Statistiques
| Révision :

root / examples / Siesta / HCN_zmat / Test / Path.out @ 8

Historique | Voir | Annoter | Télécharger (25,94 ko)

1
Siesta Version:                                        siesta-3.1
2
Architecture  : x86_64-unknown-linux-gnu--unknown
3
Compiler flags: f95 -g -O2
4
SERIAL version
5

    
6
* Running in serial mode
7
>> Start of run:  28-FEB-2013  13:02:06
8

    
9
                           ***********************       
10
                           *  WELCOME TO SIESTA  *       
11
                           ***********************       
12

    
13
reinit: Reading from standard input
14
************************** Dump of input data file ****************************
15
 SystemName          Water molecule
16
 SystemLabel         h2o-500meV
17
 NumberOfAtoms       3
18
 NumberOfSpecies     3
19
 %block ChemicalSpeciesLabel
20
 1  7  N      # Species index, atomic number, species label
21
 2  6  C
22
 3  1  H
23
 %endblock ChemicalSpeciesLabel
24
 AtomicCoordinatesFormat  Ang
25
 MeshCutoff  175.0 Ry
26
 PAO.BasisSize SZ
27
 PAO.EnergyShift  400.0 meV
28
 PAO.SplitNorm    0.15
29
 MD.TypeOfRun   CG
30
 MD.NumCGSteps  0
31
 MD.MaxForTol   0.04 eV/Ang
32
 DM.UseSaveDM  Y
33
 DM.NumberPulay  4
34
 DM.MixingWeight  0.50
35
 %block AtomicCoordinatesAndAtomicSpecies
36
       2.26311847      0.00000000      0.00000000     2
37
       0.00000000      0.00000000      0.00000000     3
38
       1.04376111      0.27616117      0.00000000     1
39
 %endblock AtomicCoordinatesAndAtomicSpecies
40
************************** End of input data file *****************************
41

    
42
reinit: -----------------------------------------------------------------------
43
reinit: System Name: Water molecule
44
reinit: -----------------------------------------------------------------------
45
reinit: System Label: h2o-500meV                                                  
46
reinit: -----------------------------------------------------------------------
47

    
48
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
49
 Species number:            1  Label: N Atomic number:           7
50
 Species number:            2  Label: C Atomic number:           6
51
 Species number:            3  Label: H Atomic number:           1
52
Ground state valence configuration:   2s02  2p03
53
Reading pseudopotential information in formatted form from N.psf
54

    
55
Valence configuration for pseudopotential generation:
56
2s( 2.00) rc: 1.14
57
2p( 3.00) rc: 1.14
58
3d( 0.00) rc: 1.14
59
4f( 0.00) rc: 1.14
60
Ground state valence configuration:   2s02  2p02
61
Reading pseudopotential information in formatted form from C.psf
62

    
63
Valence configuration for pseudopotential generation:
64
2s( 2.00) rc: 1.49
65
2p( 2.00) rc: 1.52
66
3d( 0.00) rc: 1.58
67
Ground state valence configuration:   1s01
68
Reading pseudopotential information in formatted form from H.psf
69

    
70
Valence configuration for pseudopotential generation:
71
1s( 1.00) rc: 1.25
72
2p( 0.00) rc: 1.25
73
3d( 0.00) rc: 1.25
74
4f( 0.00) rc: 1.25
75
For N, standard SIESTA heuristics set lmxkb to 2
76
 (one more than the basis l, including polarization orbitals).
77
Use PS.lmax or PS.KBprojectors blocks to override.
78
For C, standard SIESTA heuristics set lmxkb to 2
79
 (one more than the basis l, including polarization orbitals).
80
Use PS.lmax or PS.KBprojectors blocks to override.
81
For H, standard SIESTA heuristics set lmxkb to 1
82
 (one more than the basis l, including polarization orbitals).
83
Use PS.lmax or PS.KBprojectors blocks to override.
84

