1
argument 1 = pspw_md.nw
5
============================== echo of input deck ==============================
11
memory global 12 mb stack 12 mb heap 15 mb
13
geometry units au noautosym
14
Si 0.000000000 2.00000000 0.00000000 mass 28.0
15
C 1.2400000000 0.00000000 0.00000000
16
C -1.2400000000 0.00000000 0.00000000
22
#******* Generate a Pseudopotential for Carbon **********************
24
pseudopotential_filename: C.psp # C.psp is the name of the datafile
27
element: C # label used for the carbon atom
28
charge: 6.0 # nuclear charge of carbon atom
29
mass_number: 12.0 # mass (a.u.) of carbon atom
30
solver_type: pauli # Pauli or Schrodinger op
31
pseudopotential_type: hamann # Hamann and Troullier-Martins options
34
atomic_filling: 1 2 # Ncore and Nvalence states
35
1 s 2.0 # core state 1s^2
36
2 s 2.0 # valence state 2s^2
37
2 p 2.0 # valence state 2p^2
38
cutoff: 3 # number of cutoff values
39
s 0.80 # cutoff value for Vs
40
p 0.85 # cutoff value for Vp
41
d 0.85 # cutoff value for Vd
44
#******* Generate a Pseudopotential for Silicon **********************
46
pseudopotential_filename: Si.psp # Si.psp is the name of the datafile
49
element: Si # label used for the carbon atom
50
charge: 14.0 # nuclear charge of carbon atom
51
mass_number: 28.0 # mass (a.u.) of carbon atom
52
solver_type: pauli # Pauli or Schrodinger op
53
pseudopotential_type: hamann # Hamann and Troullier-Martins options
55
atomic_filling: 3 2 # Ncore and Nvalence states
56
1 s 2.0 # core state 1s^2
57
2 s 2.0 # coren state 2s^2
58
2 p 6.0 # coren state 2p^2
59
3 s 2.0 # valence state 3s^2
60
3 p 2.0 # valence state 3p^2
68
#**** define a simulation cell *****
71
boundry_conditions: periodic
81
#******* Generate a Formmatted pseudopotential for carbon *****
85
formatted_filename: C.vpp
89
task pspw psp_formatter
92
#******* Generate a Formmatted pseudopotential for silicon*****
96
formatted_filename: Si.vpp
99
task pspw psp_formatter
102
#******* Generate a initial wavefunction based on planewaves ****
103
WAVEFUNCTION_INITIALIZER
105
wavefunction_filename: sic2.00.elc
116
task pspw wavefunction_initializer
119
#***** optimize the wavefunctions ********
122
formatted_filename: C.vpp
123
formatted_filename: Si.vpp
124
input_wavefunction_filename: sic2.00.elc
125
output_wavefunction_filename: sic2.00.elc
126
fake_mass: 400000.0d0
129
tolerances: 1.0d-9 1.0d-9 1.0d-4
130
energy_cutoff: 21.0d0
131
wavefunction_cutoff: 21.0d0
135
task pspw steepest_descent
137
#***** Setup conjugate gradient code ****
141
formatted_filename: C.vpp
142
formatted_filename: Si.vpp
143
input_wavefunction_filename: sic2.00.elc
144
output_wavefunction_filename: sic2.00.elc
147
tolerances: 1.0d-12 1.0d-9 1.0d-4
151
task pspw steepest_descent
154
#******* Generate a initial wavefunction based on planewaves ****
156
V_WAVEFUNCTION_INITIALIZER
159
v_wavefunction_filename: sic2.00.velc
163
TASK PSPW v_wavefunction_initializer
168
#***** optimize the wavefunctions and ion positions ********
171
formatted_filename: C.vpp
172
formatted_filename: Si.vpp
173
input_wavefunction_filename: sic2.00.elc
174
output_wavefunction_filename: sic2.01.elc
175
input_v_wavefunction_filename: sic2.00.velc
176
output_v_wavefunction_filename: sic2.01.velc
181
energy_cutoff: 21.0d0
182
wavefunction_cutoff: 21.0d0
183
xyz_filename: sic2.energy.xyz
185
omotion_filename: sic2.energy.omov
188
task pspw Car-Parrinello
191
geometry units au noautosym
192
Si 0.000000000 2.00000000 0.00000000 mass 28.0
193
C 1.2400000000 0.00000000 0.00000000
194
C -1.2400000000 0.00000000 0.00000000
198
#***** optimize the wavefunctions and ion positions ********
201
formatted_filename: C.vpp
202
formatted_filename: Si.vpp
203
input_wavefunction_filename: sic2.00.elc
204
output_wavefunction_filename: sic2.01.elc
205
input_v_wavefunction_filename: sic2.00.velc
206
output_v_wavefunction_filename: sic2.01.velc
211
energy_cutoff: 21.0d0
212
wavefunction_cutoff: 21.0d0
213
xyz_filename: sic2.hoover.xyz
216
omotion_filename: sic2.hoover.omov
219
task pspw Car-Parrinello
222
###########################################
223
######## testing constraints ##############
224
###########################################
226
### fixed atom contraints ###
227
set geometry:actlist 1 3
228
task pspw Car-Parrinello
230
set geometry:actlist 1:3 #release fixed atom constraint
233
### shake contraints ###
234
set nwpw:shake_constraint "1 2 L 2.60000"
235
task pspw Car-Parrinello
237
set nwpw:shake_constraint "1 2 L 3.00000"
238
task pspw Car-Parrinello
240
================================================================================
247
Northwest Computational Chemistry Package (NWChem) 6.0
248
------------------------------------------------------
251
Environmental Molecular Sciences Laboratory
252
Pacific Northwest National Laboratory
255
Copyright (c) 1994-2010
256
Pacific Northwest National Laboratory
257
Battelle Memorial Institute
259
NWChem is an open-source computational chemistry package
260
distributed under the terms of the
261
Educational Community License (ECL) 2.0
262
A copy of the license is included with this distribution
263
in the LICENSE.TXT file
268
This software and its documentation were developed at the
269
EMSL at Pacific Northwest National Laboratory, a multiprogram
270
national laboratory, operated for the U.S. Department of Energy
271
by Battelle under Contract Number DE-AC05-76RL01830. Support
272
for this work was provided by the Department of Energy Office
273
of Biological and Environmental Research, Office of Basic
274
Energy Sciences, and the Office of Advanced Scientific Computing.
281
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
282
date = Tue Oct 26 15:08:25 2010
284
compiled = Tue_Oct_26_14:47:56_2010
285
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
286
nwchem branch = Development
289
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.db
299
heap = 1966081 doubles = 15.0 Mbytes
300
stack = 1572865 doubles = 12.0 Mbytes
301
global = 1572864 doubles = 12.0 Mbytes (distinct from heap & stack)
302
total = 5111810 doubles = 39.0 Mbytes
307
Directory information
308
---------------------
310
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
311
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
328
Geometry "geometry" -> ""
329
-------------------------
331
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
334
---- ---------------- ---------- -------------- -------------- --------------
335
1 Si 14.0000 0.00000000 0.92307692 0.00000000
336
2 C 6.0000 1.24000000 -1.07692308 0.00000000
337
3 C 6.0000 -1.24000000 -1.07692308 0.00000000
346
Effective nuclear repulsion energy (a.u.) 85.9079551361
348
Nuclear Dipole moment (a.u.)
349
----------------------------
351
---------------- ---------------- ----------------
352
0.0000000000 0.0000000000 0.0000000000
359
Units are Angstrom for bonds and degrees for angles
361
Type Name I J K L M Value
362
----------- -------- ----- ----- ----- ----- ----- ----------
363
1 Stretch 1 2 1.24527
364
2 Stretch 1 3 1.24527
365
3 Stretch 2 3 1.31236
366
4 Bend 1 2 3 58.20109
367
5 Bend 1 3 2 58.20109
368
6 Bend 2 1 3 63.59783
375
Si 0.00000000 0.48847131 0.00000000
376
C 0.65617979 -0.56988319 0.00000000
377
C -0.65617979 -0.56988319 0.00000000
379
All electron atom solver
382
Zcharge : 6.000000e+00
386
: restricted calculation
388
------ Solver information ------
391
exchange type : Dirac
393
correlation type : Vosko parameterization
394
Solver iterations: 22
396
------- Grid information -------
397
Zcharge : 6.000000e+00
401
------------------------------------------------------------
402
n l population Eigenvalue Outer Peak
403
1 s 2.00 -9.952135e+00 1.743589e-01
404
2 s 2.00 -5.012954e-01 1.213506e+00
405
2 p 2.00 -1.990710e-01 1.189537e+00
406
------------------------------------------------------------
407
electronic charge = -6.000000e+00
408
electronic core charge = -2.000000e+00
409
total atom charge = -9.370282e-13
411
Total E = -3.744197e+01
413
E_Hartree = 1.763555e+01
416
E_exchange = -4.358252e+00
419
E_correlation = -3.729106e-01
423
Hamann pseudopotential check
425
l rcore rmatch E in E psp norm test slope test
426
0 0.800000 1.978409 -0.501295 -0.501295 1.000000 1.000007
427
1 0.850000 2.175060 -0.199071 -0.199071 1.000000 1.000008
428
2 0.850000 2.121490 -0.199071 -0.199071 1.000000 1.000000
431
PSP solver information
434
Zcharge : 4.000000e+00
436
: restricted calculation
438
------ Solver information ------
441
exchange type : Dirac
443
correlation type : Vosko parameterization
444
----------------------------------------------------------------------------
445
n l population Ecut Rcut Outer Peak
446
1 s 2.00 -5.012954e-01 8.000000e-01 1.225672e+00
447
2 p 2.00 -1.990710e-01 8.500000e-01 1.050089e+00
448
3 d 0.00 -1.990710e-01 8.500000e-01 4.467913e+01
449
----------------------------------------------------------------------------
450
Pseudopotential ion charge = 4.000000
451
Pseudopotential electronic charge= -4.000000
452
Pseudopotential atom charge = -0.000000
454
Total E = -5.339938e+00
456
E_Hartree = 4.359439e+00
459
E_exchange = -1.176866e+00
462
E_correlation = -1.935145e-01
465
Outputing pseudowavefunctions: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.psw.plt
466
Outputing pseudopotentials: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.psp.plt
467
Creating datafile for Kleinman-Bylander input: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.psp
468
+ Appending pseudopotentials: s thru d
469
+ Appending pseudowavefunctions: s thru d
470
Outputing all-electron wavefunctions: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.1s /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.2s /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.2p /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.3d
471
Outputing atom density: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.dns.plt
472
Outputing core density: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.cdns.plt
473
Outputing core density gradient: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.cddns.plt
474
Outputing semicore density: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.sdns.plt
475
Outputing semicore density gradient: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.sddns.plt
476
Outputing all-electron potential(non-screened): /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.pot.plt
477
All electron atom solver
480
Zcharge : 1.400000e+01
484
: restricted calculation
486
------ Solver information ------
489
exchange type : Dirac
491
correlation type : Vosko parameterization
492
Solver iterations: 24
494
------- Grid information -------
495
Zcharge : 1.400000e+01
499
------------------------------------------------------------
500
n l population Eigenvalue Outer Peak
501
1 s 2.00 -6.535740e+01 7.252218e-02
502
2 s 2.00 -5.098976e+00 4.545499e-01
503
2 p 6.00 -3.513807e+00 3.855685e-01
504
3 s 2.00 -3.998215e-01 1.765023e+00
505
3 p 2.00 -1.529635e-01 2.144010e+00
506
------------------------------------------------------------
507
electronic charge = -1.400000e+01
508
electronic core charge = -1.000000e+01
509
total atom charge = 1.243450e-13
511
Total E = -2.888262e+02
513
E_Hartree = 1.320216e+02
516
E_exchange = -1.854621e+01
519
E_correlation = -1.054685e+00
523
Hamann pseudopotential check
525
l rcore rmatch E in E psp norm test slope test
526
0 1.059014 2.710389 -0.399821 -0.399821 1.000000 1.000005
527
1 1.286406 3.460738 -0.152964 -0.152964 1.000000 1.000004
528
2 1.286406 3.211277 -0.152964 -0.152964 1.000000 1.000000
531
PSP solver information
534
Zcharge : 4.000000e+00
536
: restricted calculation
538
------ Solver information ------
541
exchange type : Dirac
543
correlation type : Vosko parameterization
544
----------------------------------------------------------------------------
545
n l population Ecut Rcut Outer Peak
546
1 s 2.00 -3.998215e-01 1.059014e+00 1.773848e+00
547
2 p 2.00 -1.529635e-01 1.286406e+00 2.144010e+00
548
3 d 0.00 -1.529635e-01 1.286406e+00 4.470524e+01
549
----------------------------------------------------------------------------
550
Pseudopotential ion charge = 4.000000
551
Pseudopotential electronic charge= -4.000000
552
Pseudopotential atom charge = 0.000000
554
Total E = -3.749888e+00
556
E_Hartree = 2.936877e+00
559
E_exchange = -8.005235e-01
562
E_correlation = -1.635775e-01
565
Outputing pseudowavefunctions: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.psw.plt
566
Outputing pseudopotentials: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.psp.plt
567
Creating datafile for Kleinman-Bylander input: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.psp
568
+ Appending pseudopotentials: s thru d
569
+ Appending pseudowavefunctions: s thru d
570
Outputing all-electron wavefunctions: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.1s /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.2s /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.2p /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.3s /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.3p /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.3d
571
Outputing atom density: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.dns.plt
572
Outputing core density: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.cdns.plt
573
Outputing core density gradient: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.cddns.plt
574
Outputing semicore density: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.sdns.plt
575
Outputing semicore density gradient: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.sddns.plt
576
Outputing all-electron potential(non-screened): /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.pot.plt
577
==============================================================================
578
internuclear distances
579
------------------------------------------------------------------------------
580
center one | center two | atomic units | a.u.
