic cutoff radius : 1.000
2003
number of electrons: spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
2004
number of orbitals : spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
2007
cell_name: cell_default
2008
lattice: a1=< 20.000 0.000 0.000 >
2009
a2=< 0.000 20.000 0.000 >
2010
a3=< 0.000 0.000 20.000 >
2011
reciprocal: b1=< 0.314 0.000 0.000 >
2012
b2=< 0.000 0.314 0.000 >
2013
b3=< 0.000 0.000 0.314 >
2014
lattice: a= 20.000 b= 20.000 c= 20.000
2015
alpha= 90.000 beta= 90.000 gamma= 90.000
2018
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
2019
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
2021
technical parameters:
2022
time step= 5.80 ficticious mass= 400000.0
2023
tolerance=.100E-06 (energy) 0.100E-06 (density)
2024
maximum iterations = 1000 ( 10 inner 100 outer )
2030
== Energy Calculation ==
2033
============ Grassmann lmbfgs iteration ============
2034
>>> ITERATION STARTED AT Thu Mar 7 08:45:15 2013 <<<
2035
iter. Energy DeltaE DeltaRho
2036
------------------------------------------------------
2037
10 -0.2096569493E+01 -0.74552E-06 0.22820E-05
2038
20 -0.2096571409E+01 -0.88591E-07 0.35616E-08
2039
*** tolerance ok. iteration terminated
2040
>>> ITERATION ENDED AT Thu Mar 7 08:45:37 2013 <<<
2043
== Summary Of Results ==
2045
number of electrons: spin up= 2.00000 down= 0.00000 (real space)
2047
total energy : -0.2096571409E+01 ( -0.20966E+01/ion)
2048
total orbital energy: -0.1500512782E+01 ( -0.75026E+00/electron)
2049
hartree energy : 0.9130442563E+00 ( 0.45652E+00/electron)
2050
exc-corr energy : -0.5288697000E+00 ( -0.26443E+00/electron)
2051
HF exchange energy : -0.1647947037E+00 ( -0.82397E-01/electron)
2052
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
2054
kinetic (planewave) : 0.1543833942E+01 ( 0.77192E+00/electron)
2055
V_local (planewave) : -0.3859785203E+01 ( -0.19299E+01/electron)
2056
V_nl (planewave) : 0.0000000000E+00 ( 0.00000E+00/electron)
2057
V_Coul (planewave) : 0.1826088513E+01 ( 0.91304E+00/electron)
2058
V_xc. (planewave) : -0.6810606258E+00 ( -0.34053E+00/electron)
2059
K.S. HFX energy : -0.3295894075E+00 ( -0.16479E+00/electron)
2060
Virial Coefficient : -0.1758451633E+01
2063
-0.1485958E+00 ( -4.044eV)
2064
-0.1351917E+01 ( -36.788eV)
2066
Total PSPW energy : -0.2096571409E+01
2069
=== Spin Contamination ===
2071
<Sexact^2> = 2.00000000000000
2072
<S^2> = 2.00000000000000
2076
== Center of Charge ==
2078
spin up ( 0.0005, 0.0005, 0.0005 )
2079
total ( 0.0005, 0.0005, 0.0005 )
2080
ionic ( 0.0000, 0.0000, 0.0000 )
2081
crystal ( 0.0000, 0.0000, 0.0000 )
2084
== Crystal Dipole ==
2086
mu = ( -0.0009, -0.0009, -0.0009 ) au
2087
|mu| = 0.0016 au, 0.0040 Debye
2090
== Molecular Dipole wrt Center of Mass ==
2092
mu = ( -0.0009, -0.0009, -0.0009 ) au
2093
|mu| = 0.0016 au, 0.0040 Debye
2095
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
2101
prologue : 0.420096E+00
2102
main loop : 0.220795E+02
2103
epilogue : 0.629115E-02
2104
total : 0.225059E+02
2105
cputime/step: 0.581039E+00 ( 38 evalulations, 17 linesearches)
2108
Time spent doing total step percent
2109
total time : 0.225061E+02 0.592266E+00 100.0 %
2110
i/o time : 0.111189E-01 0.292602E-03 0.0 %
2111
FFTs : 0.157171E+02 0.413607E+00 69.8 %
2112
dot products : 0.466569E-01 0.122781E-02 0.2 %
2113
geodesic : 0.343867E+00 0.904912E-02 1.5 %
2114
ffm_dgemm : 0.334819E-01 0.881102E-03 0.1 %
2115
fmf_dgemm : 0.316089E+00 0.831814E-02 1.4 %
2116
m_diagonalize : 0.731222E-03 0.192427E-04 0.0 %
2117
exchange correlation : 0.720968E+01 0.189728E+00 32.0 %
2118
local pseudopotentials : 0.184419E-01 0.485314E-03 0.1 %
2119
non-local pseudopotentials : 0.113440E-02 0.298525E-04 0.0 %
2120
structure factors : 0.186205E-03 0.490013E-05 0.0 %
2121
phase factors : 0.171651E-04 0.451714E-06 0.0 %
2122
masking and packing : 0.114925E+00 0.302435E-02 0.5 %
2123
queue fft : 0.755669E+00 0.198860E-01 3.4 %
2124
queue fft (serial) : 0.589898E+00 0.155236E-01 2.6 %
2125