    
85
<basis_specs>
86
===============================================================================
87
N                    Z=   7    Mass=  14.010        Charge= 0.17977+309
88
Lmxo=1 Lmxkb= 2    BasisType=split      Semic=F
89
L=0  Nsemic=0  Cnfigmx=2
90
          n=1  nzeta=1  polorb=0
91
            splnorm:   0.15000    
92
               vcte:    0.0000    
93
               rinn:    0.0000    
94
                rcs:    0.0000    
95
            lambdas:    1.0000    
96
L=1  Nsemic=0  Cnfigmx=2
97
          n=1  nzeta=1  polorb=0
98
            splnorm:   0.15000    
99
               vcte:    0.0000    
100
               rinn:    0.0000    
101
                rcs:    0.0000    
102
            lambdas:    1.0000    
103
-------------------------------------------------------------------------------
104
L=0  Nkbl=1  erefs: 0.17977+309
105
L=1  Nkbl=1  erefs: 0.17977+309
106
L=2  Nkbl=1  erefs: 0.17977+309
107
===============================================================================
108
</basis_specs>
109

    
110
atom: Called for N                     (Z =   7)
111

    
112
read_vps: Pseudopotential generation method:
113
read_vps: ATM 3.2.2 Troullier-Martins                       
114
Total valence charge:    5.00000
115

    
116
xc_check: Exchange-correlation functional:
117
xc_check: Ceperley-Alder
118
V l=0 = -2*Zval/r beyond r=  1.1958
119
V l=1 = -2*Zval/r beyond r=  1.1958
120
V l=2 = -2*Zval/r beyond r=  1.1958
121
All V_l potentials equal beyond r=  1.1233
122
This should be close to max(r_c) in ps generation
123
All pots = -2*Zval/r beyond r=  1.1958
124

    
125
VLOCAL1: 99.0% of the norm of Vloc inside     34.401 Ry
126
VLOCAL1: 99.9% of the norm of Vloc inside     78.401 Ry
127
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.35504
128
atom: Maximum radius for r*vlocal+2*Zval:    1.18092
129
GHOST: No ghost state for L =  0
130
GHOST: No ghost state for L =  1
131
GHOST: No ghost state for L =  2
132

    
133
KBgen: Kleinman-Bylander projectors: 
134
   l= 0   rc=  1.406829   el= -1.352238   Ekb=  9.654792   kbcos=  0.296969
135
   l= 1   rc=  1.406829   el= -0.532622   Ekb= -6.526027   kbcos= -0.327655
136
   l= 2   rc=  1.614250   el=  0.002346   Ekb= -1.736131   kbcos= -0.003799
137

    
138
KBgen: Total number of  Kleinman-Bylander projectors:    9
139
atom: -------------------------------------------------------------------------
140

    
141
atom: SANKEY-TYPE ORBITALS:
142

    
143
SPLIT: Orbitals with angular momentum L= 0
144

    
145
SPLIT: Basis orbitals for state 2s
146

    
147
SPLIT: PAO cut-off radius determined from an
148
SPLIT: energy shift=  0.029399 Ry
149

    
150
   izeta = 1
151
                 lambda =    1.000000
152
                     rc =    3.504293
153
                 energy =   -1.325031
154
                kinetic =    1.288820
155
    potential(screened) =   -2.613851
156
       potential(ionic) =   -8.212613
157

    
158
SPLIT: Orbitals with angular momentum L= 1
159

    
160
SPLIT: Basis orbitals for state 2p
161

    
162
SPLIT: PAO cut-off radius determined from an
163
SPLIT: energy shift=  0.029399 Ry
164

    
165
   izeta = 1
166
                 lambda =    1.000000
167
                     rc =    4.071465
168
                 energy =   -0.505242
169
                kinetic =    3.846481
170
    potential(screened) =   -4.351723
171
       potential(ionic) =   -9.844420
172
atom: Total number of Sankey-type orbitals:  4
173

    
174
atm_pop: Valence configuration (for local Pseudopot. screening):
175
 2s( 2.00)                                                            
176
 2p( 3.00)                                                            
177
Vna: chval, zval:    5.00000   5.00000
178

    
179
Vna:  Cut-off radius for the neutral-atom potential:   4.071465
180

    
181
atom: _________________________________________________________________________
182

    
183
<basis_specs>
184
===============================================================================
185
C                    Z=   6    Mass=  12.010        Charge= 0.17977+309
186
Lmxo=1 Lmxkb= 2    BasisType=split      Semic=F
187
L=0  Nsemic=0  Cnfigmx=2
188
          n=1  nzeta=1  polorb=0
189
            splnorm:   0.15000    
190
               vcte:    0.0000    
191
               rinn:    0.0000    
192
                rcs:    0.0000    
193
            lambdas:    1.0000    
194
L=1  Nsemic=0  Cnfigmx=2
195
          n=1  nzeta=1  polorb=0
196
            splnorm:   0.15000    
197
               vcte:    0.0000    
198
               rinn:    0.0000    
199
                rcs:    0.0000    
200
            lambdas:    1.0000    
201
-------------------------------------------------------------------------------
202
L=0  Nkbl=1  erefs: 0.17977+309
203
L=1  Nkbl=1  erefs: 0.17977+309
204
L=2  Nkbl=1  erefs: 0.17977+309
205
===============================================================================
206
</basis_specs>
207