581
------------------------------------------------------------------------------
582
2 C | 1 Si | 2.35321 | 2.35321
583
3 C | 1 Si | 2.35321 | 2.35321
584
3 C | 2 C | 2.48000 | 2.48000
585
------------------------------------------------------------------------------
586
number of included internuclear distances: 3
587
==============================================================================
591
==============================================================================
593
------------------------------------------------------------------------------
594
center 1 | center 2 | center 3 | degrees
595
------------------------------------------------------------------------------
596
2 C | 1 Si | 3 C | 63.60
597
2 C | 1 Si | 3 C | 63.60
598
3 C | 1 Si | 2 C | 63.60
599
------------------------------------------------------------------------------
600
number of included internuclear angles: 3
601
==============================================================================
605
>>>> PSPW Serial Module - 1d pseudopotential solver <<<<
606
>>> JOB COMPLETED AT Tue Oct 26 15:08:25 2010 <<<
607
>>>> PSPW Serial Module - 1d pseudopotential solver <<<<
608
>>> JOB COMPLETED AT Tue Oct 26 15:08:25 2010 <<<
610
== C.psp expansion coefficients ==
613
C : 0.68658E+00 -0.40340E-02
617
== Si.psp expansion coefficients ==
620
Si : 0.21389E+00 -0.31100E-03
623
>>>> PSPW parallel Module - psp_formatter <<<<
625
Formatting rtdb psp inputblock: kbppa
628
********************************************
630
* KBPPV3 - Pseudopotential Formatter *
632
* version last updated 4/15/99 *
634
* This code was written by Eric J. Bylaska *
635
* and was based upon algorithms and code *
636
* developed by the group of *
637
* Prof. John H. Weare *
638
********************************************
639
>>> JOB STARTED AT Tue Oct 26 15:08:26 2010 <<<
644
charge : 4.00000000000000
645
mass no. : 12.0000000000000
646
highest angular component : 2
647
highest angular component used : 2
648
local potential used : 0
649
cutoffs: 0.800 0.850 0.850
655
unita : 20.000 0.000 0.000
659
>>> JOB COMPLETED AT Tue Oct 26 15:08:26 2010 <<<
661
Task times cpu: 0.4s wall: 0.4s
668
>>>> PSPW parallel Module - psp_formatter <<<<
670
Formatting rtdb psp inputblock: kbppa
673
********************************************
675
* KBPPV3 - Pseudopotential Formatter *
677
* version last updated 4/15/99 *
679
* This code was written by Eric J. Bylaska *
680
* and was based upon algorithms and code *
681
* developed by the group of *
682
* Prof. John H. Weare *
683
********************************************
684
>>> JOB STARTED AT Tue Oct 26 15:08:26 2010 <<<
689
charge : 4.00000000000000
690
mass no. : 12.0000000000000
691
highest angular component : 2
692
highest angular component used : 2
693
local potential used : 0
694
cutoffs: 0.800 0.850 0.850
700
unita : 20.000 0.000 0.000
704
>>> JOB COMPLETED AT Tue Oct 26 15:08:26 2010 <<<
706
Formatting rtdb psp inputblock: kbppb
709
********************************************
711
* KBPPV3 - Pseudopotential Formatter *
713
* version last updated 4/15/99 *
715
* This code was written by Eric J. Bylaska *
716
* and was based upon algorithms and code *
717
* developed by the group of *
718
* Prof. John H. Weare *
719
********************************************
720
>>> JOB STARTED AT Tue Oct 26 15:08:26 2010 <<<
725
charge : 4.00000000000000
726
mass no. : 28.0000000000000
727
highest angular component : 2
728
highest angular component used : 2
729
local potential used : 2
730
cutoffs: 1.059 1.286 1.286
736
unita : 20.000 0.000 0.000
740
>>> JOB COMPLETED AT Tue Oct 26 15:08:27 2010 <<<
742
Task times cpu: 0.8s wall: 0.8s
749
>>>> PSPW Serial Module - wavefunction_initializer <<<<
750
writing <spin= 1,psi= 1> - ( 0 0 0 : 0)
751
writing <spin= 1,psi= 2> - ( 0 1 0 : -1)
752
writing <spin= 1,psi= 3> - ( 1 23 0 : -1)
753
writing <spin= 1,psi= 4> - ( 1 1 1 : -1)
754
writing <spin= 1,psi= 5> - ( 1 23 23 : 1)
755
writing <spin= 1,psi= 6> - ( 0 2 0 : -1)
756
JOB HAS BEEN COMPLETED. CODE= 0
757
>>> JOB COMPLETED AT Tue Oct 26 15:08:27 2010 <<<
759
Task times cpu: 0.0s wall: 0.0s
766
>>>> PSPW Parallel Module - steepest_descent <<<<
767
****************************************************
769
* Car-Parrinello microcluster calculation *
771
* [ steepest descent minimization ] *
773
* [ NorthWest Chemistry implementation ] *
775
* version #5.00 06/01/99 *
777
* This code was developed by Eric J. Bylaska, *
778
* and was based upon algorithms and code *
779
* developed by the group of Prof. John H. Weare *
781
****************************************************
782
>>> JOB STARTED AT Tue Oct 26 15:08:27 2010 <<<
783
================ PSPW input data ===================
785
input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.elc
787
initializing pspw_APC data structure
788
------------------------------------
790
Gc : 2.50000000000000
791
APC gamma: 1 0.600000000000000
792
APC gamma: 2 0.900000000000000
793
APC gamma: 3 1.35000000000000
795
number of processors used: 4
796
processor grid : 4 x 1
797
parallel mapping : hilbert
798
parallel mapping : balanced
802
boundary conditions = periodic (version3)
803
electron spin = restricted
804
exchange-correlation = LDA (Vosko et al) parameterization
806
elements involved in the cluster:
807
1: Si core charge: 4.0 lmax=2
808
highest angular component : 2
809
local potential used : 2
810
number of non-local projections: 4
811
cutoff = 1.059 1.286 1.286
812
2: C core charge: 4.0 lmax=2
813
highest angular component : 2
814
local potential used : 0
815
number of non-local projections: 8
816
cutoff = 0.800 0.850 0.850
823
initial position of ions:
824
1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000
825
2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000
826
3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000
827
G.C. ( 0.00000 -0.41026 0.00000 )
828
C.O.M. ( 0.00000 0.00000 0.00000 )
830
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
831
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
834
lattice: a1=< 20.000 0.000 0.000 >
835
a2=< 0.000 20.000 0.000 >
836
a3=< 0.000 0.000 20.000 >
837
reciprocal: b1=< 0.314 0.000 0.000 >
838
b2=< 0.000 0.314 0.000 >
839
b3=< 0.000 0.000 0.314 >
841
density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
842
wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
843
ewald summation: cut radius= 6.37 and 1
846
technical parameters:
847
translation contrained
848
time step= 51.80 ficticious mass= 400000.0
849
tolerance=.100E-08 (energy) 0.100E-08 (electron) 0.100E-03 (ion)
850
maximum iterations = 100 ( 10 inner 10 outer )
854
================ iteration =========================
855
>>> ITERATION STARTED AT Tue Oct 26 15:08:27 2010 <<<
856
iter. Energy DeltaE DeltaRho
857
------------------------------------------------------
858
10 -0.3625376276E+01 -0.69988E-02 0.93852E-01 0.00000E+00
859
20 -0.1089596999E+02 -0.14036E-01 0.19656E-01 0.00000E+00
860
30 -0.1242327011E+02 -0.29485E-02 0.46417E-02 0.00000E+00
861
40 -0.1286486033E+02 -0.85249E-03 0.20865E-02 0.00000E+00
862
50 -0.1308207257E+02 -0.41933E-03 0.17357E-02 0.00000E+00
863
60 -0.1323363172E+02 -0.29259E-03 0.17732E-02 0.00000E+00
864
70 -0.1335300951E+02 -0.23046E-03 0.15810E-02 0.00000E+00
865
80 -0.1344645806E+02 -0.18040E-03 0.12537E-02 0.00000E+00
866
90 -0.1351717722E+02 -0.13652E-03 0.92810E-03 0.00000E+00
867
100 -0.1356964194E+02 -0.10128E-03 0.66819E-03 0.00000E+00
868
*** arived at the Maximum iiteration. terminated.
869
>>> ITERATION ENDED AT Tue Oct 26 15:08:27 2010 <<<
873
============= summary of results =================
874
final position of ions:
875
1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000
876
2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000
877
3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000
878
G.C. ( 0.00000 -0.41026 0.00000 )
879
C.O.M. ( 0.00000 0.00000 0.00000 )
881
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
884
total energy : -0.1356964194E+02 ( -0.45232E+01/ion)
885
total orbital energy: -0.6046953232E+01 ( -0.10078E+01/electron)
886
hartree energy : 0.1880701527E+02 ( 0.31345E+01/electron)
887
exc-corr energy : -0.4472175356E+01 ( -0.74536E+00/electron)
888
ion-ion energy : 0.9908523769E+01 ( 0.33028E+01/ion)
890
K.S. kinetic energy : 0.8930445135E+01 ( 0.14884E+01/electron)
891
K.S. V_l energy : -0.4635992330E+02 ( -0.77267E+01/electron)
892
K.S. V_nl energy : -0.3835274619E+00 ( -0.63921E-01/electron)
893
K.S. V_Hart energy : 0.3761403054E+02 ( 0.62690E+01/electron)
894
K.S. V_xc energy : -0.5847978151E+01 ( -0.97466E+00/electron)
895
Virial Coefficient : -0.1677116666E+01
898
-0.1508749E+00 ( -4.106eV)
899
-0.3406742E+00 ( -9.270eV)
900
-0.4797043E+00 ( -13.054eV)
901
-0.4935420E+00 ( -13.430eV)
902
-0.5777698E+00 ( -15.722eV)
903
-0.9809115E+00 ( -26.692eV)
905
Total PSPW energy : -0.1356964194E+02
908
=== Spin Contamination ===
910
<Sexact^2> = 0.00000000000000
911
<S^2> = 0.00000000000000
915
== Center of Charge ==
917
spin up ( -0.0442, -0.3871, 0.0217 )
918
spin down ( -0.0442, -0.3871, 0.0217 )
919
total ( -0.0442, -0.3871, 0.0217 )
920
ionic ( 0.0000, -0.4103, 0.0000 )
921
crystal ( 0.0000, 0.0788, 0.0000 )
926
mu = ( 0.5308, 5.5913, -0.2609 ) au
927
|mu| = 5.6225 au, 14.2902 Debye
930
== Molecular Dipole wrt Center of Mass ==
932
mu = ( 0.5308, -0.2774, -0.2609 ) au
933
|mu| = 0.6533 au, 1.6604 Debye
934
library name resolved from: .nwchemrc
935
NWCHEM_NWPW_LIBRARY set to: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/nwpw/libraryps/>
937
Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Si.aorb
938
library name resolved from: .nwchemrc
939
NWCHEM_NWPW_LIBRARY set to: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/nwpw/libraryps/>
941
Generated formatted atomic orbitals, filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/C.aorb
945
*************************************************************
947
** PSPW Mulliken analysis **
949
** Population analysis algorithm devloped by Ryoichi Kawai **
951
** Tue Oct 26 15:08 **
953
*************************************************************
961
Si 0.000000 0.488471 0.000000
962
C 0.656179 -0.569883 0.000000
963
C -0.656179 -0.569883 0.000000
966
=====================================================
967
| POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS |
968
=====================================================
971
== Using pseudoatomic orbital expansion ==
974
------------------------------------------------------------------------------
977
*** ORBITAL= 1*** SPIN=BOTH SUM= 0.51730E+00 E=-0.15087E+00 ( -4.106eV)
981
1 Si 0 0.05356 -0.23143
983
1 Si 1 0.42054 -0.20980 0.60307 0.11327
985
2 C 0 0.01322 -0.11499
987
2 C 1 0.25049 0.03635 -0.43272 -0.24885
989
3 C 0 0.02792 0.16710
991
3 C 1 0.23427 0.35730 0.27212 0.18042
996
1(Si ) 0.4741 2(C ) 0.2637 3(C ) 0.2622
999
== ANGULAR MOMENTUM POPULATIONS ===
1002
0.0947 0.9053 0.0000 0.0000
1005
------------------------------------------------------------------------------
1008
*** ORBITAL= 2*** SPIN=BOTH SUM= 0.89583E+00 E=-0.34067E+00 ( -9.270eV)
1010
NO ATOM L POPULATION
1012
1 Si 0 0.04209 -0.20516
1014
1 Si 1 0.03218 -0.01627 -0.17864 0.00115
1016
2 C 0 0.16712 -0.40880
1018
2 C 1 0.34035 0.40452 -0.41582 -0.06170
1020
3 C 0 0.14213 -0.37700
1022
3 C 1 0.27613 -0.36974 -0.37324 0.01064
1025
=== DISTRIBUTION ===
1027
1(Si ) 0.0743 2(C ) 0.5075 3(C ) 0.4183
1030
== ANGULAR MOMENTUM POPULATIONS ===
1033
0.3513 0.6487 0.0000 0.0000
1036
------------------------------------------------------------------------------
1039
*** ORBITAL= 3*** SPIN=BOTH SUM= 0.16672E+01 E=-0.47970E+00 ( -13.054eV)
1041
NO ATOM L POPULATION
1043
1 Si 0 0.06768 0.26016
1045
1 Si 1 0.23198 0.00891 -0.17081 -0.45025
1047
2 C 0 0.00001 0.00358
1049
2 C 1 0.33130 -0.12385 -0.28538 -0.48427
1051
3 C 0 0.00000 0.00057
1053
3 C 1 0.36903 0.12005 -0.31290 -0.50667
1056
=== DISTRIBUTION ===
1058
1(Si ) 0.2997 2(C ) 0.3313 3(C ) 0.3690
1061
== ANGULAR MOMENTUM POPULATIONS ===
1064
0.0677 0.9323 0.0000 0.0000
1067
------------------------------------------------------------------------------
1070
*** ORBITAL= 4*** SPIN=BOTH SUM= 0.16255E+01 E=-0.49354E+00 ( -13.430eV)
1072
NO ATOM L POPULATION
1074
1 Si 0 0.14372 0.37910
1076
1 Si 1 0.16933 0.00654 -0.25746 0.32094
1078
2 C 0 0.00004 -0.00643
1080
2 C 1 0.32935 -0.15979 -0.42684 0.34874
1082
3 C 0 0.00015 -0.01207
1084
3 C 1 0.35742 0.15145 -0.45810 0.35302
1087
=== DISTRIBUTION ===
1089
1(Si ) 0.3130 2(C ) 0.3294 3(C ) 0.3576
1092
== ANGULAR MOMENTUM POPULATIONS ===
1095
0.1439 0.8561 0.0000 0.0000
1098
------------------------------------------------------------------------------
1101
*** ORBITAL= 5*** SPIN=BOTH SUM= 0.15477E+01 E=-0.57777E+00 ( -15.722eV)
1103
NO ATOM L POPULATION
1105
1 Si 0 0.00034 -0.01841
1107
1 Si 1 0.38673 0.62186 0.00392 0.00155
1109
2 C 0 0.14679 -0.38313
1111
2 C 1 0.15766 0.35584 0.17613 0.00371
1113
3 C 0 0.13800 0.37148
1115