queue fft (message passing): 0.155249E+00 0.408549E-02 0.7 %
2126
HFX potential : 0.973653E+01 0.256225E+00 43.3 %
2128
>>> JOB COMPLETED AT Thu Mar 7 08:45:37 2013 <<<
2130
Task times cpu: 22.5s wall: 22.5s
2137
****************************************************
2139
* NWPW PSPW Calculation *
2141
* [ (Grassman/Stiefel manifold implementation) ] *
2143
* [ NorthWest Chemistry implementation ] *
2145
* version #5.10 06/12/02 *
2147
* This code was developed by Eric J. Bylaska, *
2148
* and was based upon algorithms and code *
2149
* developed by the group of Prof. John H. Weare *
2151
****************************************************
2152
>>> JOB STARTED AT Thu Mar 7 08:45:37 2013 <<<
2153
================ input data ========================
2155
input psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
2157
number of processors used: 1
2158
processor grid : 1 x 1
2159
parallel mapping :2d hilbert
2160
parallel mapping : balanced
2164
boundary conditions = aperiodic (version4)
2165
electron spin = unrestricted
2166
exchange-correlation = revPBE0 (White and Bird) parameterization
2168
- HFX alpha orbitals: 1 2
2169
- HFX beta orbitals :
2170
- HFX free-space coulomb solver
2171
- HFX scaling parameter (pspw:HFX_parameter) : 0.250E+00
2174
elements involved in the cluster:
2175
1: He valence charge: 2.0000 lmax= 0
2176
comment : Troullier-Martins pseudopotential
2177
pseudpotential type : 0
2178
highest angular component : 0
2179
local potential used : 0
2180
number of non-local projections: 0
2181
aperiodic cutoff radius : 1.000
2190
number of electrons: spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
2191
number of orbitals : spin up= 2 ( 2 per task) down= 0 ( 0 per task) (fourier space)
2194
cell_name: cell_default
2195
lattice: a1=< 20.000 0.000 0.000 >
2196
a2=< 0.000 20.000 0.000 >
2197
a3=< 0.000 0.000 20.000 >
2198
reciprocal: b1=< 0.314 0.000 0.000 >
2199
b2=< 0.000 0.314 0.000 >
2200
b3=< 0.000 0.000 0.314 >
2201
lattice: a= 20.000 b= 20.000 c= 20.000
2202
alpha= 90.000 beta= 90.000 gamma= 90.000
2205
density cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
2206
wavefnc cutoff= 12.633 fft= 32x 32x 32( 8536 waves 8536 per task)
2208
technical parameters:
2209
time step= 5.80 ficticious mass= 400000.0
2210
tolerance=.100E-06 (energy) 0.100E-06 (density)
2211
maximum iterations = 1000 ( 10 inner 100 outer )
2217
== Energy Calculation ==
2220
============ Grassmann lmbfgs iteration ============
2221
>>> ITERATION STARTED AT Thu Mar 7 08:45:37 2013 <<<
2222
iter. Energy DeltaE DeltaRho
2223
------------------------------------------------------
2224
10 -0.2123684470E+01 0.00000E+00 0.00000E+00
2225
*** tolerance ok. iteration terminated
2226
>>> ITERATION ENDED AT Thu Mar 7 08:45:45 2013 <<<
2229
== Summary Of Results ==
2231
number of electrons: spin up= 2.00000 down= 0.00000 (real space)
2233
total energy : -0.2123684470E+01 ( -0.21237E+01/ion)
2234
total orbital energy: -0.1478324760E+01 ( -0.73916E+00/electron)
2235
hartree energy : 0.9130442563E+00 ( 0.45652E+00/electron)
2236
exc-corr energy : -0.5559827616E+00 ( -0.27799E+00/electron)
2237
HF exchange energy : -0.1647947037E+00 ( -0.82397E-01/electron)
2238
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
2240
kinetic (planewave) : 0.1543833942E+01 ( 0.77192E+00/electron)
2241
V_local (planewave) : -0.3859785203E+01 ( -0.19299E+01/electron)
2242
V_nl (planewave) : 0.0000000000E+00 ( 0.00000E+00/electron)
2243
V_Coul (planewave) : 0.1826088513E+01 ( 0.91304E+00/electron)
2244
V_xc. (planewave) : -0.6588726035E+00 ( -0.32944E+00/electron)
2245
K.S. HFX energy : -0.3295894075E+00 ( -0.16479E+00/electron)
2246
Virial Coefficient : -0.1744079607E+01
2249
-0.1611798E+00 ( -4.386eV)
2250
-0.1317145E+01 ( -35.842eV)
2252
Total PSPW energy : -0.2123684470E+01
2255
=== Spin Contamination ===
2257
<Sexact^2> = 2.00000000000000
2258
<S^2> = 2.00000000000000
2262
== Center of Charge ==
2264
spin up ( 0.0005, 0.0005, 0.0005 )
2265
total ( 0.0005, 0.0005, 0.0005 )