    
208
atom: Called for C                     (Z =   6)
209

    
210
read_vps: Pseudopotential generation method:
211
read_vps: ATM3      Troullier-Martins                       
212
Total valence charge:    4.00000
213

    
214
xc_check: Exchange-correlation functional:
215
xc_check: Ceperley-Alder
216
V l=0 = -2*Zval/r beyond r=  1.4666
217
V l=1 = -2*Zval/r beyond r=  1.5038
218
V l=2 = -2*Zval/r beyond r=  1.5612
219
All V_l potentials equal beyond r=  1.5612
220
This should be close to max(r_c) in ps generation
221
All pots = -2*Zval/r beyond r=  1.5612
222

    
223
VLOCAL1: 99.0% of the norm of Vloc inside     17.809 Ry
224
VLOCAL1: 99.9% of the norm of Vloc inside     40.586 Ry
225
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.88329
226
atom: Maximum radius for r*vlocal+2*Zval:    1.62091
227
GHOST: No ghost state for L =  0
228
GHOST: No ghost state for L =  1
229
GHOST: No ghost state for L =  2
230

    
231
KBgen: Kleinman-Bylander projectors: 
232
   l= 0   rc=  1.747182   el= -1.001947   Ekb=  5.181700   kbcos=  0.300603
233
   l= 1   rc=  1.747182   el= -0.398598   Ekb= -4.328763   kbcos= -0.367074
234
   l= 2   rc=  1.955272   el=  0.002326   Ekb= -1.016175   kbcos= -0.009979
235

    
236
KBgen: Total number of  Kleinman-Bylander projectors:    9
237
atom: -------------------------------------------------------------------------
238

    
239
atom: SANKEY-TYPE ORBITALS:
240

    
241
SPLIT: Orbitals with angular momentum L= 0
242

    
243
SPLIT: Basis orbitals for state 2s
244

    
245
SPLIT: PAO cut-off radius determined from an
246
SPLIT: energy shift=  0.029399 Ry
247

    
248
   izeta = 1
249
                 lambda =    1.000000
250
                     rc =    3.987390
251
                 energy =   -0.975653
252
                kinetic =    0.914198
253
    potential(screened) =   -1.889851
254
       potential(ionic) =   -5.516138
255

    
256
SPLIT: Orbitals with angular momentum L= 1
257

    
258
SPLIT: Basis orbitals for state 2p
259

    
260
SPLIT: PAO cut-off radius determined from an
261
SPLIT: energy shift=  0.029399 Ry
262

    
263
   izeta = 1
264
                 lambda =    1.000000
265
                     rc =    4.518360
266
                 energy =   -0.368252
267
                kinetic =    2.635379
268
    potential(screened) =   -3.003630
269
       potential(ionic) =   -6.550514
270
atom: Total number of Sankey-type orbitals:  4
271

    
272
atm_pop: Valence configuration (for local Pseudopot. screening):
273
 2s( 2.00)                                                            
274
 2p( 2.00)                                                            
275
Vna: chval, zval:    4.00000   4.00000
276

    
277
Vna:  Cut-off radius for the neutral-atom potential:   4.518360
278

    
279
atom: _________________________________________________________________________
280

    
281
<basis_specs>
282
===============================================================================
283
H                    Z=   1    Mass=  1.0100        Charge= 0.17977+309
284
Lmxo=0 Lmxkb= 1    BasisType=split      Semic=F
285
L=0  Nsemic=0  Cnfigmx=1
286
          n=1  nzeta=1  polorb=0
287
            splnorm:   0.15000    
288
               vcte:    0.0000    
289
               rinn:    0.0000    
290
                rcs:    0.0000    
291
            lambdas:    1.0000    
292
-------------------------------------------------------------------------------
293
L=0  Nkbl=1  erefs: 0.17977+309
294
L=1  Nkbl=1  erefs: 0.17977+309
295
===============================================================================
296
</basis_specs>
297