3 C 1 0.17049 0.38149 -0.15796 0.00237
1118
=== DISTRIBUTION ===
1120
1(Si ) 0.3871 2(C ) 0.3044 3(C ) 0.3085
1123
== ANGULAR MOMENTUM POPULATIONS ===
1126
0.2851 0.7149 0.0000 0.0000
1129
------------------------------------------------------------------------------
1132
*** ORBITAL= 6*** SPIN=BOTH SUM= 0.25461E+01 E=-0.98091E+00 ( -26.692eV)
1134
NO ATOM L POPULATION
1136
1 Si 0 0.18083 -0.42524
1138
1 Si 1 0.12635 -0.00590 -0.35541 -0.00094
1140
2 C 0 0.22671 -0.47614
1142
2 C 1 0.11685 -0.32394 0.10911 0.00207
1144
3 C 0 0.23685 -0.48667
1146
3 C 1 0.11241 0.31641 0.11089 0.00097
1149
=== DISTRIBUTION ===
1151
1(Si ) 0.3072 2(C ) 0.3436 3(C ) 0.3493
1154
== ANGULAR MOMENTUM POPULATIONS ===
1157
0.6444 0.3556 0.0000 0.0000
1160
========================================
1161
| POPULATION ANALYSIS ON EACH ATOM |
1162
========================================
1165
NO ATOM SPIN TOTAL s p d f
1166
1 Si UP 1.85532 0.48822 1.36710
1167
1 Si DOWN 1.85532 0.48822 1.36710
1168
2 C UP 2.07989 0.55389 1.52599
1169
2 C DOWN 2.07989 0.55389 1.52599
1170
3 C UP 2.06479 0.54504 1.51975
1171
3 C DOWN 2.06479 0.54504 1.51975
1175
=== TOTAL ANGULAR MOMENTUM POPULATION ===
1178
UP 26.45% 73.55% 0.00% 0.00%
1179
UP 26.45% 73.55% 0.00% 0.00%
1180
TOTAL 26.45% 73.55% 0.00% 0.00%
1182
*************************************************************
1184
** PSPW Atomic Point Charge (APC) Analysis **
1186
** Point charge analysis based on paper by P.E. Blochl **
1187
** (J. Chem. Phys. vol 103, page 7422, 1995) **
1189
*************************************************************
1191
pspw_APC data structure
1192
-----------------------
1194
Gc : 2.50000000000000
1195
APC gamma: 1 0.600000000000000
1196
APC gamma: 2 0.900000000000000
1197
APC gamma: 3 1.35000000000000
1199
charge analysis on each atom
1200
----------------------------
1202
no atom Qelc Qion Qtotal
1203
-- ---- ------- ------- -------
1204
1 Si -3.454 4.000 0.546
1205
2 C -4.174 4.000 -0.174
1206
3 C -4.372 4.000 -0.372
1207
Total Q -12.000 12.000 0.000
1210
gaussian coefficients of model density
1211
--------------------------------------
1213
no atom g=0.000 g=0.600 g=0.900 g=1.350
1214
-- ---- ------- ------- ------- -------
1215
1 Si 4.000 -10.503 20.793 -13.744
1216
2 C 4.000 -4.260 7.155 -7.069
1217
3 C 4.000 -6.879 12.237 -9.730
1219
output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.elc
1223
prologue : 0.207674980163574
1224
main loop : 0.646337985992432
1225
epilogue : 1.04060506820679
1226
total : 1.89461803436279
1227
cputime/step: 6.463379859924317E-003
1231
Time spent doing total step
1232
FFTs : 0.458657E-01 0.458657E-03
1233
dot products : 0.720774E-01 0.720774E-03
1234
geodesic : 0.147178E-01 0.147178E-03
1235
ffm_dgemm : 0.315984E-01 0.315984E-03
1236
fmf_dgemm : 0.290375E-01 0.290375E-03
1237
m_diagonalize : 0.460148E-04 0.460148E-06
1238
- m_tredq : 0.000000E+00 0.000000E+00
1239
- m_getdiags : 0.000000E+00 0.000000E+00
1240
- m_tqliq : 0.000000E+00 0.000000E+00
1241
- m_eigsrt : 0.000000E+00 0.000000E+00
1242
exchange correlation : 0.122019E+00 0.122019E-02
1243
local pseudopotentials : 0.821204E-02 0.821204E-04
1244
non-local pseudopotentials : 0.120918E+00 0.120918E-02
1245
hartree potentials : 0.812966E-03 0.812966E-05
1246
ion-ion interaction : 0.121951E-02 0.121951E-04
1247
structure factors : 0.127372E-01 0.127372E-03
1248
phase factors : 0.648499E-03 0.648499E-05
1249
masking and packing : 0.378369E-01 0.378369E-03
1250
queue fft : 0.225366E+00 0.225366E-02
1251
queue fft (serial) : 0.135410E+00 0.135410E-02
1252
queue fft (message passing): 0.834166E-01 0.834166E-03
1253
HFX potential : 0.000000E+00 0.000000E+00
1254
qmmm LJ : 0.000000E+00 0.000000E+00
1255
qmmm residual Q : 0.000000E+00 0.000000E+00
1256
>>> JOB COMPLETED AT Tue Oct 26 15:08:28 2010 <<<
1258
Task times cpu: 1.9s wall: 1.9s
1265
****************************************************
1267
* NWPW PSPW Calculation *
1269
* [ (Grassman/Stiefel manifold implementation) ] *
1271
* [ NorthWest Chemistry implementation ] *
1273
* version #5.10 06/12/02 *
1275
* This code was developed by Eric J. Bylaska, *
1276
* and was based upon algorithms and code *
1277
* developed by the group of Prof. John H. Weare *
1279
****************************************************
1280
>>> JOB STARTED AT Tue Oct 26 15:08:28 2010 <<<
1281
================ input data ========================
1283
input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.elc
1285
initializing pspw_APC data structure
1286
------------------------------------
1288
Gc : 2.50000000000000
1289
APC gamma: 1 0.600000000000000
1290
APC gamma: 2 0.900000000000000
1291
APC gamma: 3 1.35000000000000
1293
number of processors used: 4
1294
processor grid : 4 x 1
1295
parallel mapping : hilbert
1296
parallel mapping : balanced
1299
boundary conditions = periodic (version3)
1300
electron spin = restricted
1301
exchange-correlation = LDA (Vosko et al) parameterization
1303
elements involved in the cluster:
1304
1: Si core charge: 4.0000 lmax= 2
1305
comment : Hamann pseudopotential
1306
pseudpotential type : 0
1307
highest angular component : 2
1308
local potential used : 2
1309
number of non-local projections: 4
1310
cutoff = 1.059 1.286 1.286
1312
2: C core charge: 4.0000 lmax= 2
1313
comment : Hamann pseudopotential
1314
pseudpotential type : 0
1315
highest angular component : 2
1316
local potential used : 0
1317
number of non-local projections: 8
1318
cutoff = 0.800 0.850 0.850
1326
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
1327
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
1331
lattice: a1=< 20.000 0.000 0.000 >
1332
a2=< 0.000 20.000 0.000 >
1333
a3=< 0.000 0.000 20.000 >
1334
reciprocal: b1=< 0.314 0.000 0.000 >
1335
b2=< 0.000 0.314 0.000 >
1336
b3=< 0.000 0.000 0.314 >
1337
lattice: a= 20.000 b= 20.000 c= 20.000
1338
alpha= 90.000 beta= 90.000 gamma= 90.000
1341
density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
1342
wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
1343
ewald summation: cut radius= 6.37 and 1
1344
madelung= 1.76011888
1346
technical parameters:
1347
time step= 5.80 ficticious mass= 400000.0
1348
tolerance=.100E-11 (energy) 0.100E-08 (density)
1349
maximum iterations = 2500 ( 25 inner 100 outer )
1355
== Energy Calculation ==
1358
====== Grassmann conjugate gradient iteration ======
1359
>>> ITERATION STARTED AT Tue Oct 26 15:08:29 2010 <<<
1360
iter. Energy DeltaE DeltaRho
1361
------------------------------------------------------
1362
25 -0.1374159877E+02 -0.46056E-04 0.26388E-05
1363
50 -0.1374175929E+02 -0.47411E-06 0.43474E-07
1364
75 -0.1374176139E+02 -0.86923E-08 0.68911E-09
1365
100 -0.1374176143E+02 -0.16549E-09 0.13033E-10
1366
125 -0.1374176143E+02 -0.41389E-11 0.30362E-12
1367
150 -0.1374176143E+02 -0.95568E-12 0.45860E-13
1368
*** tolerance ok. iteration terminated
1369
>>> ITERATION ENDED AT Tue Oct 26 15:08:33 2010 <<<
1372
== Summary Of Results ==
1374
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
1376
total energy : -0.1374176143E+02 ( -0.45806E+01/ion)
1377
total orbital energy: -0.5436114750E+01 ( -0.90602E+00/electron)
1378
hartree energy : 0.1962419409E+02 ( 0.32707E+01/electron)
1379
exc-corr energy : -0.4584145066E+01 ( -0.76402E+00/electron)
1380
ion-ion energy : 0.9908523769E+01 ( 0.33028E+01/ion)
1382
kinetic (planewave) : 0.8992200529E+01 ( 0.14987E+01/electron)
1383
V_local (planewave) : -0.4733131494E+02 ( -0.78886E+01/electron)
1384
V_nl (planewave) : -0.3512198193E+00 ( -0.58537E-01/electron)
1385
V_Coul (planewave) : 0.3924838819E+02 ( 0.65414E+01/electron)
1386
V_xc. (planewave) : -0.5994168709E+01 ( -0.99903E+00/electron)
1387
Virial Coefficient : -0.1604536646E+01
1390
-0.1534737E+00 ( -4.176eV)
1391
-0.3010816E+00 ( -8.193eV)
1392
-0.4088121E+00 ( -11.124eV)
1393
-0.4248177E+00 ( -11.560eV)
1394
-0.5104152E+00 ( -13.889eV)
1395
-0.9194570E+00 ( -25.020eV)
1397
Total PSPW energy : -0.1374176143E+02
1400
=== Spin Contamination ===
1402
<Sexact^2> = 0.00000000000000
1403
<S^2> = 0.00000000000000
1407
== Center of Charge ==
1409
spin up ( -0.0186, -0.3644, 0.0000 )
1410
spin down ( -0.0186, -0.3644, 0.0000 )
1411
total ( -0.0186, -0.3644, 0.0000 )
1412
ionic ( 0.0000, -0.4103, 0.0000 )
1413
crystal ( 0.0000, 0.0788, 0.0000 )
1416
== Crystal Dipole ==
1418
mu = ( 0.2231, 5.3188, 0.0000 ) au
1419
|mu| = 5.3235 au, 13.5302 Debye
1422
== Molecular Dipole wrt Center of Mass ==
1424
mu = ( 0.2231, -0.5499, 0.0000 ) au
1425
|mu| = 0.5934 au, 1.5083 Debye
1429
*************************************************************
1431
** PSPW Mulliken analysis **
1433
** Population analysis algorithm devloped by Ryoichi Kawai **
1435
** Tue Oct 26 15:08 **
1437
*************************************************************
1445
Si 0.000000 0.488471 0.000000
1446
C 0.656179 -0.569883 0.000000
1447
C -0.656179 -0.569883 0.000000
1450
=====================================================
1451
| POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS |
1452
=====================================================
1455
== Using pseudoatomic orbital expansion ==
1458
------------------------------------------------------------------------------
1461
*** ORBITAL= 1*** SPIN=BOTH SUM= 0.71206E+00 E=-0.15347E+00 ( -4.176eV)
1463
NO ATOM L POPULATION
1465
1 Si 0 0.21965 0.46867
1467
1 Si 1 0.50156 0.08471 -0.70312 0.00000
1469
2 C 0 0.00098 0.03130
1471
2 C 1 0.13375 0.20169 0.30508 0.00000
1473
3 C 0 0.00608 -0.07795
1475
3 C 1 0.13799 -0.37024 -0.03013 0.00000
1478
=== DISTRIBUTION ===
1480
1(Si ) 0.7212 2(C ) 0.1347 3(C ) 0.1441
1483
== ANGULAR MOMENTUM POPULATIONS ===
1486
0.2267 0.7733 0.0000 0.0000
1489
------------------------------------------------------------------------------
1492
*** ORBITAL= 2*** SPIN=BOTH SUM= 0.86538E+00 E=-0.30108E+00 ( -8.193eV)
1494
NO ATOM L POPULATION
1496
1 Si 0 0.05958 -0.24410
1498
1 Si 1 0.02123 -0.00926 -0.14541 0.00000
1500
2 C 0 0.15240 -0.39039
1502
2 C 1 0.29800 0.42673 -0.34045 0.00000
1504
3 C 0 0.16324 -0.40402
1506
3 C 1 0.30555 -0.43803 -0.33716 0.00000
1509
=== DISTRIBUTION ===
1511
1(Si ) 0.0808 2(C ) 0.4504 3(C ) 0.4688
1514
== ANGULAR MOMENTUM POPULATIONS ===
1517
0.3752 0.6248 0.0000 0.0000
1520
------------------------------------------------------------------------------
1523
*** ORBITAL= 3*** SPIN=BOTH SUM= 0.16130E+01 E=-0.40881E+00 ( -11.124eV)
1525
NO ATOM L POPULATION
1527
1 Si 0 0.19503 -0.44162
1529
1 Si 1 0.07560 0.01111 0.27474 0.00000
1531
2 C 0 0.00002 0.00499
1533
2 C 1 0.36474 0.19235 0.57248 0.00000
1535
3 C 0 0.00035 0.01875
1537
3 C 1 0.36426 -0.17654 0.57714 0.00000
1540
=== DISTRIBUTION ===
1542
1(Si ) 0.2706 2(C ) 0.3648 3(C ) 0.3646
1545
== ANGULAR MOMENTUM POPULATIONS ===
1548
0.1954 0.8046 0.0000 0.0000
1551
------------------------------------------------------------------------------
1554
*** ORBITAL= 4*** SPIN=BOTH SUM= 0.17466E+01 E=-0.42482E+00 ( -11.560eV)
1556
NO ATOM L POPULATION
1558
1 Si 0 0.00000 0.00000
1560
1 Si 1 0.28308 0.00000 0.00000 0.53205
1562
2 C 0 0.00000 0.00000
1564
2 C 1 0.35581 0.00000 0.00000 0.59650
1566
3 C 0 0.00000 0.00000
1568
3 C 1 0.36111 0.00000 0.00000 0.60092
1571
=== DISTRIBUTION ===
1573
1(Si ) 0.2831 2(C ) 0.3558 3(C ) 0.3611
1576
== ANGULAR MOMENTUM POPULATIONS ===
1579
0.0000 1.0000 0.0000 0.0000
1582
------------------------------------------------------------------------------
1585
*** ORBITAL= 5*** SPIN=BOTH SUM= 0.15678E+01 E=-0.51042E+00 ( -13.889eV)
1587
NO ATOM L POPULATION
1589
1 Si 0 0.00002 0.00389
1591
1 Si 1 0.37714 -0.61407 0.00751 0.00000
1593
2 C 0 0.15400 0.39243
1595
2 C 1 0.15910 -0.37431 -0.13783 0.00000
1597
3 C 0 0.13806 -0.37157
1599
3 C 1 0.17168 -0.38257 0.15913 0.00000
1602
=== DISTRIBUTION ===
1604
1(Si ) 0.3772 2(C ) 0.3131 3(C ) 0.3097
1607
== ANGULAR MOMENTUM POPULATIONS ===
1610
0.2921 0.7079 0.0000 0.0000
1613
------------------------------------------------------------------------------
1616
*** ORBITAL= 6*** SPIN=BOTH SUM= 0.25446E+01 E=-0.91946E+00 ( -25.020eV)
1618
NO ATOM L POPULATION
1620
1 Si 0 0.17377 -0.41686
1622
1 Si 1 0.13202 -0.00427 -0.36331 0.00000
1624
2 C 0 0.23039 -0.47999
1626
2 C 1 0.11449 -0.32434 0.09640 0.00000
1628
3 C 0 0.23629 -0.48610
1630
3 C 1 0.11304 0.32088 0.10037 0.00000
1633
=== DISTRIBUTION ===
1635
1(Si ) 0.3058 2(C ) 0.3449 3(C ) 0.3493
1638
== ANGULAR MOMENTUM POPULATIONS ===
1641
0.6405 0.3595 0.0000 0.0000
1644
========================================
1645
| POPULATION ANALYSIS ON EACH ATOM |
1646
========================================
1649
NO ATOM SPIN TOTAL s p d f
1650
1 Si UP 2.03868 0.64805 1.39063
1651
1 Si DOWN 2.03868 0.64805 1.39063
1652
2 C UP 1.96368 0.53779 1.42589
1653
2 C DOWN 1.96368 0.53779 1.42589
1654
3 C UP 1.99764 0.54402 1.45362
1655
3 C DOWN 1.99764 0.54402 1.45362
1659
=== TOTAL ANGULAR MOMENTUM POPULATION ===
1662
UP 28.83% 71.17% 0.00% 0.00%
1663
UP 28.83% 71.17% 0.00% 0.00%
1664
TOTAL 28.83% 71.17% 0.00% 0.00%
1666
*************************************************************
1668