2266
ionic ( 0.0000, 0.0000, 0.0000 )
2267
crystal ( 0.0000, 0.0000, 0.0000 )
2270
== Crystal Dipole ==
2272
mu = ( -0.0009, -0.0009, -0.0009 ) au
2273
|mu| = 0.0016 au, 0.0040 Debye
2276
== Molecular Dipole wrt Center of Mass ==
2278
mu = ( -0.0009, -0.0009, -0.0009 ) au
2279
|mu| = 0.0016 au, 0.0040 Debye
2281
output psi filename:/home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.movecs
2287
prologue : 0.419929E+00
2288
main loop : 0.769370E+01
2289
epilogue : 0.633216E-02
2290
total : 0.811996E+01
2291
cputime/step: 0.591823E+00 ( 13 evalulations, 1 linesearches)
2294
Time spent doing total step percent
2295
total time : 0.812021E+01 0.624632E+00 100.0 %
2296
i/o time : 0.110989E-01 0.853759E-03 0.1 %
2297
FFTs : 0.540188E+01 0.415530E+00 66.5 %
2298
dot products : 0.492384E-02 0.378757E-03 0.1 %
2299
geodesic : 0.583048E-01 0.448498E-02 0.7 %
2300
ffm_dgemm : 0.203896E-02 0.156843E-03 0.0 %
2301
fmf_dgemm : 0.554790E-01 0.426762E-02 0.7 %
2302
m_diagonalize : 0.808239E-04 0.621722E-05 0.0 %
2303
exchange correlation : 0.265879E+01 0.204522E+00 32.7 %
2304
local pseudopotentials : 0.181952E-01 0.139963E-02 0.2 %
2305
non-local pseudopotentials : 0.394106E-03 0.303158E-04 0.0 %
2306
structure factors : 0.184774E-03 0.142134E-04 0.0 %
2307
phase factors : 0.169267E-04 0.130206E-05 0.0 %
2308
masking and packing : 0.429739E-01 0.330568E-02 0.5 %
2309
queue fft : 0.258430E+00 0.198792E-01 3.2 %
2310
queue fft (serial) : 0.201826E+00 0.155251E-01 2.5 %
2311
queue fft (message passing): 0.530251E-01 0.407886E-02 0.7 %
2312
HFX potential : 0.333169E+01 0.256284E+00 41.0 %
2314
>>> JOB COMPLETED AT Thu Mar 7 08:45:45 2013 <<<
2316
Task times cpu: 8.1s wall: 8.1s
2317
Summary of allocated global arrays
2318
-----------------------------------
2319
No active global arrays
2323
GA Statistics for process 0
2324
------------------------------
2326
create destroy get put acc scatter gather read&inc
2327
calls: 0 0 0 0 0 0 0 0
2328
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
2329
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
2330
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
2331
Max memory consumed for GA by this process: 0 bytes
2332
MA_summarize_allocated_blocks: starting scan ...
2333
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
2334
MA usage statistics:
2336
allocation statistics:
2339
current number of blocks 0 0
2340
maximum number of blocks 295 20
2341
current total bytes 0 0
2342
maximum total bytes 35802968 9263984
2343
maximum total K-bytes 35803 9264
2344
maximum total M-bytes 36 10
2356
Please cite the following reference when publishing
2357
results obtained with NWChem:
2359
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
2360
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
2361
E. Apra, T.L. Windus, W.A. de Jong
2362
"NWChem: a comprehensive and scalable open-source
2363
solution for large scale molecular simulations"
2364
Comput. Phys. Commun. 181, 1477 (2010)
2365
doi:10.1016/j.cpc.2010.04.018
2367
AUTHORS & CONTRIBUTORS
2368
----------------------
2369
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
2370
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
2371
J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata,
2372
J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison,
2373
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
2374
B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
2375
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
2376
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols,
2377
K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski,
2378
T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening,
2379
M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi,
2380
R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu,
2381
L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor,
2382
G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
2384
Total times cpu: 299.1s wall: 299.5s