1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
|
=------------------------------------------------------------------------------=
CP: variable-cell Car-Parrinello molecular dynamics
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
Version: 4.1 - Tue Jul 14 08:46:06 CEST 2009
Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,
Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others
=------------------------------------------------------------------------------=
This run was started on: 9:17:38 14Jul2009
Serial Build
Job Title: Ammonia Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/scratch_local/acv0/espresso-serial/pseudo/N.blyp-mt.UPF
file type is 20: UPF
Type is NC and NONLOCAL.
Local component is ..... : 1
Non local components are : 0
Pseudo charge : 5.000
Pseudopotentials Grid : Channels = 2, Mesh = 281
point radius vloc ( vnl - vloc )
1 0.479232E-04 -0.170889E+02 0.484490E-03
70 0.150960E-02 -0.170788E+02 0.152616E-01
140 0.499911E-01 -0.153303E+02 0.505843E+00
281 0.576327E+02 -0.867563E-01 0.000000E+00
Atomic wavefunction Grid : Channels = 2, Mesh = 281
Channels occupation number : 2.0000 3.0000
point radius wavefunction
1 0.479232E-04 0.457049E-04 0.906037E-08
70 0.150960E-02 0.143972E-02 0.899047E-05
140 0.499911E-01 0.477217E-01 0.981079E-02
281 0.576327E+02 0.000000E+00 0.000000E+00
Warning XC functionals forced to be: BLYP
Reading pseudopotential for specie # 2 from file :
/scratch_local/acv0/espresso-serial/pseudo/H.blyp-vbc.UPF
file type is 20: UPF
Type is NC and LOCAL.
Local component is ..... : 0
Pseudo charge : 1.000
Pseudopotentials Grid : Channels = 1, Mesh = 243
point radius vloc ( vnl - vloc )
1 0.335463E-03 -0.647511E+01
60 0.640933E-02 -0.647310E+01
121 0.135335E+00 -0.566341E+01
243 0.603403E+02 -0.165727E-01
Atomic wavefunction Grid : Channels = 1, Mesh = 243
Channels occupation number : 1.0000
point radius wavefunction
1 0.335463E-03 0.554554E-03
60 0.640933E-02 0.105944E-01
121 0.135335E+00 0.215593E+00
243 0.603403E+02 0.000000E+00
Warning XC functionals forced to be: BLYP
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 100
Print out every 10 MD Steps
Reads from unit = 51
Writes to unit = 51
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [GPa]
wmass (calculated) = 2631.94 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
Energy Cut-offs
---------------
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
NOTA BENE: refg, mmx = 0.050000 12800
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.50E-07, max = 15
Electron dynamics with steepest descent
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electron = 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Using Local Density Approximation with
Exchange functional: SLATER
Correlation functional: LEE, YANG, AND PARR
Using Generalized Gradient Corrections with
Exchange functional: BECKE
Correlation functional: PERDEW AND WANG
Exchange-correlation = BLYP (1313)
Ions Simulation Parameters
--------------------------
Ions are allowed to move
Ions dynamics with newton equations
the temperature is computed for 12 degrees of freedom
ion dynamics with fricp = 0.2000 and greasp = 1.0000
Zero initial momentum for ions
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
0.009900 0.009900 0.000000
Species 2 atoms = 3 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
1.918600 -0.244300 -0.220800
-0.230500 1.921400 -0.214400
-0.179500 -0.180700 1.923600
Ionic position read from input file
All atoms are allowed to move
Ionic temperature is not controlled
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Potentials Parameters
---------------------
Ewald sum over 3*3*3 cells
Verbosity: iprsta = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Stick Mesh
----------
nst = 1837, nstw = 459, nsts = 1837
PEs n.st n.stw n.sts n.g n.gw n.gs
1 3673 917 3673 167037 20815 167037
0 3673 917 3673 167037 20815 167037
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 72 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nnrx ) = 373248
Number of x-y planes for each processors:
nr3l = 72
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 72 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nnrx ) = 373248