** PSPW Atomic Point Charge (APC) Analysis **
1670
** Point charge analysis based on paper by P.E. Blochl **
1671
** (J. Chem. Phys. vol 103, page 7422, 1995) **
1673
*************************************************************
1675
pspw_APC data structure
1676
-----------------------
1678
Gc : 2.50000000000000
1679
APC gamma: 1 0.600000000000000
1680
APC gamma: 2 0.900000000000000
1681
APC gamma: 3 1.35000000000000
1683
charge analysis on each atom
1684
----------------------------
1686
no atom Qelc Qion Qtotal
1687
-- ---- ------- ------- -------
1688
1 Si -4.000 4.000 0.000
1689
2 C -3.931 4.000 0.069
1690
3 C -4.070 4.000 -0.070
1691
Total Q -12.000 12.000 0.000
1694
gaussian coefficients of model density
1695
--------------------------------------
1697
no atom g=0.000 g=0.600 g=0.900 g=1.350
1698
-- ---- ------- ------- ------- -------
1699
1 Si 4.000 -10.187 21.035 -14.847
1700
2 C 4.000 -2.673 4.273 -5.530
1701
3 C 4.000 -3.749 6.479 -6.800
1704
=== Electric Field at Atoms ===
1706
1 Si Atomic Electric Field =( -0.00093 -0.00699 0.00000 )
1707
(ion) =( 0.00000 1.21935 0.00000 )
1708
(electronic) =( -0.00093 -1.22633 0.00000 )
1709
2 C Atomic Electric Field =( 0.01213 0.02226 0.00000 )
1710
(ion) =( 1.02305 -0.60967 0.00000 )
1711
(electronic) =( -1.01092 0.63193 0.00000 )
1712
3 C Atomic Electric Field =( -0.06560 -0.00170 0.00000 )
1713
(ion) =( -1.02305 -0.60967 0.00000 )
1714
(electronic) =( 0.95745 0.60797 0.00000 )
1716
output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.elc
1722
prologue : 0.196169E+00
1723
main loop : 0.437436E+01
1724
epilogue : 0.259578E-01
1725
total : 0.459649E+01
1726
cputime/step: 0.738912E-02 ( 592 evalulations, 135 linesearches)
1729
Time spent doing total step
1730
FFTs : 0.264312E+00 0.446472E-03
1731
dot products : 0.401969E+00 0.679002E-03
1732
geodesic : 0.859920E+00 0.145257E-02
1733
ffm_dgemm : 0.384699E-01 0.649829E-04
1734
fmf_dgemm : 0.703706E+00 0.118869E-02
1735
m_diagonalize : 0.564661E-02 0.953820E-05
1736
- m_tredq : 0.000000E+00 0.000000E+00
1737
- m_getdiags : 0.000000E+00 0.000000E+00
1738
- m_tqliq : 0.000000E+00 0.000000E+00
1739
- m_eigsrt : 0.000000E+00 0.000000E+00
1740
exchange correlation : 0.746213E+00 0.126049E-02
1741
local pseudopotentials : 0.860691E-04 0.145387E-06
1742
non-local pseudopotentials : 0.672160E+00 0.113541E-02
1743
hartree potentials : 0.194857E-01 0.329151E-04
1744
ion-ion interaction : 0.970602E-03 0.163953E-05
1745
structure factors : 0.215161E-01 0.363447E-04
1746
phase factors : 0.278940E-04 0.471182E-07
1747
masking and packing : 0.210517E+00 0.355603E-03
1748
queue fft : 0.134818E+01 0.227733E-02
1749
queue fft (serial) : 0.805533E+00 0.136070E-02
1750
queue fft (message passing): 0.501863E+00 0.847742E-03
1751
HFX potential : 0.000000E+00 0.000000E+00
1752
qmmm LJ : 0.000000E+00 0.000000E+00
1753
qmmm residual Q : 0.000000E+00 0.000000E+00
1755
>>> JOB COMPLETED AT Tue Oct 26 15:08:33 2010 <<<
1757
Task times cpu: 4.5s wall: 4.6s
1764
>>>> PSPW Parallel Module - steepest_descent <<<<
1765
****************************************************
1767
* Car-Parrinello microcluster calculation *
1769
* [ steepest descent minimization ] *
1771
* [ NorthWest Chemistry implementation ] *
1773
* version #5.00 06/01/99 *
1775
* This code was developed by Eric J. Bylaska, *
1776
* and was based upon algorithms and code *
1777
* developed by the group of Prof. John H. Weare *
1779
****************************************************
1780
>>> JOB STARTED AT Tue Oct 26 15:08:33 2010 <<<
1781
================ PSPW input data ===================
1783
input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.elc
1785
initializing pspw_APC data structure
1786
------------------------------------
1788
Gc : 2.50000000000000
1789
APC gamma: 1 0.600000000000000
1790
APC gamma: 2 0.900000000000000
1791
APC gamma: 3 1.35000000000000
1793
number of processors used: 4
1794
processor grid : 4 x 1
1795
parallel mapping : hilbert
1796
parallel mapping : balanced
1800
boundary conditions = periodic (version3)
1801
electron spin = restricted
1802
exchange-correlation = LDA (Vosko et al) parameterization
1804
elements involved in the cluster:
1805
1: Si core charge: 4.0 lmax=2
1806
highest angular component : 2
1807
local potential used : 2
1808
number of non-local projections: 4
1809
cutoff = 1.059 1.286 1.286
1810
2: C core charge: 4.0 lmax=2
1811
highest angular component : 2
1812
local potential used : 0
1813
number of non-local projections: 8
1814
cutoff = 0.800 0.850 0.850
1821
initial position of ions:
1822
1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000
1823
2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000
1824
3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000
1825
G.C. ( 0.00000 -0.41026 0.00000 )
1826
C.O.M. ( 0.00000 0.00000 0.00000 )
1828
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
1829
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
1832
lattice: a1=< 20.000 0.000 0.000 >
1833
a2=< 0.000 20.000 0.000 >
1834
a3=< 0.000 0.000 20.000 >
1835
reciprocal: b1=< 0.314 0.000 0.000 >
1836
b2=< 0.000 0.314 0.000 >
1837
b3=< 0.000 0.000 0.314 >
1839
density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
1840
wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
1841
ewald summation: cut radius= 6.37 and 1
1842
madelung= 1.76011888
1844
technical parameters:
1845
translation contrained
1846
time step= 51.80 ficticious mass= 400000.0
1847
tolerance=.100E-08 (energy) 0.100E-08 (electron) 0.100E-03 (ion)
1848
maximum iterations = 100 ( 10 inner 10 outer )
1852
================ iteration =========================
1853
>>> ITERATION STARTED AT Tue Oct 26 15:08:33 2010 <<<
1854
iter. Energy DeltaE DeltaRho
1855
------------------------------------------------------
1856
10 -0.1374176143E+02 -0.26528E-01 0.84885E-14 0.00000E+00
1857
20 -0.1374176143E+02 -0.74072E-15 0.66311E-14 0.00000E+00
1858
*** tolerance ok. iteration terminated.
1859
>>> ITERATION ENDED AT Tue Oct 26 15:08:33 2010 <<<
1863
============= summary of results =================
1864
final position of ions:
1865
1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000
1866
2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000
1867
3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000
1868
G.C. ( 0.00000 -0.41026 0.00000 )
1869
C.O.M. ( 0.00000 0.00000 0.00000 )
1871
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
1874
total energy : -0.1374176143E+02 ( -0.45806E+01/ion)
1875
total orbital energy: -0.5436114924E+01 ( -0.90602E+00/electron)
1876
hartree energy : 0.1962419391E+02 ( 0.32707E+01/electron)
1877
exc-corr energy : -0.4584145039E+01 ( -0.76402E+00/electron)
1878
ion-ion energy : 0.9908523769E+01 ( 0.33028E+01/ion)
1880
K.S. kinetic energy : 0.8992200465E+01 ( 0.14987E+01/electron)
1881
K.S. V_l energy : -0.4733131472E+02 ( -0.78886E+01/electron)
1882
K.S. V_nl energy : -0.3512198213E+00 ( -0.58537E-01/electron)
1883
K.S. V_Hart energy : 0.3924838782E+02 ( 0.65414E+01/electron)
1884
K.S. V_xc energy : -0.5994168674E+01 ( -0.99903E+00/electron)
1885
Virial Coefficient : -0.1604536670E+01
1888
-0.1534737E+00 ( -4.176eV)
1889
-0.3010817E+00 ( -8.193eV)
1890
-0.4088121E+00 ( -11.124eV)
1891
-0.4248177E+00 ( -11.560eV)
1892
-0.5104152E+00 ( -13.889eV)
1893
-0.9194570E+00 ( -25.020eV)
1895
Total PSPW energy : -0.1374176143E+02
1898
=== Spin Contamination ===
1900
<Sexact^2> = 0.00000000000000
1901
<S^2> = 0.00000000000000
1905
== Center of Charge ==
1907
spin up ( -0.0186, -0.3644, 0.0000 )
1908
spin down ( -0.0186, -0.3644, 0.0000 )
1909
total ( -0.0186, -0.3644, 0.0000 )
1910
ionic ( 0.0000, -0.4103, 0.0000 )
1911
crystal ( 0.0000, 0.0788, 0.0000 )
1914
== Crystal Dipole ==
1916
mu = ( 0.2231, 5.3188, 0.0000 ) au
1917
|mu| = 5.3235 au, 13.5302 Debye
1920
== Molecular Dipole wrt Center of Mass ==
1922
mu = ( 0.2231, -0.5499, 0.0000 ) au
1923
|mu| = 0.5934 au, 1.5083 Debye
1927
*************************************************************
1929
** PSPW Mulliken analysis **
1931
** Population analysis algorithm devloped by Ryoichi Kawai **
1933
** Tue Oct 26 15:08 **
1935
*************************************************************
1943
Si 0.000000 0.488471 0.000000
1944
C 0.656179 -0.569883 0.000000
1945
C -0.656179 -0.569883 0.000000
1948
=====================================================
1949
| POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS |
1950
=====================================================
1953
== Using pseudoatomic orbital expansion ==
1956
------------------------------------------------------------------------------
1959
*** ORBITAL= 1*** SPIN=BOTH SUM= 0.71206E+00 E=-0.15347E+00 ( -4.176eV)
1961
NO ATOM L POPULATION
1963
1 Si 0 0.21965 0.46867
1965
1 Si 1 0.50156 0.08471 -0.70312 0.00000
1967
2 C 0 0.00098 0.03130
1969
2 C 1 0.13375 0.20169 0.30507 0.00000
1971
3 C 0 0.00608 -0.07795
1973
3 C 1 0.13799 -0.37024 -0.03013 0.00000
1976
=== DISTRIBUTION ===
1978
1(Si ) 0.7212 2(C ) 0.1347 3(C ) 0.1441
1981
== ANGULAR MOMENTUM POPULATIONS ===
1984
0.2267 0.7733 0.0000 0.0000
1987
------------------------------------------------------------------------------
1990
*** ORBITAL= 2*** SPIN=BOTH SUM= 0.86538E+00 E=-0.30108E+00 ( -8.193eV)
1992
NO ATOM L POPULATION
1994
1 Si 0 0.05958 -0.24410
1996
1 Si 1 0.02123 -0.00926 -0.14541 0.00000
1998
2 C 0 0.15240 -0.39039
2000
2 C 1 0.29800 0.42673 -0.34045 0.00000
2002
3 C 0 0.16324 -0.40402
2004
3 C 1 0.30555 -0.43803 -0.33716 0.00000
2007
=== DISTRIBUTION ===
2009
1(Si ) 0.0808 2(C ) 0.4504 3(C ) 0.4688
2012
== ANGULAR MOMENTUM POPULATIONS ===
2015
0.3752 0.6248 0.0000 0.0000
2018
------------------------------------------------------------------------------
2021
*** ORBITAL= 3*** SPIN=BOTH SUM= 0.16130E+01 E=-0.40881E+00 ( -11.124eV)
2023
NO ATOM L POPULATION
2025
1 Si 0 0.19503 0.44162
2027
1 Si 1 0.07560 -0.01111 -0.27474 0.00000
2029
2 C 0 0.00002 -0.00499
2031
2 C 1 0.36474 -0.19235 -0.57248 0.00000
2033
3 C 0 0.00035 -0.01875
2035
3 C 1 0.36426 0.17654 -0.57714 0.00000
2038
=== DISTRIBUTION ===
2040
1(Si ) 0.2706 2(C ) 0.3648 3(C ) 0.3646
2043
== ANGULAR MOMENTUM POPULATIONS ===
2046
0.1954 0.8046 0.0000 0.0000
2049
------------------------------------------------------------------------------
2052
*** ORBITAL= 4*** SPIN=BOTH SUM= 0.17466E+01 E=-0.42482E+00 ( -11.560eV)
2054
NO ATOM L POPULATION
2056
1 Si 0 0.00000 0.00000
2058
1 Si 1 0.28308 0.00000 0.00000 0.53205
2060
2 C 0 0.00000 0.00000
2062
2 C 1 0.35581 0.00000 0.00000 0.59650
2064
3 C 0 0.00000 0.00000
2066
3 C 1 0.36111 0.00000 0.00000 0.60092
2069
=== DISTRIBUTION ===
2071
1(Si ) 0.2831 2(C ) 0.3558 3(C ) 0.3611
2074
== ANGULAR MOMENTUM POPULATIONS ===
2077
0.0000 1.0000 0.0000 0.0000
2080
------------------------------------------------------------------------------
2083
*** ORBITAL= 5*** SPIN=BOTH SUM= 0.15678E+01 E=-0.51042E+00 ( -13.889eV)
2085
NO ATOM L POPULATION
2087
1 Si 0 0.00002 -0.00389
2089
1 Si 1 0.37714 0.61407 -0.00751 0.00000
2091
2 C 0 0.15400 -0.39243
2093
2 C 1 0.15910 0.37431 0.13783 0.00000
2095
3 C 0 0.13806 0.37157
2097
3 C 1 0.17168 0.38257 -0.15913 0.00000
2100
=== DISTRIBUTION ===
2102
1(Si ) 0.3772 2(C ) 0.3131 3(C ) 0.3097
2105
== ANGULAR MOMENTUM POPULATIONS ===
2108
0.2921 0.7079 0.0000 0.0000
2111
------------------------------------------------------------------------------
2114
*** ORBITAL= 6*** SPIN=BOTH SUM= 0.25446E+01 E=-0.91946E+00 ( -25.020eV)
2116
NO ATOM L POPULATION
2118
1 Si 0 0.17377 -0.41686
2120
1 Si 1 0.13202 -0.00427 -0.36331 0.00000
2122
2 C 0 0.23039 -0.47999
2124
2 C 1 0.11449 -0.32434 0.09640 0.00000
2126
3 C 0 0.23629 -0.48610
2128
3 C 1 0.11304 0.32088 0.10037 0.00000
2131
=== DISTRIBUTION ===
2133
1(Si ) 0.3058 2(C ) 0.3449 3(C ) 0.3493
2136
== ANGULAR MOMENTUM POPULATIONS ===
2139
0.6405 0.3595 0.0000 0.0000
2142
========================================
2143
| POPULATION ANALYSIS ON EACH ATOM |
2144
========================================
2147
NO ATOM SPIN TOTAL s p d f
2148
1 Si UP 2.03868 0.64805 1.39063
2149
1 Si DOWN 2.03868 0.64805 1.39063
2150
2 C UP 1.96368 0.53779 1.42589
2151
2 C DOWN 1.96368 0.53779 1.42589
2152
3 C UP 1.99764 0.54402 1.45362
2153
3 C DOWN 1.99764 0.54402 1.45362
2157
=== TOTAL ANGULAR MOMENTUM POPULATION ===
2160
UP 28.83% 71.17% 0.00% 0.00%
2161
UP 28.83% 71.17% 0.00% 0.00%
2162
TOTAL 28.83% 71.17% 0.00% 0.00%
2164
*************************************************************
2166
** PSPW Atomic Point Charge (APC) Analysis **
2168
** Point charge analysis based on paper by P.E. Blochl **
2169
** (J. Chem. Phys. vol 103, page 7422, 1995) **
2171
*************************************************************
2173
pspw_APC data structure
2174
-----------------------
2176
Gc : 2.50000000000000
2177
APC gamma: 1 0.600000000000000
2178
APC gamma: 2 0.900000000000000
2179
APC gamma: 3 1.35000000000000
2181
charge analysis on each atom
2182
----------------------------
2184
no atom Qelc Qion Qtotal