    
298
atom: Called for H                     (Z =   1)
299

    
300
read_vps: Pseudopotential generation method:
301
read_vps: ATM3      Troullier-Martins                       
302
Total valence charge:    1.00000
303

    
304
xc_check: Exchange-correlation functional:
305
xc_check: Ceperley-Alder
306
V l=0 = -2*Zval/r beyond r=  1.2343
307
V l=1 = -2*Zval/r beyond r=  1.2189
308
All V_l potentials equal beyond r=  1.2343
309
This should be close to max(r_c) in ps generation
310
All pots = -2*Zval/r beyond r=  1.2343
311

    
312
VLOCAL1: 99.0% of the norm of Vloc inside     28.493 Ry
313
VLOCAL1: 99.9% of the norm of Vloc inside     64.935 Ry
314
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.45251
315
atom: Maximum radius for r*vlocal+2*Zval:    1.21892
316
GHOST: No ghost state for L =  0
317
GHOST: No ghost state for L =  1
318

    
319
KBgen: Kleinman-Bylander projectors: 
320
   l= 0   rc=  1.364359   el= -0.467325   Ekb= -2.005361   kbcos= -0.336422
321
   l= 1   rc=  1.434438   el=  0.001430   Ekb= -0.501708   kbcos= -0.021697
322

    
323
KBgen: Total number of  Kleinman-Bylander projectors:    4
324
atom: -------------------------------------------------------------------------
325

    
326
atom: SANKEY-TYPE ORBITALS:
327

    
328
SPLIT: Orbitals with angular momentum L= 0
329

    
330
SPLIT: Basis orbitals for state 1s
331

    
332
SPLIT: PAO cut-off radius determined from an
333
SPLIT: energy shift=  0.029399 Ry
334

    
335
   izeta = 1
336
                 lambda =    1.000000
337
                     rc =    4.479210
338
                 energy =   -0.439327
339
                kinetic =    0.973307
340
    potential(screened) =   -1.412634
341
       potential(ionic) =   -1.952949
342
atom: Total number of Sankey-type orbitals:  1
343

    
344
atm_pop: Valence configuration (for local Pseudopot. screening):
345
 1s( 1.00)                                                            
346
Vna: chval, zval:    1.00000   1.00000
347

    
348
Vna:  Cut-off radius for the neutral-atom potential:   4.479210
349

    
350
atom: _________________________________________________________________________
351

    
352
prinput: Basis input ----------------------------------------------------------
353

    
354
PAO.BasisType split     
355

    
356
%block ChemicalSpeciesLabel
357
    1    7 N                       # Species index, atomic number, species label
358
    2    6 C                       # Species index, atomic number, species label
359
    3    1 H                       # Species index, atomic number, species label
360
%endblock ChemicalSpeciesLabel
361

    
362
%block PAO.Basis                 # Define Basis set
363
N                     2                    # Species label, number of l-shells
364
 n=2   0   1                         # n, l, Nzeta 
365
   3.504   
366
   1.000   
367
 n=2   1   1                         # n, l, Nzeta 
368
   4.071   
369
   1.000   
370
C                     2                    # Species label, number of l-shells
371
 n=2   0   1                         # n, l, Nzeta 
372
   3.987   
373
   1.000   
374
 n=2   1   1                         # n, l, Nzeta 
375
   4.518   
376
   1.000   
377
H                     1                    # Species label, number of l-shells
378
 n=1   0   1                         # n, l, Nzeta 
379
   4.479   
380
   1.000   
381
%endblock PAO.Basis
382

    
383
prinput: ----------------------------------------------------------------------
384

    
385
coor:   Atomic-coordinates input format  =     Cartesian coordinates
386
coor:                                          (in Angstroms)
387

    
388
siesta: Atomic coordinates (Bohr) and species
389
siesta:      4.27668   0.00000   0.00000  2        1
390
siesta:      0.00000   0.00000   0.00000  3        2
391
siesta:      1.97242   0.52187   0.00000  1        3
392

    
393
siesta: Automatic unit cell vectors (Ang):
394
siesta:    7.726868    0.000000    0.000000
395
siesta:    0.000000    5.303869    0.000000
396
siesta:    0.000000    0.000000    5.260227
397

    
398
siesta: System type = molecule  
399

    
400
initatomlists: Number of atoms, orbitals, and projectors:      3     9    22
401