Number of x-y planes for each processors:
nr3sl = 72
Reciprocal Space Mesh
---------------------
Large Mesh
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 83519 83519 83519
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 83519 83519 83519
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 10408 10408 10408
Estimated Sizes of the problem
------------------------------
dimension of the problem (byte/pe) : 52058632
System geometry initialization
------------------------------
Scaled positions from standard input
N 0.825000E-03 0.825000E-03 0.000000E+00
H 0.159883E+00 -0.203583E-01 -0.184000E-01
H -0.192083E-01 0.160117E+00 -0.178667E-01
H -0.149583E-01 -0.150583E-01 0.160300E+00
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.3463
Specie: 2
dion
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
formf: eself= 13.96298
formf: vps(g=0)= -0.0054200 rhops(g=0)= -0.0028935
formf: sum_g vps(g)= -3.8923711 sum_g rhops(g)= -0.8783370
formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
Delta V(G=0): 0.009308Ry, 0.253295eV
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
ESR (real part of Ewald sum) = 0.11870195D+00
MAIN: doions = F
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 4.65563 0.0 0.0 55.40402 55.40402 55.40402 60.05965 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
2 4.89860 0.0 0.0 45.47839 45.47839 45.47839 50.37699 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
3 4.66868 0.0 0.0 35.85334 35.85334 35.85334 40.52202 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
4 4.15891 0.0 0.0 27.19590 27.19590 27.19590 31.35482 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
5 3.56484 0.0 0.0 19.73582 19.73582 19.73582 23.30066 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
6 2.98846 0.0 0.0 13.45946 13.45946 13.45946 16.44793 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
7 2.46510 0.0 0.0 8.26523 8.26523 8.26523 10.73033 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
8 2.00266 0.0 0.0 4.03066 4.03066 4.03066 6.03333 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
9 1.60093 0.0 0.0 0.63284 0.63284 0.63284 2.23377 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
10 1.25858 0.0 0.0 -2.04779 -2.04779 -2.04779 -0.78921 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
11 0.97511 0.0 0.0 -4.12975 -4.12975 -4.12975 -3.15464 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
12 0.74843 0.0 0.0 -5.72922 -5.72922 -5.72922 -4.98079 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
13 0.57269 0.0 0.0 -6.95264 -6.95264 -6.95264 -6.37995 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
14 0.43919 0.0 0.0 -7.88965 -7.88965 -7.88965 -7.45046 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
15 0.33872 0.0 0.0 -8.61100 -8.61100 -8.61100 -8.27228 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
16 0.26325 0.0 0.0 -9.17044 -9.17044 -9.17044 -8.90719 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
17 0.20643 0.0 0.0 -9.60812 -9.60812 -9.60812 -9.40170 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
18 0.16342 0.0 0.0 -9.95379 -9.95379 -9.95379 -9.79038 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
19 0.13066 0.0 0.0 -10.22949 -10.22949 -10.22949 -10.09884 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
20 0.10552 0.0 0.0 -10.45161 -10.45161 -10.45161 -10.34609 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
21 0.08607 0.0 0.0 -10.63235 -10.63235 -10.63235 -10.54629 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
22 0.07089 0.0 0.0 -10.78088 -10.78088 -10.78088 -10.70999 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
23 0.05894 0.0 0.0 -10.90409 -10.90409 -10.90409 -10.84515 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
24 0.04943 0.0 0.0 -11.00721 -11.00721 -11.00721 -10.95779 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
25 0.04180 0.0 0.0 -11.09425 -11.09425 -11.09425 -11.05245 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
26 0.03561 0.0 0.0 -11.16827 -11.16827 -11.16827 -11.13266 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
27 0.03054 0.0 0.0 -11.23165 -11.23165 -11.23165 -11.20111 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