2185
-- ---- ------- ------- -------
2186
1 Si -4.000 4.000 0.000
2187
2 C -3.931 4.000 0.069
2188
3 C -4.070 4.000 -0.070
2189
Total Q -12.000 12.000 0.000
2192
gaussian coefficients of model density
2193
--------------------------------------
2195
no atom g=0.000 g=0.600 g=0.900 g=1.350
2196
-- ---- ------- ------- ------- -------
2197
1 Si 4.000 -10.187 21.035 -14.847
2198
2 C 4.000 -2.673 4.273 -5.530
2199
3 C 4.000 -3.749 6.479 -6.800
2201
output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.elc
2205
prologue : 0.205297946929932
2206
main loop : 0.129551172256470
2207
epilogue : 4.244899749755859E-002
2208
total : 0.377298116683960
2209
cputime/step: 6.477558612823486E-003
2213
Time spent doing total step
2214
FFTs : 0.912903E-02 0.456452E-03
2215
dot products : 0.143063E-01 0.715314E-03
2216
geodesic : 0.297213E-02 0.148606E-03
2217
ffm_dgemm : 0.639822E-02 0.319911E-03
2218
fmf_dgemm : 0.592470E-02 0.296235E-03
2219
m_diagonalize : 0.369549E-04 0.184774E-05
2220
- m_tredq : 0.000000E+00 0.000000E+00
2221
- m_getdiags : 0.000000E+00 0.000000E+00
2222
- m_tqliq : 0.000000E+00 0.000000E+00
2223
- m_eigsrt : 0.000000E+00 0.000000E+00
2224
exchange correlation : 0.249674E-01 0.124837E-02
2225
local pseudopotentials : 0.165867E-02 0.829333E-04
2226
non-local pseudopotentials : 0.236702E-01 0.118351E-02
2227
hartree potentials : 0.195737E-03 0.978683E-05
2228
ion-ion interaction : 0.244856E-03 0.122428E-04
2229
structure factors : 0.865338E-02 0.432669E-03
2230
phase factors : 0.141382E-03 0.706911E-05
2231
masking and packing : 0.121828E-01 0.609140E-03
2232
queue fft : 0.457065E-01 0.228532E-02
2233
queue fft (serial) : 0.270735E-01 0.135368E-02
2234
queue fft (message passing): 0.173268E-01 0.866338E-03
2235
HFX potential : 0.000000E+00 0.000000E+00
2236
qmmm LJ : 0.000000E+00 0.000000E+00
2237
qmmm residual Q : 0.000000E+00 0.000000E+00
2238
>>> JOB COMPLETED AT Tue Oct 26 15:08:33 2010 <<<
2240
Task times cpu: 0.4s wall: 0.4s
2247
>>>> PSPW Serial Module - v_wavefunction_initializer <<<<
2248
JOB HAS BEEN COMPLETED. CODE= 0
2249
>>> JOB COMPLETED AT Tue Oct 26 15:08:33 2010 <<<
2251
Task times cpu: 0.0s wall: 0.0s
2258
>>>> PSPW Parallel Module - Car-Parrinello <<<<
2259
****************************************************
2261
* Car-Parrinello microcluster calculation *
2263
* [ extended Lagrangian molecular ] *
2264
* [ dynamics simulation ] *
2266
* [ NorthWest Chemistry implementation ] *
2268
* version #5.00 06/01/99 *
2270
* This code was developed by Eric J. Bylaska, *
2271
* and was based upon algorithms and code *
2272
* developed by the group of Prof. John H. Weare *
2274
****************************************************
2275
>>> JOB STARTED AT Tue Oct 26 15:08:33 2010 <<<
2276
================ input data ========================
2278
input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.elc
2280
input vpsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.velc
2282
number of processors used: 4
2283
processor grid : 4 x 1
2284
parallel mapping : hilbert
2285
parallel mapping : balanced
2288
boundary conditions = periodic (version3)
2289
electron spin = restricted
2290
exchange-correlation = LDA (Vosko et al) parameterization
2292
elements involved in the cluster:
2293
1: Si core charge: 4.0 lmax=2
2294
highest angular component : 2
2295
local potential used : 2
2296
number of non-local projections: 4
2297
cutoff = 1.059 1.286 1.286
2298
2: C core charge: 4.0 lmax=2
2299
highest angular component : 2
2300
local potential used : 0
2301
number of non-local projections: 8
2302
cutoff = 0.800 0.850 0.850
2309
initial position of ions:
2310
1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000
2311
2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000
2312
3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000
2313
G.C. ( 0.00000 -0.41026 0.00000 )
2314
C.O.M. ( 0.00000 0.00000 0.00000 )
2316
initial velocity of ions:
2317
1 Si ( 0.00000 0.00000 0.00000 )
2318
2 C ( 0.00000 0.00000 0.00000 )
2319
3 C ( 0.00000 0.00000 0.00000 )
2320
G.C. ( 0.00000 0.00000 0.00000 )
2321
C.O.M. ( 0.00000 0.00000 0.00000 )
2323
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
2324
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
2327
lattice: a1=< 20.000 0.000 0.000 >
2328
a2=< 0.000 20.000 0.000 >
2329
a3=< 0.000 0.000 20.000 >
2330
reciprocal: b1=< 0.314 0.000 0.000 >
2331
b2=< 0.000 0.314 0.000 >
2332
b3=< 0.000 0.000 0.314 >
2334
density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
2335
wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
2336
ewald summation: cut radius= 6.37 and 1
2337
madelung= 1.76011888
2339
technical parameters:
2340
translation contrained
2341
time step= 5.00 ficticious mass= 500.0
2342
cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion)
2343
maximum iterations = 100 ( 10 inner 10 outer )
2344
initial kinetic energy: 0.00000E+00 (psi) 0.00000E+00 (ion)
2345
0.00000E+00 (c.o.m.)
2346
after scaling: 0.00000E+00 (psi) 0.00000E+00 (ion)
2347
increased energy: 0.00000E+00 (psi) 0.00000E+00 (ion)
2349
Constant Energy Simulation
2352
Mulliken Analysis Output Generated
2356
============ Car-Parrinello iteration ==============
2357
>>> ITERATION STARTED AT Tue Oct 26 15:08:34 2010 <<<
2358
iter. KE+Energy Energy KE_psi KE_ion Temperature
2359
------------------------------------------------------------------------------------
2360
10 -0.1374191809E+02 -0.1389893378E+02 0.77571E-02 0.14926E+00 11836.45
2361
20 -0.1374204448E+02 -0.1418187921E+02 0.26694E-01 0.41314E+00 35699.88
2362
30 -0.1374202421E+02 -0.1438054366E+02 0.36308E-01 0.60221E+00 59976.32
2363
40 -0.1374199326E+02 -0.1447257446E+02 0.40623E-01 0.68996E+00 79086.87
2364
50 -0.1374196641E+02 -0.1448791856E+02 0.39781E-01 0.70617E+00 92640.00
2365
60 -0.1374193554E+02 -0.1446032147E+02 0.37786E-01 0.68060E+00 101394.00
2366
70 -0.1374192680E+02 -0.1442389115E+02 0.33158E-01 0.64881E+00 106770.34
2367
80 -0.1374193156E+02 -0.1438958545E+02 0.28967E-01 0.61869E+00 110019.28
2368
90 -0.1374192740E+02 -0.1435456726E+02 0.25265E-01 0.58737E+00 111848.12
2369
100 -0.1374192309E+02 -0.1432394662E+02 0.25336E-01 0.55669E+00 112656.87
2370
*** arived at the Maximum iteration. terminated.
2371
>>> ITERATION ENDED AT Tue Oct 26 15:08:34 2010 <<<
2374
Elapsed time of simulation was 12.094 fs
2378
============= summary of results =================
2380
final position of ions:
2381
1 Si ( 0.02120 2.36583 0.00000 ) - atomic mass= 28.000
2382
2 C ( 1.84596 -2.66433 0.00000 ) - atomic mass= 12.000
2383
3 C ( -1.89542 -2.85595 0.00000 ) - atomic mass= 12.000
2384
G.C. ( -0.00942 -1.05148 0.00000 )
2385
C.O.M. ( 0.00000 0.00000 0.00000 )
2387
final velocity of ions:
2388
1 Si ( 0.00008 0.00316 0.00000 )
2389
2 C ( 0.00026 -0.00345 0.00000 )
2390
3 C ( -0.00044 -0.00392 0.00000 )
2391
G.C. ( -0.00003 -0.00140 0.00000 )
2392
C.O.M. ( 0.00000 0.00000 0.00000 )
2394
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
2396
total energy : -0.1432394662E+02 ( -0.47746E+01/ion)
2397
total orbital energy: -0.4010495169E+01 ( -0.66842E+00/electron)
2398
hartree energy : 0.1169202174E+02 ( 0.19487E+01/electron)
2399
exc-corr energy : -0.3700616020E+01 ( -0.61677E+00/electron)
2400
ion-ion energy : 0.2478124472E+00 ( 0.82604E-01/ion)
2402
Kinetic energy (elc) : 0.2533555677E-01 ( 0.42226E-02/elc)
2403
Kinetic energy (ion) : 0.5566879753E+00 ( 0.18556E+00/ion)
2405
final kinetic energy: 0.25336E-01 (psi) 0.55669E+00 (ion)
2406
0.83123E-28 (c.o.m.)
2407
Temperature : 0.4 K (elc)
2408
Temperature : 112656.9 K (ion)
2411
Vaverage Eaverage : -0.1433741616E+02 -0.1374195908E+02
2412
Vvariance Evariance: 0.2850181192E-01 0.1908944114E-08
2413
Cv - f*kb/(2*nion) : 0.2363832084E-06
2416
-0.1764203E+00 ( -4.801eV)
2417
-0.1891919E+00 ( -5.148eV)
2418
-0.2067887E+00 ( -5.627eV)
2419
-0.4160456E+00 ( -11.321eV)
2420
-0.4436907E+00 ( -12.074eV)
2421
-0.5731104E+00 ( -15.595eV)
2423
Total PSPW energy : -0.1432394662E+02
2426
=== Spin Contamination ===
2428
<Sexact^2> = 0.00000000000000
2429
<S^2> = 0.00000000000000
2433
== Center of Charge ==
2435
spin up ( 0.0016, -1.1610, 0.0000 )
2436
spin down ( 0.0016, -1.1610, 0.0000 )
2437
total ( 0.0016, -1.1610, 0.0000 )
2438
ionic ( -0.0094, -1.0515, 0.0000 )
2439
crystal ( -0.0302, -0.0319, 0.0000 )
2442
== Crystal Dipole ==
2444
mu = ( -0.3811, 13.5490, 0.0000 ) au
2445
|mu| = 13.5543 au, 34.4497 Debye
2448
== Molecular Dipole wrt Center of Mass ==
2450
mu = ( -0.1318, 1.3145, 0.0000 ) au
2451
|mu| = 1.3211 au, 3.3576 Debye
2453
output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.01.elc
2455
output vpsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.01.velc
2457
===== Calculating pair distribution function ====
2462
delr: 1.000000000000000E-002
2463
volume: 8000.00000000000
2465
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
2466
g(r) filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/PAIR_DISTRIBUTION
2469
===== Calculating radial distribution functions ====
2476
delr: 1.000000000000000E-002
2477
volume: 8000.00000000000
2478
a1: 20.000 0.000 0.000
2479
a2: 0.000 20.000 0.000
2480
a3: 0.000 0.000 20.000
2482
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
2484
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiSi.gr
2485
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiSi.hist
2487
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC.gr
2488
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC.hist
2490
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CSi.gr
2491
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CSi.hist
2493
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CC.gr
2494
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CC.hist
2497
===== Calculating velocity auto correlation ====
2502
volume: 8000.00000000000
2503
time interval (au) : 50.0000000000000
2504
Max time (au) : 450.000000000000
2505
frequency interval (cm-1): 2759.76477774143
2506
Max frequency (cm-1) : 13798.8238887072
2507
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
2508
<v*v> filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/VEL_CORRELATION
2509
s(k) filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/POWER_SPECTRUM
2514
prologue : 0.209090949104858
2515
main loop : 0.884179114295410
2516
epilogue : 7.808995246887207E-002
2517
total : 1.17136001586914
2518
cputime/step: 8.841791142954102E-003
2522
Time spent doing total step
2523
FFTs : 0.456168E-01 0.456168E-03
2524
dot products : 0.119659E+00 0.119659E-02
2525
geodesic : 0.398206E-02 0.398206E-04
2526
ffm_dgemm : 0.318892E-01 0.318892E-03
2527
fmf_dgemm : 0.302019E-01 0.302019E-03
2528
m_diagonalize : 0.348091E-04 0.348091E-06
2529
- m_tredq : 0.000000E+00 0.000000E+00
2530
- m_getdiags : 0.000000E+00 0.000000E+00
2531
- m_tqliq : 0.000000E+00 0.000000E+00
2532
- m_eigsrt : 0.000000E+00 0.000000E+00
2533
exchange correlation : 0.126633E+00 0.126633E-02
2534
local pseudopotentials : 0.145602E-01 0.145602E-03
2535
non-local pseudopotentials : 0.203306E+00 0.203306E-02
2536
hartree potentials : 0.904285E-03 0.904285E-05
2537
ion-ion interaction : 0.238726E-01 0.238726E-03
2538
structure factors : 0.747486E-01 0.747486E-03
2539
phase factors : 0.514507E-03 0.514507E-05
2540
masking and packing : 0.608932E-01 0.608932E-03
2541
queue fft : 0.233551E+00 0.233551E-02
2542
queue fft (serial) : 0.137219E+00 0.137219E-02
2543
queue fft (message passing): 0.893424E-01 0.893424E-03
2544
HFX potential : 0.000000E+00 0.000000E+00
2545
qmmm LJ : 0.000000E+00 0.000000E+00
2546
qmmm residual Q : 0.000000E+00 0.000000E+00
2547
>>> JOB COMPLETED AT Tue Oct 26 15:08:35 2010 <<<
2549
Task times cpu: 1.1s wall: 1.2s
2562
Geometry "geometry" -> " "
2563
---------------------------------
2565
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
2567
No. Tag Charge X Y Z
2568
---- ---------------- ---------- -------------- -------------- --------------
2569
1 Si 14.0000 0.00000000 0.92307692 0.00000000
2570
2 C 6.0000 1.24000000 -1.07692308 0.00000000
2571
3 C 6.0000 -1.24000000 -1.07692308 0.00000000
2580
Effective nuclear repulsion energy (a.u.) 85.9079551361
2582
Nuclear Dipole moment (a.u.)
2583
----------------------------
2585
---------------- ---------------- ----------------
2586
0.0000000000 0.0000000000 0.0000000000
2593
Units are Angstrom for bonds and degrees for angles
2595
Type Name I J K L M Value
2596
----------- -------- ----- ----- ----- ----- ----- ----------
2597
1 Stretch 1 2 1.24527
2598
2 Stretch 1 3 1.24527
2599
3 Stretch 2 3 1.31236
2600
4 Bend 1 2 3 58.20109
2601
5 Bend 1 3 2 58.20109
2602
6 Bend 2 1 3 63.59783
2609
Si 0.00000000 0.48847131 0.00000000
2610
C 0.65617979 -0.56988319 0.00000000
2611
C -0.65617979 -0.56988319 0.00000000
2613
==============================================================================
2614
internuclear distances
2615
------------------------------------------------------------------------------
2616
center one | center two | atomic units | a.u.