    
402
siesta: ******************** Simulation parameters ****************************
403
siesta:
404
siesta: The following are some of the parameters of the simulation.
405
siesta: A complete list of the parameters used, including default values,
406
siesta: can be found in file out.fdf
407
siesta:
408
redata: Non-Collinear-spin run           =     F
409
redata: SpinPolarized (Up/Down) run      =     F
410
redata: Number of spin components        =     1
411
redata: Long output                      =     F
412
redata: Number of Atomic Species         =        3
413
redata: Charge density info will appear in .RHO file
414
redata: Write Mulliken Pop.              =     NO
415
redata: Mesh Cutoff                      =   175.0000  Ry
416
redata: Net charge of the system         =     0.0000 |e|
417
redata: Max. number of SCF Iter          =       50
418
redata: Performing Pulay mixing using    =     4 iterations
419
redata: Mix DM in first SCF step ?       =     F
420
redata: Write Pulay info on disk?        =     F
421
redata: Discard 1st Pulay DM after  kick =     F
422
redata: New DM Mixing Weight             =     0.5000
423
redata: New DM Occupancy tolerance       = 0.000000000001
424
redata: No kicks to SCF
425
redata: DM Mixing Weight for Kicks       =     0.5000
426
redata: DM Tolerance for SCF             =     0.000100
427
redata: Require Energy convergence for SCF =     F
428
redata: DM Energy tolerance for SCF      =     0.000100 eV
429
redata: Require Harris convergence for SCF =     F
430
redata: DM Harris energy tolerance for SCF =     0.000100 eV
431
redata: Using Saved Data (generic)   =     F
432
redata: Use continuation files for DM    =     T
433
redata: Neglect nonoverlap interactions  =     F
434
redata: Method of Calculation            =     Diagonalization
435
redata: Divide and Conquer               =     T
436
redata: Electronic Temperature           =     0.0019  Ry
437
redata: Fix the spin of the system       =     F
438
redata: Dynamics option                  =     CG coord. optimization
439
redata: Variable cell                    =     F
440
redata: Use continuation files for CG    =     F
441
redata: Max atomic displ per move        =     0.2000  Bohr
442
redata: Maximum number of CG moves       =        0
443
redata: Force tolerance                  =     0.0016  Ry/Bohr
444
redata: ***********************************************************************
445
Total number of electrons:    10.000000
446
Total ionic charge:    10.000000
447
 Kpoints in:            1 . Kpoints trimmed:            1
448

    
449
siesta: k-grid: Number of k-points =     1
450
siesta: k-grid: Cutoff (effective) =     2.630 Ang
451
siesta: k-grid: Supercell and displacements
452
siesta: k-grid:    1   0   0      0.000
453
siesta: k-grid:    0   1   0      0.000
454
siesta: k-grid:    0   0   1      0.000
455

    
456
* Maximum dynamic memory allocated =     3 MB
457

    
458
siesta:                 ==============================
459
                            Begin CG move =      0
460
                        ==============================
461

    
462
outcell: Unit cell vectors (Ang):
463
        7.726868    0.000000    0.000000
464
        0.000000    5.303869    0.000000
465
        0.000000    0.000000    5.260227
466

    
467
outcell: Cell vector modules (Ang)   :    7.726868    5.303869    5.260227
468
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
469
outcell: Cell volume (Ang**3)        :    215.5762
470
New_DM. Step:     1
471
Initializing Density Matrix...
472

    
473
iodm: Reading Density Matrix from files
474

    
475
InitMesh: MESH =    64 x    48 x    48 =      147456
476
InitMesh: Mesh cutoff (required, used) =   175.000   189.607 Ry
477

    
478
* Maximum dynamic memory allocated =     8 MB
479

    
480
stepf: Fermi-Dirac step function
481

    
482
siesta: Program's energy decomposition (eV):
483
siesta: Ebs     =      -125.083684
484
siesta: Eions   =       810.352661
485
siesta: Ena     =       209.378452
486
siesta: Ekin    =       299.218812
487
siesta: Enl     =       -22.735178
488
siesta: DEna    =         7.714373
489
siesta: DUscf   =         1.201153
490
siesta: DUext   =         0.000000
491
siesta: Exc     =      -117.403258
492
siesta: eta*DQ  =         0.000000
493
siesta: Emadel  =         0.000000
494
siesta: Emeta   =         0.000000
495
siesta: Emolmec =         0.000000
496
siesta: Ekinion =         0.000000
497
siesta: Eharris =      -433.681458
498
siesta: Etot    =      -432.978307
499
siesta: FreeEng =      -432.978307
500