28 0.02635 0.0 0.0 -11.28627 -11.28627 -11.28627 -11.25992 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
29 0.02286 0.0 0.0 -11.33359 -11.33359 -11.33359 -11.31073 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
30 0.01993 0.0 0.0 -11.37479 -11.37479 -11.37479 -11.35487 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
31 0.01745 0.0 0.0 -11.41083 -11.41083 -11.41083 -11.39339 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
32 0.01534 0.0 0.0 -11.44248 -11.44248 -11.44248 -11.42715 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
33 0.01353 0.0 0.0 -11.47037 -11.47037 -11.47037 -11.45684 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
34 0.01197 0.0 0.0 -11.49502 -11.49502 -11.49502 -11.48306 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
35 0.01062 0.0 0.0 -11.51688 -11.51688 -11.51688 -11.50627 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
36 0.00944 0.0 0.0 -11.53632 -11.53632 -11.53632 -11.52687 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
37 0.00842 0.0 0.0 -11.55363 -11.55363 -11.55363 -11.54521 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
38 0.00753 0.0 0.0 -11.56910 -11.56910 -11.56910 -11.56157 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
39 0.00674 0.0 0.0 -11.58294 -11.58294 -11.58294 -11.57620 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
40 0.00605 0.0 0.0 -11.59535 -11.59535 -11.59535 -11.58930 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
41 0.00544 0.0 0.0 -11.60650 -11.60650 -11.60650 -11.60107 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
42 0.00489 0.0 0.0 -11.61654 -11.61654 -11.61654 -11.61164 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
43 0.00441 0.0 0.0 -11.62558 -11.62558 -11.62558 -11.62117 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
44 0.00398 0.0 0.0 -11.63374 -11.63374 -11.63374 -11.62976 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
45 0.00360 0.0 0.0 -11.64112 -11.64112 -11.64112 -11.63752 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
46 0.00326 0.0 0.0 -11.64780 -11.64780 -11.64780 -11.64453 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
47 0.00296 0.0 0.0 -11.65385 -11.65385 -11.65385 -11.65089 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
48 0.00269 0.0 0.0 -11.65934 -11.65934 -11.65934 -11.65665 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
49 0.00244 0.0 0.0 -11.66433 -11.66433 -11.66433 -11.66188 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
50 0.00222 0.0 0.0 -11.66887 -11.66887 -11.66887 -11.66664 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
51 0.00202 0.0 0.0 -11.67300 -11.67300 -11.67300 -11.67098 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
52 0.00184 0.0 0.0 -11.67677 -11.67677 -11.67677 -11.67492 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
53 0.00168 0.0 0.0 -11.68020 -11.68020 -11.68020 -11.67852 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
54 0.00154 0.0 0.0 -11.68334 -11.68334 -11.68334 -11.68181 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
55 0.00140 0.0 0.0 -11.68621 -11.68621 -11.68621 -11.68480 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
56 0.00128 0.0 0.0 -11.68883 -11.68883 -11.68883 -11.68755 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
57 0.00117 0.0 0.0 -11.69122 -11.69122 -11.69122 -11.69005 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
58 0.00107 0.0 0.0 -11.69342 -11.69342 -11.69342 -11.69234 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
59 0.00098 0.0 0.0 -11.69543 -11.69543 -11.69543 -11.69445 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
60 0.00090 0.0 0.0 -11.69727 -11.69727 -11.69727 -11.69637 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
61 0.00083 0.0 0.0 -11.69896 -11.69896 -11.69896 -11.69814 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
62 0.00076 0.0 0.0 -11.70052 -11.70052 -11.70052 -11.69976 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
63 0.00070 0.0 0.0 -11.70194 -11.70194 -11.70194 -11.70124 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
64 0.00064 0.0 0.0 -11.70325 -11.70325 -11.70325 -11.70261 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
65 0.00059 0.0 0.0 -11.70446 -11.70446 -11.70446 -11.70387 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