2617
------------------------------------------------------------------------------
2618
2 C | 1 Si | 2.35321 | 2.35321
2619
3 C | 1 Si | 2.35321 | 2.35321
2620
3 C | 2 C | 2.48000 | 2.48000
2621
------------------------------------------------------------------------------
2622
number of included internuclear distances: 3
2623
==============================================================================
2627
==============================================================================
2629
------------------------------------------------------------------------------
2630
center 1 | center 2 | center 3 | degrees
2631
------------------------------------------------------------------------------
2632
2 C | 1 Si | 3 C | 63.60
2633
2 C | 1 Si | 3 C | 63.60
2634
3 C | 1 Si | 2 C | 63.60
2635
------------------------------------------------------------------------------
2636
number of included internuclear angles: 3
2637
==============================================================================
2641
>>>> PSPW Parallel Module - Car-Parrinello <<<<
2642
****************************************************
2644
* Car-Parrinello microcluster calculation *
2646
* [ extended Lagrangian molecular ] *
2647
* [ dynamics simulation ] *
2649
* [ NorthWest Chemistry implementation ] *
2651
* version #5.00 06/01/99 *
2653
* This code was developed by Eric J. Bylaska, *
2654
* and was based upon algorithms and code *
2655
* developed by the group of Prof. John H. Weare *
2657
****************************************************
2658
>>> JOB STARTED AT Tue Oct 26 15:08:35 2010 <<<
2659
================ input data ========================
2661
input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.elc
2663
input vpsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.velc
2665
number of processors used: 4
2666
processor grid : 4 x 1
2667
parallel mapping : hilbert
2668
parallel mapping : balanced
2671
boundary conditions = periodic (version3)
2672
electron spin = restricted
2673
exchange-correlation = LDA (Vosko et al) parameterization
2675
elements involved in the cluster:
2676
1: Si core charge: 4.0 lmax=2
2677
highest angular component : 2
2678
local potential used : 2
2679
number of non-local projections: 4
2680
cutoff = 1.059 1.286 1.286
2681
2: C core charge: 4.0 lmax=2
2682
highest angular component : 2
2683
local potential used : 0
2684
number of non-local projections: 8
2685
cutoff = 0.800 0.850 0.850
2692
initial position of ions:
2693
1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000
2694
2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000
2695
3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000
2696
G.C. ( 0.00000 -0.41026 0.00000 )
2697
C.O.M. ( 0.00000 0.00000 0.00000 )
2699
initial velocity of ions:
2700
1 Si ( 0.00000 0.00000 0.00000 )
2701
2 C ( 0.00000 0.00000 0.00000 )
2702
3 C ( 0.00000 0.00000 0.00000 )
2703
G.C. ( 0.00000 0.00000 0.00000 )
2704
C.O.M. ( 0.00000 0.00000 0.00000 )
2706
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
2707
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
2710
lattice: a1=< 20.000 0.000 0.000 >
2711
a2=< 0.000 20.000 0.000 >
2712
a3=< 0.000 0.000 20.000 >
2713
reciprocal: b1=< 0.314 0.000 0.000 >
2714
b2=< 0.000 0.314 0.000 >
2715
b3=< 0.000 0.000 0.314 >
2717
density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
2718
wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
2719
ewald summation: cut radius= 6.37 and 1
2720
madelung= 1.76011888
2722
technical parameters:
2723
translation contrained
2724
time step= 5.00 ficticious mass= 500.0
2725
cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion)
2726
maximum iterations = 100 ( 10 inner 10 outer )
2727
initial kinetic energy: 0.00000E+00 (psi) 0.00000E+00 (ion)
2728
0.00000E+00 (c.o.m.)
2729
after scaling: 0.00000E+00 (psi) 0.00000E+00 (ion)
2730
increased energy: 0.00000E+00 (psi) 0.00000E+00 (ion)
2732
Nose-Hoover Simulation - Thermostat Parameters:
2733
link = 1 Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03
2734
link = 1 Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02
2737
Mulliken Analysis Output Generated
2741
============ Car-Parrinello iteration ==============
2742
>>> ITERATION STARTED AT Tue Oct 26 15:08:35 2010 <<<
2743
iter. KE+Energy Energy KE_psi KE_ion Temperature
2744
------------------------------------------------------------------------------------
2745
10 -0.1374035461E+02 -0.1379255747E+02 0.64944E-03 0.16747E-02 862.43
2746
20 -0.1374044630E+02 -0.1382354419E+02 0.45633E-03 0.13098E-02 596.60
2747
30 -0.1374044070E+02 -0.1385181838E+02 0.50998E-03 0.13518E-02 495.61
2748
40 -0.1374045178E+02 -0.1387876544E+02 0.52029E-03 0.13039E-02 442.20
2749
50 -0.1374044295E+02 -0.1390457754E+02 0.57014E-03 0.13132E-02 409.82
2750
60 -0.1374044982E+02 -0.1392947445E+02 0.56681E-03 0.13033E-02 387.59
2751
70 -0.1374045323E+02 -0.1395352736E+02 0.48541E-03 0.13165E-02 371.92
2752
80 -0.1374044865E+02 -0.1397659398E+02 0.56164E-03 0.13230E-02 360.32
2753
90 -0.1374044840E+02 -0.1399889172E+02 0.55153E-03 0.13157E-02 351.27
2754
100 -0.1374045403E+02 -0.1402039871E+02 0.52052E-03 0.13241E-02 343.98
2755
*** arived at the Maximum iteration. terminated.
2756
>>> ITERATION ENDED AT Tue Oct 26 15:08:36 2010 <<<
2759
Elapsed time of simulation was 12.094 fs
2763
============= summary of results =================
2765
final position of ions:
2766
1 Si ( 0.00041 1.00001 0.00000 ) - atomic mass= 28.000
2767
2 C ( 1.28844 -1.16336 0.00000 ) - atomic mass= 12.000
2768
3 C ( -1.28940 -1.16999 0.00000 ) - atomic mass= 12.000
2769
G.C. ( -0.00018 -0.44445 0.00000 )
2770
C.O.M. ( 0.00000 0.00000 0.00000 )
2772
final velocity of ions:
2773
1 Si ( 0.00000 0.00014 0.00000 )
2774
2 C ( 0.00008 -0.00016 0.00000 )
2775
3 C ( -0.00009 -0.00018 0.00000 )
2776
G.C. ( 0.00000 -0.00006 0.00000 )
2777
C.O.M. ( 0.00000 0.00000 0.00000 )
2779
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
2781
total energy : -0.1402039871E+02 ( -0.46735E+01/ion)
2782
total orbital energy: -0.5304537233E+01 ( -0.88409E+00/electron)
2783
hartree energy : 0.1885919264E+02 ( 0.31432E+01/electron)
2784
exc-corr energy : -0.4477462730E+01 ( -0.74624E+00/electron)
2785
ion-ion energy : 0.8767262216E+01 ( 0.29224E+01/ion)
2787
Kinetic energy (elc) : 0.5205189559E-03 ( 0.86753E-04/elc)
2788
Kinetic energy (ion) : 0.1324084484E-02 ( 0.44136E-03/ion)
2789
thermostat energy (elc) : -0.3050787149E-03 ( -0.50846E-04/elc)
2790
thermostat energy (ion) : 0.2784051587E+00 ( 0.92802E-01/ion)
2792
final kinetic energy: 0.52052E-03 (psi) 0.13241E-02 (ion)
2793
0.42216E-29 (c.o.m.)
2794
Temperature : 0.0 K (elc)
2795
Temperature : 344.0 K (ion)
2798
Vaverage Eaverage : -0.1412521554E+02 -0.6955561061E+01
2799
Vvariance Evariance: 0.6189824938E-01 0.4838245275E+02
2800
Cv - f*kb/(2*nion) : 0.5506494304E-01
2803
-0.1602921E+00 ( -4.362eV)
2804
-0.2952790E+00 ( -8.035eV)
2805
-0.3945562E+00 ( -10.737eV)
2806
-0.3994723E+00 ( -10.870eV)
2807
-0.5050913E+00 ( -13.744eV)
2808
-0.8975778E+00 ( -24.425eV)
2810
Total PSPW energy : -0.1402039871E+02
2813
=== Spin Contamination ===
2815
<Sexact^2> = 0.00000000000000
2816
<S^2> = 0.00000000000000
2820
== Center of Charge ==
2822
spin up ( -0.0155, -0.4000, 0.0000 )
2823
spin down ( -0.0155, -0.4000, 0.0000 )
2824
total ( -0.0155, -0.4000, 0.0000 )
2825
ionic ( -0.0002, -0.4444, 0.0000 )
2826
crystal ( 0.0086, 0.1287, 0.0000 )
2829
== Crystal Dipole ==
2831
mu = ( 0.2897, 6.3442, 0.0000 ) au
2832
|mu| = 6.3508 au, 16.1413 Debye
2835
== Molecular Dipole wrt Center of Mass ==
2837
mu = ( 0.1843, -0.5336, 0.0000 ) au
2838
|mu| = 0.5645 au, 1.4348 Debye
2840
output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.01.elc
2842
output vpsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.01.velc
2844
===== Calculating pair distribution function ====
2849
delr: 1.000000000000000E-002
2850
volume: 8000.00000000000
2852
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
2853
g(r) filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/PAIR_DISTRIBUTION
2856
===== Calculating radial distribution functions ====
2863
delr: 1.000000000000000E-002
2864
volume: 8000.00000000000
2865
a1: 20.000 0.000 0.000
2866
a2: 0.000 20.000 0.000
2867
a3: 0.000 0.000 20.000
2869
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
2871
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiSi.gr
2872
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiSi.hist
2874
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC.gr
2875
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC.hist
2877
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CSi.gr
2878
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CSi.hist
2880
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CC.gr
2881
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CC.hist
2884
===== Calculating velocity auto correlation ====
2889
volume: 8000.00000000000
2890
time interval (au) : 50.0000000000000
2891
Max time (au) : 950.000000000000
2892
frequency interval (cm-1): 1379.88238887072
2893
Max frequency (cm-1) : 13798.8238887072
2894
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
2895
<v*v> filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/VEL_CORRELATION
2896
s(k) filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/POWER_SPECTRUM
2901
prologue : 0.209208966301514
2902
main loop : 0.895559071494507
2903
epilogue : 7.978701591491699E-002
2904
total : 1.18455505371094
2905
cputime/step: 8.955590714945068E-003
2909
Time spent doing total step
2910
FFTs : 0.453774E-01 0.453774E-03
2911
dot products : 0.125483E+00 0.125483E-02
2912
geodesic : 0.411487E-02 0.411487E-04
2913
ffm_dgemm : 0.316837E-01 0.316837E-03
2914
fmf_dgemm : 0.302546E-01 0.302546E-03
2915
m_diagonalize : 0.360012E-04 0.360012E-06
2916
- m_tredq : 0.000000E+00 0.000000E+00
2917
- m_getdiags : 0.000000E+00 0.000000E+00
2918
- m_tqliq : 0.000000E+00 0.000000E+00
2919
- m_eigsrt : 0.000000E+00 0.000000E+00
2920
exchange correlation : 0.126824E+00 0.126824E-02
2921
local pseudopotentials : 0.151872E-01 0.151872E-03
2922
non-local pseudopotentials : 0.208984E+00 0.208984E-02
2923
hartree potentials : 0.922400E-03 0.922400E-05
2924
ion-ion interaction : 0.249903E-01 0.249903E-03
2925
structure factors : 0.749682E-01 0.749682E-03
2926
phase factors : 0.508547E-03 0.508547E-05
2927
masking and packing : 0.605690E-01 0.605690E-03
2928
queue fft : 0.230566E+00 0.230566E-02
2929
queue fft (serial) : 0.138407E+00 0.138407E-02
2930
queue fft (message passing): 0.854203E-01 0.854203E-03
2931
HFX potential : 0.000000E+00 0.000000E+00
2932
qmmm LJ : 0.000000E+00 0.000000E+00
2933
qmmm residual Q : 0.000000E+00 0.000000E+00
2934
>>> JOB COMPLETED AT Tue Oct 26 15:08:36 2010 <<<
2936
Task times cpu: 1.2s wall: 1.2s
2943
>>>> PSPW Parallel Module - Car-Parrinello <<<<
2944
****************************************************
2946
* Car-Parrinello microcluster calculation *
2948
* [ extended Lagrangian molecular ] *
2949
* [ dynamics simulation ] *
2951
* [ NorthWest Chemistry implementation ] *
2953
* version #5.00 06/01/99 *
2955
* This code was developed by Eric J. Bylaska, *
2956
* and was based upon algorithms and code *
2957
* developed by the group of Prof. John H. Weare *
2959
****************************************************
2960
>>> JOB STARTED AT Tue Oct 26 15:08:36 2010 <<<
2961
================ input data ========================
2963
input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.elc
2965
input vpsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.velc
2967
Fixed ion positions: 2
2970
number of processors used: 4
2971
processor grid : 4 x 1
2972
parallel mapping : hilbert
2973
parallel mapping : balanced
2976
boundary conditions = periodic (version3)
2977
electron spin = restricted
2978
exchange-correlation = LDA (Vosko et al) parameterization
2980
elements involved in the cluster:
2981
1: Si core charge: 4.0 lmax=2
2982
highest angular component : 2
2983
local potential used : 2
2984
number of non-local projections: 4
2985
cutoff = 1.059 1.286 1.286
2986
2: C core charge: 4.0 lmax=2
2987
highest angular component : 2
2988
local potential used : 0
2989
number of non-local projections: 8
2990
cutoff = 0.800 0.850 0.850
2997
initial position of ions:
2998
1 Si ( 0.00041 1.00001 0.00000 ) - atomic mass= 28.000
2999
2 C ( 1.28844 -1.16336 0.00000 ) - atomic mass= 12.000 - fixed
3000
3 C ( -1.28940 -1.16999 0.00000 ) - atomic mass= 12.000
3001
G.C. ( -0.00018 -0.44445 0.00000 )
3002
C.O.M. ( 0.00000 0.00000 0.00000 )
3004
initial velocity of ions:
3005
1 Si ( 0.00002 0.00011 0.00000 )
3006
2 C ( 0.00000 0.00000 0.00000 )
3007
3 C ( -0.00007 -0.00021 0.00000 )
3008
G.C. ( -0.00002 -0.00004 0.00000 )
3009
C.O.M. ( 0.00000 0.00001 0.00000 )
3011
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
3012
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
3015
lattice: a1=< 20.000 0.000 0.000 >
3016
a2=< 0.000 20.000 0.000 >
3017
a3=< 0.000 0.000 20.000 >
3018
reciprocal: b1=< 0.314 0.000 0.000 >
3019
b2=< 0.000 0.314 0.000 >
3020
b3=< 0.000 0.000 0.314 >
3022
density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
3023
wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
3024
ewald summation: cut radius= 6.37 and 1
3025
madelung= 1.76011888
3027
technical parameters:
3028
translation contrained
3029
time step= 5.00 ficticious mass= 500.0
3030
cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion)
3031
maximum iterations = 100 ( 10 inner 10 outer )
3032
initial kinetic energy: 0.00000E+00 (psi) 0.95436E-03 (ion)
3033
0.85321E-04 (c.o.m.)