66 0.00054 0.0 0.0 -11.70557 -11.70557 -11.70557 -11.70502 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
67 0.00050 0.0 0.0 -11.70659 -11.70659 -11.70659 -11.70609 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
68 0.00046 0.0 0.0 -11.70753 -11.70753 -11.70753 -11.70707 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
69 0.00042 0.0 0.0 -11.70839 -11.70839 -11.70839 -11.70797 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
70 0.00039 0.0 0.0 -11.70919 -11.70919 -11.70919 -11.70880 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
71 0.00036 0.0 0.0 -11.70993 -11.70993 -11.70993 -11.70957 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
72 0.00033 0.0 0.0 -11.71061 -11.71061 -11.71061 -11.71028 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
73 0.00031 0.0 0.0 -11.71124 -11.71124 -11.71124 -11.71093 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
74 0.00028 0.0 0.0 -11.71182 -11.71182 -11.71182 -11.71154 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
75 0.00026 0.0 0.0 -11.71236 -11.71236 -11.71236 -11.71209 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
76 0.00024 0.0 0.0 -11.71285 -11.71285 -11.71285 -11.71261 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
77 0.00022 0.0 0.0 -11.71331 -11.71331 -11.71331 -11.71308 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
78 0.00021 0.0 0.0 -11.71373 -11.71373 -11.71373 -11.71353 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
79 0.00019 0.0 0.0 -11.71413 -11.71413 -11.71413 -11.71393 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
80 0.00018 0.0 0.0 -11.71449 -11.71449 -11.71449 -11.71431 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
81 0.00016 0.0 0.0 -11.71482 -11.71482 -11.71482 -11.71466 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
82 0.00015 0.0 0.0 -11.71514 -11.71514 -11.71514 -11.71498 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
83 0.00014 0.0 0.0 -11.71542 -11.71542 -11.71542 -11.71528 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
84 0.00013 0.0 0.0 -11.71569 -11.71569 -11.71569 -11.71556 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
85 0.00012 0.0 0.0 -11.71594 -11.71594 -11.71594 -11.71582 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
86 0.00011 0.0 0.0 -11.71617 -11.71617 -11.71617 -11.71606 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
87 0.00010 0.0 0.0 -11.71638 -11.71638 -11.71638 -11.71628 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
88 0.00010 0.0 0.0 -11.71658 -11.71658 -11.71658 -11.71648 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
89 0.00009 0.0 0.0 -11.71676 -11.71676 -11.71676 -11.71667 0.0000 0.0000 0.0000 0.0000
MAIN: doions = T
90 0.00008 0.0 0.7 -11.71693 -11.71693 -11.71684 -11.71676 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
91 0.00008 0.0 15.0 -11.71707 -11.71707 -11.71698 -11.71691 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
92 0.00007 0.0 15.0 -11.71722 -11.71722 -11.71713 -11.71706 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
93 0.00007 0.0 15.0 -11.71736 -11.71736 -11.71727 -11.71720 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
94 0.00006 0.0 15.0 -11.71749 -11.71749 -11.71740 -11.71734 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
95 0.00006 0.0 15.0 -11.71761 -11.71761 -11.71752 -11.71746 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
96 0.00005 0.0 15.0 -11.71772 -11.71772 -11.71763 -11.71757 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
97 0.00005 0.0 15.0 -11.71782 -11.71782 -11.71773 -11.71768 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
98 0.00005 0.0 15.0 -11.71791 -11.71791 -11.71782 -11.71778 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
99 0.00004 0.0 15.0 -11.71800 -11.71800 -11.71791 -11.71787 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 100
Simulated time t = 0.12094422D-01 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
MAIN: doions = T
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.402330D-04 0.1D-03 0.819824D-04 0.1D-08 0.673819D+00 0.1D-02
MAIN: convergence NOT achieved for system relaxation
total energy = -11.71808 Hartree a.u.