3034
after scaling: 0.00000E+00 (psi) 0.84935E-03 (ion)
3035
increased energy: 0.00000E+00 (psi) -0.10501E-03 (ion)
3037
Nose-Hoover Simulation - Thermostat Parameters:
3038
link = 1 Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03
3039
link = 1 Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02
3042
Mulliken Analysis Output Generated
3046
============ Car-Parrinello iteration ==============
3047
>>> ITERATION STARTED AT Tue Oct 26 15:08:36 2010 <<<
3048
iter. KE+Energy Energy KE_psi KE_ion Temperature
3049
------------------------------------------------------------------------------------
3050
10 -0.1365324988E+02 -0.1400909069E+02 0.44664E-03 0.81465E-03 111.22
3051
20 -0.1365422168E+02 -0.1403487686E+02 0.26723E-03 0.14885E-02 185.21
3052
30 -0.1365530267E+02 -0.1405687574E+02 0.21368E-03 0.14295E-02 224.77
3053
40 -0.1365642422E+02 -0.1407637383E+02 0.19500E-03 0.14180E-02 242.87
3054
50 -0.1365754908E+02 -0.1409441287E+02 0.19535E-03 0.14168E-02 253.75
3055
60 -0.1365865601E+02 -0.1411138339E+02 0.21040E-03 0.14185E-02 261.07
3056
70 -0.1365972823E+02 -0.1412746514E+02 0.24362E-03 0.14215E-02 266.41
3057
80 -0.1366075277E+02 -0.1414273247E+02 0.30986E-03 0.14228E-02 270.49
3058
90 -0.1366171910E+02 -0.1415718964E+02 0.42755E-03 0.14156E-02 273.62
3059
100 -0.1366262593E+02 -0.1417073561E+02 0.48952E-03 0.13940E-02 275.80
3060
*** arived at the Maximum iteration. terminated.
3061
>>> ITERATION ENDED AT Tue Oct 26 15:08:37 2010 <<<
3064
Elapsed time of simulation was 12.094 fs
3068
============= summary of results =================
3070
final position of ions:
3071
1 Si ( 0.01104 1.06502 0.00000 ) - atomic mass= 28.000
3072
2 C ( 1.29350 -1.18108 0.00000 ) - atomic mass= 12.000 - fixed
3073
3 C ( -1.31926 -1.30397 0.00000 ) - atomic mass= 12.000
3074
G.C. ( -0.00491 -0.47334 0.00000 )
3075
C.O.M. ( 0.00000 0.00000 0.00000 )
3077
final velocity of ions:
3078
1 Si ( 0.00002 0.00013 0.00000 )
3079
2 C ( 0.00001 -0.00003 0.00000 )
3080
3 C ( -0.00006 -0.00028 0.00000 )
3081
G.C. ( -0.00001 -0.00006 0.00000 )
3082
C.O.M. ( 0.00000 0.00000 0.00000 )
3084
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
3086
total energy : -0.1417073561E+02 ( -0.47236E+01/ion)
3087
total orbital energy: -0.5202835213E+01 ( -0.86714E+00/electron)
3088
hartree energy : 0.1838984348E+02 ( 0.30650E+01/electron)
3089
exc-corr energy : -0.4413310242E+01 ( -0.73555E+00/electron)
3090
ion-ion energy : 0.8066261845E+01 ( 0.26888E+01/ion)
3092
Kinetic energy (elc) : 0.4895179363E-03 ( 0.81586E-04/elc)
3093
Kinetic energy (ion) : 0.1394007483E-02 ( 0.46467E-03/ion)
3094
thermostat energy (elc) : 0.1140830094E+00 ( 0.19014E-01/elc)
3095
thermostat energy (ion) : 0.3921431453E+00 ( 0.13071E+00/ion)
3097
final kinetic energy: 0.48952E-03 (psi) 0.13940E-02 (ion)
3098
0.59985E-30 (c.o.m.)
3099
Temperature : 0.0 K (elc)
3100
Temperature : 275.8 K (ion)
3103
Vaverage Eaverage : -0.1411618157E+02 -0.4698816584E+01
3104
Vvariance Evariance: 0.4229216563E-01 0.4415861393E+02
3105
Cv - f*kb/(2*nion) : 0.5852360335E-01
3108
-0.1702269E+00 ( -4.632eV)
3109
-0.2854930E+00 ( -7.769eV)
3110
-0.3747453E+00 ( -10.197eV)
3111
-0.3966817E+00 ( -10.794eV)
3112
-0.4951804E+00 ( -13.475eV)
3113
-0.8790903E+00 ( -23.921eV)
3115
Total PSPW energy : -0.1417073561E+02
3118
=== Spin Contamination ===
3120
<Sexact^2> = 0.00000000000000
3121
<S^2> = 0.00000000000000
3125
== Center of Charge ==
3127
spin up ( -0.0258, -0.4450, 0.0000 )
3128
spin down ( -0.0258, -0.4450, 0.0000 )
3129
total ( -0.0258, -0.4450, 0.0000 )
3130
ionic ( -0.0049, -0.4733, 0.0000 )
3131
crystal ( 0.0247, 0.1684, 0.0000 )
3134
== Crystal Dipole ==
3136
mu = ( 0.6063, 7.3608, 0.0000 ) au
3137
|mu| = 7.3857 au, 18.7715 Debye
3140
== Molecular Dipole wrt Center of Mass ==
3142
mu = ( 0.2513, -0.3398, 0.0000 ) au
3143
|mu| = 0.4226 au, 1.0740 Debye
3145
output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.01.elc
3147
output vpsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.01.velc
3149
===== Calculating pair distribution function ====
3154
delr: 1.000000000000000E-002
3155
volume: 8000.00000000000
3157
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
3158
g(r) filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/PAIR_DISTRIBUTION
3161
===== Calculating radial distribution functions ====
3168
delr: 1.000000000000000E-002
3169
volume: 8000.00000000000
3170
a1: 20.000 0.000 0.000
3171
a2: 0.000 20.000 0.000
3172
a3: 0.000 0.000 20.000
3174
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
3176
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiSi.gr
3177
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiSi.hist
3179
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC.gr
3180
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC.hist
3182
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CSi.gr
3183
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CSi.hist
3185
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CC.gr
3186
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CC.hist
3189
===== Calculating velocity auto correlation ====
3194
volume: 8000.00000000000
3195
time interval (au) : 50.0000000000000
3196
Max time (au) : 1450.00000000000
3197
frequency interval (cm-1): 919.921592580478
3198
Max frequency (cm-1) : 13798.8238887072
3199
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
3200
<v*v> filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/VEL_CORRELATION
3201
s(k) filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/POWER_SPECTRUM
3206
prologue : 0.209156990051270
3207
main loop : 0.889441967010498
3208
epilogue : 8.251619338989258E-002
3209
total : 1.18111515045166
3210
cputime/step: 8.894419670104981E-003
3214
Time spent doing total step
3215
FFTs : 0.463127E-01 0.463127E-03
3216
dot products : 0.120892E+00 0.120892E-02
3217
geodesic : 0.406265E-02 0.406265E-04
3218
ffm_dgemm : 0.322621E-01 0.322621E-03
3219
fmf_dgemm : 0.302997E-01 0.302997E-03
3220
m_diagonalize : 0.350475E-04 0.350475E-06
3221
- m_tredq : 0.000000E+00 0.000000E+00
3222
- m_getdiags : 0.000000E+00 0.000000E+00
3223
- m_tqliq : 0.000000E+00 0.000000E+00
3224
- m_eigsrt : 0.000000E+00 0.000000E+00
3225
exchange correlation : 0.127063E+00 0.127063E-02
3226
local pseudopotentials : 0.136618E-01 0.136618E-03
3227
non-local pseudopotentials : 0.204601E+00 0.204601E-02
3228
hartree potentials : 0.912864E-03 0.912864E-05
3229
ion-ion interaction : 0.248382E-01 0.248382E-03
3230
structure factors : 0.746254E-01 0.746254E-03
3231
phase factors : 0.491381E-03 0.491381E-05
3232
masking and packing : 0.604607E-01 0.604607E-03
3233
queue fft : 0.228825E+00 0.228825E-02
3234
queue fft (serial) : 0.137232E+00 0.137232E-02
3235
queue fft (message passing): 0.847389E-01 0.847389E-03
3236
HFX potential : 0.000000E+00 0.000000E+00
3237
qmmm LJ : 0.000000E+00 0.000000E+00
3238
qmmm residual Q : 0.000000E+00 0.000000E+00
3239
>>> JOB COMPLETED AT Tue Oct 26 15:08:37 2010 <<<
3241
Task times cpu: 1.2s wall: 1.2s
3248
>>>> PSPW Parallel Module - Car-Parrinello <<<<
3249
****************************************************
3251
* Car-Parrinello microcluster calculation *
3253
* [ extended Lagrangian molecular ] *
3254
* [ dynamics simulation ] *
3256
* [ NorthWest Chemistry implementation ] *
3258
* version #5.00 06/01/99 *
3260
* This code was developed by Eric J. Bylaska, *
3261
* and was based upon algorithms and code *
3262
* developed by the group of Prof. John H. Weare *
3264
****************************************************
3265
>>> JOB STARTED AT Tue Oct 26 15:08:37 2010 <<<
3266
================ input data ========================
3268
input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.elc
3270
input vpsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.velc
3271
Molecular Constraint File:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SHAKE
3273
Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 2.600 )
3275
number of processors used: 4
3276
processor grid : 4 x 1
3277
parallel mapping : hilbert
3278
parallel mapping : balanced
3281
boundary conditions = periodic (version3)
3282
electron spin = restricted
3283
exchange-correlation = LDA (Vosko et al) parameterization
3285
elements involved in the cluster:
3286
1: Si core charge: 4.0 lmax=2
3287
highest angular component : 2
3288
local potential used : 2
3289
number of non-local projections: 4
3290
cutoff = 1.059 1.286 1.286
3291
2: C core charge: 4.0 lmax=2
3292
highest angular component : 2
3293
local potential used : 0
3294
number of non-local projections: 8
3295
cutoff = 0.800 0.850 0.850
3302
initial position of ions:
3303
1 Si ( 0.01104 1.06502 0.00000 ) - atomic mass= 28.000
3304
2 C ( 1.29350 -1.18108 0.00000 ) - atomic mass= 12.000
3305
3 C ( -1.31926 -1.30397 0.00000 ) - atomic mass= 12.000
3306
G.C. ( -0.00491 -0.47334 0.00000 )
3307
C.O.M. ( 0.00000 0.00000 0.00000 )
3309
initial velocity of ions:
3310
1 Si ( 0.00002 0.00013 0.00000 )
3311
2 C ( 0.00001 -0.00003 0.00000 )
3312
3 C ( -0.00006 -0.00028 0.00000 )
3313
G.C. ( -0.00001 -0.00006 0.00000 )
3314
C.O.M. ( 0.00000 0.00000 0.00000 )
3316
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
3317
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
3320
lattice: a1=< 20.000 0.000 0.000 >
3321
a2=< 0.000 20.000 0.000 >
3322
a3=< 0.000 0.000 20.000 >
3323
reciprocal: b1=< 0.314 0.000 0.000 >
3324
b2=< 0.000 0.314 0.000 >
3325
b3=< 0.000 0.000 0.314 >
3327
density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
3328
wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
3329
ewald summation: cut radius= 6.37 and 1
3330
madelung= 1.76011888
3332
technical parameters:
3333
translation contrained
3334
time step= 5.00 ficticious mass= 500.0
3335
cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion)
3336
maximum iterations = 100 ( 10 inner 10 outer )
3337
initial kinetic energy: 0.00000E+00 (psi) 0.13940E-02 (ion)
3338
0.59985E-30 (c.o.m.)
3339
after scaling: 0.00000E+00 (psi) 0.13940E-02 (ion)
3340
increased energy: 0.00000E+00 (psi) -0.43368E-18 (ion)
3342
Nose-Hoover Simulation - Thermostat Parameters:
3343
link = 1 Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03
3344
link = 1 Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02
3347
Mulliken Analysis Output Generated
3351
============ Car-Parrinello iteration ==============
3352
>>> ITERATION STARTED AT Tue Oct 26 15:08:37 2010 <<<
3353
iter. KE+Energy Energy KE_psi KE_ion Temperature
3354
------------------------------------------------------------------------------------
3355
10 -0.1331788961E+02 -0.1406801596E+02 0.66753E-03 0.15769E-03 324.94
3356
20 -0.1331798567E+02 -0.1410887001E+02 0.35662E-03 0.25533E-03 188.98
3357
30 -0.1331793158E+02 -0.1413176076E+02 0.22705E-03 0.28993E-02 209.30
3358
40 -0.1331799896E+02 -0.1414747740E+02 0.18342E-03 0.91455E-03 244.70
3359
50 -0.1331796047E+02 -0.1416267798E+02 0.17003E-03 0.17622E-02 265.60
3360
60 -0.1331800022E+02 -0.1417569668E+02 0.16071E-03 0.12256E-02 264.83
3361
70 -0.1331798460E+02 -0.1418767529E+02 0.16381E-03 0.15212E-02 272.47
3362
80 -0.1331799556E+02 -0.1419868329E+02 0.16730E-03 0.13870E-02 274.49
3363
90 -0.1331799029E+02 -0.1420908671E+02 0.17702E-03 0.14535E-02 278.25
3364
100 -0.1331799365E+02 -0.1421886284E+02 0.18991E-03 0.14303E-02 280.25
3365
*** arived at the Maximum iteration. terminated.
3366
>>> ITERATION ENDED AT Tue Oct 26 15:08:38 2010 <<<
3369
Elapsed time of simulation was 12.094 fs
3373
============= summary of results =================
3375
final position of ions:
3376
1 Si ( 0.03684 1.10461 0.00000 ) - atomic mass= 28.000
3377
2 C ( 1.25641 -1.19161 0.00000 ) - atomic mass= 12.000
3378
3 C ( -1.34236 -1.38582 0.00000 ) - atomic mass= 12.000
3379
G.C. ( -0.01637 -0.49094 0.00000 )
3380
C.O.M. ( 0.00000 0.00000 0.00000 )
3382
final velocity of ions:
3383
1 Si ( 0.00008 0.00010 0.00000 )
3384
2 C ( -0.00006 0.00003 0.00000 )
3385
3 C ( -0.00012 -0.00027 0.00000 )
3386
G.C. ( -0.00003 -0.00005 0.00000 )
3387
C.O.M. ( 0.00000 0.00000 0.00000 )
3389
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
3391
total energy : -0.1421886284E+02 ( -0.47396E+01/ion)
3392
total orbital energy: -0.4971503303E+01 ( -0.82858E+00/electron)
3393
hartree energy : 0.1839384069E+02 ( 0.30656E+01/electron)
3394
exc-corr energy : -0.4412370926E+01 ( -0.73540E+00/electron)
3395
ion-ion energy : 0.7791109500E+01 ( 0.25970E+01/ion)
3397
Kinetic energy (elc) : 0.1899067829E-03 ( 0.31651E-04/elc)
3398
Kinetic energy (ion) : 0.1430346351E-02 ( 0.47678E-03/ion)
3399
thermostat energy (elc) : 0.4646044379E+00 ( 0.77434E-01/elc)
3400
thermostat energy (ion) : 0.4346444964E+00 ( 0.14488E+00/ion)
3402
final kinetic energy: 0.18991E-03 (psi) 0.14303E-02 (ion)
3403
0.65634E-30 (c.o.m.)
3404
Temperature : 0.0 K (elc)
3405
Temperature : 280.3 K (ion)
3408
Vaverage Eaverage : -0.1412735635E+02 -0.3539833420E+01
3409
Vvariance Evariance: 0.3260405306E-01 0.3759176801E+02
3410
Cv - f*kb/(2*nion) : 0.4369448779E-01
3413
-0.1678027E+00 ( -4.566eV)
3414
-0.2690281E+00 ( -7.321eV)
3415
-0.3489022E+00 ( -9.494eV)
3416
-0.3829926E+00 ( -10.422eV)
3417
-0.4710023E+00 ( -12.817eV)
3418
-0.8460237E+00 ( -23.022eV)
3420
Total PSPW energy : -0.1421886284E+02
3423
=== Spin Contamination ===
3425
<Sexact^2> = 0.00000000000000
3426
<S^2> = 0.00000000000000
3430
== Center of Charge ==
3432
spin up ( -0.0281, -0.4497, 0.0000 )
3433
spin down ( -0.0281, -0.4497, 0.0000 )
3434
total ( -0.0281, -0.4497, 0.0000 )
3435
ionic ( -0.0164, -0.4909, 0.0000 )
3436
crystal ( 0.0123, 0.1759, 0.0000 )
3439
== Crystal Dipole ==
3441
mu = ( 0.4849, 7.5063, 0.0000 ) au
3442
|mu| = 7.5219 au, 19.1177 Debye
3445
== Molecular Dipole wrt Center of Mass ==
3447
mu = ( 0.1407, -0.4953, 0.0000 ) au
3448
|mu| = 0.5149 au, 1.3086 Debye
3450
output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.01.elc
3452
output vpsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.01.velc
3454
===== Calculating pair distribution function ====
3459
delr: 1.000000000000000E-002
3460
volume: 8000.00000000000
3462
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
3463
g(r) filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/PAIR_DISTRIBUTION
3466
===== Calculating radial distribution functions ====
3473
delr: 1.000000000000000E-002
3474
volume: 8000.00000000000
3475
a1: 20.000 0.000 0.000
3476
a2: 0.000 20.000 0.000
3477
a3: 0.000 0.000 20.000
3479
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
3481
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiSi.gr
3482
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiSi.hist
3484
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC.gr
3485
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC.hist
3487
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CSi.gr
3488
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CSi.hist
3490
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CC.gr
3491
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CC.hist
3494
===== Calculating velocity auto correlation ====
3499
volume: 8000.00000000000
3500
time interval (au) : 50.0000000000000
3501
Max time (au) : 1950.00000000000
3502
frequency interval (cm-1): 689.941194435358
3503
Max frequency (cm-1) : 13798.8238887072
3504
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
3505
<v*v> filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/VEL_CORRELATION
3506
s(k) filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/POWER_SPECTRUM
3511
prologue : 0.210034133003784
3512
main loop : 0.892344950629639
3513
epilogue : 8.442306518554688E-002
3514
total : 1.18680214881897
3515
cputime/step: 8.923449506296387E-003
3519
Time spent doing total step
3520
FFTs : 0.473539E-01 0.473539E-03
3521
dot products : 0.120664E+00 0.120664E-02
3522
geodesic : 0.406194E-02 0.406194E-04
3523
ffm_dgemm : 0.329793E-01 0.329793E-03
3524
fmf_dgemm : 0.303774E-01 0.303774E-03
3525
m_diagonalize : 0.371933E-04 0.371933E-06
3526
- m_tredq : 0.000000E+00 0.000000E+00
3527
- m_getdiags : 0.000000E+00 0.000000E+00
3528
- m_tqliq : 0.000000E+00 0.000000E+00
3529
- m_eigsrt : 0.000000E+00 0.000000E+00
3530
exchange correlation : 0.127841E+00 0.127841E-02
3531
local pseudopotentials : 0.139124E-01 0.139124E-03
3532
non-local pseudopotentials : 0.201744E+00 0.201744E-02
3533
hartree potentials : 0.926938E-03 0.926938E-05
3534
ion-ion interaction : 0.246315E-01 0.246315E-03
3535
structure factors : 0.751137E-01 0.751137E-03
3536
phase factors : 0.506163E-03 0.506163E-05
3537
masking and packing : 0.620670E-01 0.620670E-03
3538
queue fft : 0.230581E+00 0.230581E-02
3539
queue fft (serial) : 0.137330E+00 0.137330E-02
3540
queue fft (message passing): 0.863580E-01 0.863580E-03
3541
HFX potential : 0.000000E+00 0.000000E+00
3542
qmmm LJ : 0.000000E+00 0.000000E+00
3543
qmmm residual Q : 0.000000E+00 0.000000E+00
3544
>>> JOB COMPLETED AT Tue Oct 26 15:08:38 2010 <<<
3546
Task times cpu: 1.2s wall: 1.2s
3553
>>>> PSPW Parallel Module - Car-Parrinello <<<<
3554
****************************************************
3556
* Car-Parrinello microcluster calculation *
3558
* [ extended Lagrangian molecular ] *
3559
* [ dynamics simulation ] *
3561
* [ NorthWest Chemistry implementation ] *
3563
* version #5.00 06/01/99 *
3565
* This code was developed by Eric J. Bylaska, *
3566
* and was based upon algorithms and code *
3567
* developed by the group of Prof. John H. Weare *
3569
****************************************************
3570
>>> JOB STARTED AT Tue Oct 26 15:08:38 2010 <<<
3571
================ input data ========================
3573
input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.elc
3575
input vpsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.00.velc
3576
Molecular Constraint File:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SHAKE
3578
Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 3.000 )
3580
number of processors used: 4
3581
processor grid : 4 x 1
3582
parallel mapping : hilbert
3583
parallel mapping : balanced
3586
boundary conditions = periodic (version3)
3587
electron spin = restricted
3588
exchange-correlation = LDA (Vosko et al) parameterization
3590
elements involved in the cluster:
3591
1: Si core charge: 4.0 lmax=2
3592
highest angular component : 2
3593
local potential used : 2
3594
number of non-local projections: 4
3595
cutoff = 1.059 1.286 1.286
3596
2: C core charge: 4.0 lmax=2
3597
highest angular component : 2
3598
local potential used : 0
3599
number of non-local projections: 8
3600
cutoff = 0.800 0.850 0.850
3607
initial position of ions:
3608
1 Si ( 0.03684 1.10461 0.00000 ) - atomic mass= 28.000
3609
2 C ( 1.25641 -1.19161 0.00000 ) - atomic mass= 12.000
3610
3 C ( -1.34236 -1.38582 0.00000 ) - atomic mass= 12.000
3611
G.C. ( -0.01637 -0.49094 0.00000 )
3612
C.O.M. ( 0.00000 0.00000 0.00000 )
3614
initial velocity of ions:
3615
1 Si ( 0.00008 0.00010 0.00000 )
3616
2 C ( -0.00006 0.00003 0.00000 )
3617
3 C ( -0.00012 -0.00027 0.00000 )
3618
G.C. ( -0.00003 -0.00005 0.00000 )
3619
C.O.M. ( 0.00000 0.00000 0.00000 )
3621
number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
3622
number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (fourier space)
3625
lattice: a1=< 20.000 0.000 0.000 >
3626
a2=< 0.000 20.000 0.000 >
3627
a3=< 0.000 0.000 20.000 >
3628
reciprocal: b1=< 0.314 0.000 0.000 >
3629
b2=< 0.000 0.314 0.000 >
3630
b3=< 0.000 0.000 0.314 >
3632
density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
3633
wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 890 per task)
3634
ewald summation: cut radius= 6.37 and 1
3635
madelung= 1.76011888
3637
technical parameters:
3638
translation contrained
3639
time step= 5.00 ficticious mass= 500.0
3640
cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion)
3641
maximum iterations = 100 ( 10 inner 10 outer )
3642
initial kinetic energy: 0.00000E+00 (psi) 0.14303E-02 (ion)
3643
0.65634E-30 (c.o.m.)
3644
after scaling: 0.00000E+00 (psi) 0.14303E-02 (ion)
3645
increased energy: 0.00000E+00 (psi) 0.21684E-18 (ion)
3647
Nose-Hoover Simulation - Thermostat Parameters:
3648
link = 1 Te = 298.15 Qe = 0.545E+00 2*pi/we= 0.100E+03 Ee0= 0.537E-03
3649
link = 1 Tr = 298.15 Qr = 0.143E+01 2*pi/wr= 0.100E+03 Er0= 0.142E-02
3652
Mulliken Analysis Output Generated
3656
============ Car-Parrinello iteration ==============
3657
>>> ITERATION STARTED AT Tue Oct 26 15:08:38 2010 <<<
3658
iter. KE+Energy Energy KE_psi KE_ion Temperature
3659
------------------------------------------------------------------------------------
3660
10 0.5221628875E+04 -0.1381623010E+02 0.17216E-02 0.19051E-07 234530.62
3661
20 0.5221628483E+04 -0.1397465316E+02 0.91620E-03 0.13487E-07 122849.37
3662
30 0.5221628426E+04 -0.1407510918E+02 0.59953E-03 0.97612E-08 83220.54
3663
40 0.5221628432E+04 -0.1414488821E+02 0.43034E-03 0.71169E-08 62922.85
3664
50 0.5221628452E+04 -0.1419572722E+02 0.32617E-03 0.51935E-08 50585.04
3665
60 0.5221628473E+04 -0.1423389127E+02 0.25645E-03 0.37787E-08 42292.41
3666
70 0.5221628493E+04 -0.1426313234E+02 0.20714E-03 0.27343E-08 36335.73
3667
80 0.5221628509E+04 -0.1428586802E+02 0.17088E-03 0.19648E-08 31849.84
3668
90 0.5221628523E+04 -0.1430373840E+02 0.14345E-03 0.14019E-08 28349.86
3669
100 0.5221628534E+04 -0.1431789982E+02 0.12229E-03 0.99525E-09 25542.94
3670
*** arived at the Maximum iteration. terminated.
3671
>>> ITERATION ENDED AT Tue Oct 26 15:08:39 2010 <<<
3674
Elapsed time of simulation was 12.094 fs
3678
============= summary of results =================
3680
final position of ions:
3681
1 Si ( -0.01927 1.21085 0.00000 ) - atomic mass= 28.000
3682
2 C ( 1.38719 -1.43887 0.00000 ) - atomic mass= 12.000
3683
3 C ( -1.34223 -1.38643 0.00000 ) - atomic mass= 12.000
3684
G.C. ( 0.00856 -0.53815 0.00000 )
3685
C.O.M. ( 0.00000 0.00000 0.00000 )
3687
final velocity of ions:
3688
1 Si ( 0.00000 0.00000 0.00000 )
3689
2 C ( 0.00000 0.00000 0.00000 )
3690
3 C ( 0.00000 0.00000 0.00000 )
3691
G.C. ( 0.00000 0.00000 0.00000 )
3692
C.O.M. ( 0.00000 0.00000 0.00000 )
3694
number of electrons: spin up= 6.00000 down= 6.00000 (real space)
3696
total energy : -0.1431789982E+02 ( -0.47726E+01/ion)
3697
total orbital energy: -0.4371170525E+01 ( -0.72853E+00/electron)
3698
hartree energy : 0.1785369237E+02 ( 0.29756E+01/electron)
3699
exc-corr energy : -0.4338093062E+01 ( -0.72302E+00/electron)
3700
ion-ion energy : 0.6575251405E+01 ( 0.21918E+01/ion)
3702
Kinetic energy (elc) : 0.1222880674E-03 ( 0.20381E-04/elc)
3703
Kinetic energy (ion) : 0.9952494792E-09 ( 0.33175E-09/ion)
3704
thermostat energy (elc) : 0.1395809997E+01 ( 0.23263E+00/elc)
3705
thermostat energy (ion) : 0.5234550502E+04 ( 0.17449E+04/ion)
3707
final kinetic energy: 0.12229E-03 (psi) 0.99525E-09 (ion)
3708
0.22407E-29 (c.o.m.)
3709
Temperature : 0.0 K (elc)
3710
Temperature : 25542.9 K (ion)
3713
Vaverage Eaverage : -0.1413410783E+02 -0.2832124871E+01
3714
Vvariance Evariance: 0.3104081431E-01 0.3208852888E+02
3715
Cv - f*kb/(2*nion) : 0.5007844572E-05
3718
-0.1472118E+00 ( -4.006eV)
3719
-0.2279619E+00 ( -6.203eV)
3720
-0.2784235E+00 ( -7.576eV)
3721
-0.3576635E+00 ( -9.733eV)
3722
-0.4164211E+00 ( -11.331eV)
3723
-0.7579036E+00 ( -20.624eV)
3725
Total PSPW energy : -0.1431789982E+02
3728
=== Spin Contamination ===
3730
<Sexact^2> = 0.00000000000000
3731
<S^2> = 0.00000000000000
3735
== Center of Charge ==
3737
spin up ( -0.0130, -0.4733, 0.0000 )
3738
spin down ( -0.0130, -0.4733, 0.0000 )
3739
total ( -0.0130, -0.4733, 0.0000 )
3740
ionic ( 0.0086, -0.5382, 0.0000 )
3741
crystal ( 0.0163, 0.2001, 0.0000 )
3744
== Crystal Dipole ==
3746
mu = ( 0.3508, 8.0814, 0.0000 ) au
3747
|mu| = 8.0890 au, 20.5589 Debye
3750
== Molecular Dipole wrt Center of Mass ==
3752
mu = ( 0.2584, -0.7779, 0.0000 ) au
3753
|mu| = 0.8198 au, 2.0835 Debye
3755
output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.01.elc
3757
output vpsi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sic2.01.velc
3759
===== Calculating pair distribution function ====
3764
delr: 1.000000000000000E-002
3765
volume: 8000.00000000000
3767
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
3768
g(r) filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/PAIR_DISTRIBUTION
3771
===== Calculating radial distribution functions ====
3778
delr: 1.000000000000000E-002
3779
volume: 8000.00000000000
3780
a1: 20.000 0.000 0.000
3781
a2: 0.000 20.000 0.000
3782
a3: 0.000 0.000 20.000
3784
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
3786
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiSi.gr
3787
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiSi.hist
3789
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC.gr
3790
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC.hist
3792
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CSi.gr
3793
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CSi.hist
3795
creating gr filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CC.gr
3796
creating hist filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/CC.hist
3799
===== Calculating velocity auto correlation ====
3804
volume: 8000.00000000000
3805
time interval (au) : 50.0000000000000
3806
Max time (au) : 2450.00000000000
3807
frequency interval (cm-1): 551.952955548287
3808
Max frequency (cm-1) : 13798.8238887072
3809
MOTION filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/SiC2-MD.ion_motion
3810
<v*v> filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/VEL_CORRELATION
3811
s(k) filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/POWER_SPECTRUM
3816
prologue : 0.211707116173340
3817
main loop : 0.892783879233765
3818
epilogue : 8.624601364135742E-002
3819
total : 1.19073700904846
3820
cputime/step: 8.927838792337646E-003
3824
Time spent doing total step
3825
FFTs : 0.467915E-01 0.467915E-03
3826
dot products : 0.120995E+00 0.120995E-02
3827
geodesic : 0.413680E-02 0.413680E-04
3828
ffm_dgemm : 0.325323E-01 0.325323E-03
3829
fmf_dgemm : 0.310059E-01 0.310059E-03
3830
m_diagonalize : 0.360012E-04 0.360012E-06
3831
- m_tredq : 0.000000E+00 0.000000E+00
3832
- m_getdiags : 0.000000E+00 0.000000E+00
3833
- m_tqliq : 0.000000E+00 0.000000E+00
3834
- m_eigsrt : 0.000000E+00 0.000000E+00
3835
exchange correlation : 0.127770E+00 0.127770E-02
3836
local pseudopotentials : 0.138020E-01 0.138020E-03
3837
non-local pseudopotentials : 0.203272E+00 0.203272E-02
3838
hartree potentials : 0.992973E-03 0.992973E-05
3839
ion-ion interaction : 0.245771E-01 0.245771E-03
3840
structure factors : 0.752648E-01 0.752648E-03
3841
phase factors : 0.494242E-03 0.494242E-05
3842
masking and packing : 0.606567E-01 0.606567E-03
3843
queue fft : 0.229152E+00 0.229152E-02
3844
queue fft (serial) : 0.136997E+00 0.136997E-02
3845
queue fft (message passing): 0.853076E-01 0.853076E-03
3846
HFX potential : 0.000000E+00 0.000000E+00
3847
qmmm LJ : 0.000000E+00 0.000000E+00
3848
qmmm residual Q : 0.000000E+00 0.000000E+00
3849
>>> JOB COMPLETED AT Tue Oct 26 15:08:39 2010 <<<
3851
Task times cpu: 1.2s wall: 1.2s
3852
Summary of allocated global arrays
3853
-----------------------------------
3854
No active global arrays
3858
GA Statistics for process 0
3859
------------------------------
3861
create destroy get put acc scatter gather read&inc
3862
calls: 0 0 0 0 0 0 0 0
3863
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
3864
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
3865
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
3866
Max memory consumed for GA by this process: 0 bytes
3867
MA_summarize_allocated_blocks: starting scan ...
3868
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
3869
MA usage statistics:
3871
allocation statistics:
3874
current number of blocks 0 0
3875
maximum number of blocks 253 20
3876
current total bytes 0 0
3877
maximum total bytes 3236632 800096
3878
maximum total K-bytes 3237 801
3879
maximum total M-bytes 4 1
3891
Please cite the following reference when publishing
3892
results obtained with NWChem:
3894
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
3895
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
3896
E. Apra, T.L. Windus, W.A. de Jong
3897
"NWChem: a comprehensive and scalable open-source
3898
solution for large scale molecular simulations"
3899
Comput. Phys. Commun. 181, 1477 (2010)
3900
doi:10.1016/j.cpc.2010.04.018
3902
AUTHORS & CONTRIBUTORS
3903
----------------------
3904
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
3905
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
3906
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
3907
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
3908
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
3909
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
3910
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
3911
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
3912
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
3913
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
3914
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
3915
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
3916
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
3918
Total times cpu: 14.4s wall: 14.7s