kinetic energy = 9.00828 Hartree a.u.
electrostatic energy = -12.87347 Hartree a.u.
esr = 0.11854 Hartree a.u.
eself = 13.96298 Hartree a.u.
pseudopotential energy = -5.41735 Hartree a.u.
n-l pseudopotential energy = 1.15216 Hartree a.u.
exchange-correlation energy = -3.58770 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-20.72 -10.72 -10.42 -6.02
Allocated memory (kb) = 44840
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1232
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.05338436 0.06026114 -0.16026348
0.06026114 -0.07179909 -0.09007512
-0.16026348 -0.09007512 -0.07696068
ATOMIC_POSITIONS
N 0.940444E-02 0.948909E-02 -0.430996E-03
H 0.191846E+01 -0.244333E+00 -0.220862E+00
H -0.230500E+00 0.192148E+01 -0.214449E+00
H -0.179546E+00 -0.180782E+00 0.192368E+01
ATOMIC_VELOCITIES
N -0.130724E-03 -0.110299E-03 -0.114534E-03
H -0.343274E-04 -0.824521E-05 -0.164619E-04
H -0.346711E-06 0.172993E-04 -0.134291E-04
H -0.122355E-04 -0.206435E-04 0.182404E-04
Forces acting on atoms (au):
N -0.673819E+00 -0.585383E+00 -0.597804E+00
H -0.926112E-02 -0.238184E-02 -0.537439E-02
H -0.256816E-03 0.403995E-02 -0.465274E-02
H -0.403518E-02 -0.612812E-02 0.402768E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.82 0.0000
2 5.14 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
100 0.00004 0.0 4.6 -11.71808 -11.71808 -11.71746 -11.71742 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch_local/acv0/tmp//nh3_mol_51.save
restart file written in 0.105 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.36815 0.36815 (AU)
ekin : 12.14186 12.14186 (AU)
epot : -21.24750 -21.24750 (AU)
total energy : -8.02494 -8.02494 (AU)
temperature : 1.40291 1.40291 (K )
enthalpy : -8.02494 -8.02494 (AU)
econs : -8.02493 -8.02493 (AU)
pressure : 83.83430 83.83430 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 1.52s CPU
main_loop : 68.46s CPU ( 100 calls, 0.685 s avg)
formf : 0.34s CPU
rhoofr : 12.73s CPU ( 101 calls, 0.126 s avg)
vofrho : 46.43s CPU ( 101 calls, 0.460 s avg)
dforce : 8.77s CPU ( 202 calls, 0.043 s avg)
calphi : 0.07s CPU ( 101 calls, 0.001 s avg)
ortho : 0.30s CPU ( 101 calls, 0.003 s avg)
ortho_iter : 0.00s CPU ( 101 calls, 0.000 s avg)
rsg : 0.01s CPU ( 101 calls, 0.000 s avg)
rhoset : 0.06s CPU ( 101 calls, 0.001 s avg)
updatc : 0.05s CPU ( 101 calls, 0.000 s avg)
gram : 0.00s CPU
calbec : 0.06s CPU ( 101 calls, 0.001 s avg)
prefor : 0.02s CPU ( 101 calls, 0.000 s avg)
strucf : 0.48s CPU ( 101 calls, 0.005 s avg)
nlfq : 0.17s CPU ( 101 calls, 0.002 s avg)
nlsm1 : 0.06s CPU ( 101 calls, 0.001 s avg)
nlsm2 : 0.17s CPU ( 101 calls, 0.002 s avg)
fft : 24.73s CPU ( 808 calls, 0.031 s avg)
ffts : 3.35s CPU ( 101 calls, 0.033 s avg)
fftw : 10.77s CPU ( 606 calls, 0.018 s avg)
CP : 1m10.17s CPU time, 1m13.05s wall time
This run was terminated on: 9:18:52 14Jul2009
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