    
501
siesta: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)   dDmax  Ef(eV)
502
siesta:    1     -433.6815     -432.9783     -432.9783  0.2700 -3.9205
503
timer: Routine,Calls,Time,% = IterSCF        1       0.192  48.48
504
elaps: Routine,Calls,Wall,% = IterSCF        1       0.192  48.24
505
siesta:    2     -433.6424     -433.5571     -433.5571  0.1384 -3.5896
506
siesta:    3     -433.6039     -433.5145     -433.5145  0.0233 -3.6681
507
siesta:    4     -433.6041     -433.5911     -433.5911  0.0079 -3.6875
508
siesta:    5     -433.6038     -433.5958     -433.5958  0.0044 -3.6742
509
siesta:    6     -433.6037     -433.6011     -433.6011  0.0012 -3.6854
510
siesta:    7     -433.6037     -433.6032     -433.6032  0.0001 -3.6861
511
siesta:    8     -433.6037     -433.6034     -433.6034  0.0001 -3.6860
512

    
513
siesta: E_KS(eV) =             -433.6036
514

    
515
siesta: E_KS - E_eggbox =      -433.6036
516

    
517
siesta: Atomic forces (eV/Ang):
518
----------------------------------------
519
   Tot    0.007619    0.000189   -0.000000
520
----------------------------------------
521
   Max    0.891769
522
   Res    0.479244    sqrt( Sum f_i^2 / 3N )
523
----------------------------------------
524
   Max    0.891769    constrained
525

    
526
Stress-tensor-Voigt (kbar):       -8.60        1.69       -0.22       -0.66        0.00       -0.00
527
(Free)E + p*V (eV/cell)     -433.2838
528
Target enthalpy (eV/cell)     -433.6036
529

    
530
* Maximum dynamic memory allocated =     8 MB
531

    
532
siesta: Program's energy decomposition (eV):
533
siesta: Ebs     =      -123.948983
534
siesta: Eions   =       810.352661
535
siesta: Ena     =       209.378452
536
siesta: Ekin    =       299.576161
537
siesta: Enl     =       -23.524443
538
siesta: DEna    =         7.564046
539
siesta: DUscf   =         1.174342
540
siesta: DUext   =         0.000000
541
siesta: Exc     =      -117.419517
542
siesta: eta*DQ  =         0.000000
543
siesta: Emadel  =         0.000000
544
siesta: Emeta   =         0.000000
545
siesta: Emolmec =         0.000000
546
siesta: Ekinion =         0.000000
547
siesta: Eharris =      -433.603675
548
siesta: Etot    =      -433.603620
549
siesta: FreeEng =      -433.603620
550

    
551
siesta: Final energy (eV):
552
siesta:  Band Struct. =    -123.948983
553
siesta:       Kinetic =     299.576161
554
siesta:       Hartree =     355.456992
555
siesta:    Ext. field =       0.000000
556
siesta:   Exch.-corr. =    -117.419517
557
siesta:  Ion-electron =    -980.862878
558
siesta:       Ion-ion =       9.645622
559
siesta:       Ekinion =       0.000000
560
siesta:         Total =    -433.603620
561

    
562
siesta: Atomic forces (eV/Ang):
563
siesta:      1    0.483535    0.450843   -0.000000
564
siesta:      2   -0.751244    0.441115   -0.000000
565
siesta:      3    0.275328   -0.891769   -0.000000
566
siesta: ----------------------------------------
567
siesta:    Tot    0.007619    0.000189   -0.000000
568

    
569
siesta: Stress tensor (static) (eV/Ang**3):
570
siesta:    -0.005366   -0.000417   -0.000000
571
siesta:    -0.000414    0.001054    0.000000
572
siesta:    -0.000000    0.000000   -0.000140
573

    
574
siesta: Cell volume =        215.576177 Ang**3
575

    
576
siesta: Pressure (static):
577
siesta:                Solid            Molecule  Units
578
siesta:           0.00001616         -0.00000282  Ry/Bohr**3
579
siesta:           0.00148370         -0.00025890  eV/Ang**3
580
siesta:           2.37717379         -0.41480028  kBar
581
(Free)E+ p_basis*V_orbitals  =        -433.327754
582
(Free)Eharris+ p_basis*V_orbitals  =        -433.327984
583

    
584
siesta: Electric dipole (a.u.)  =   -1.060835   -0.168821    0.000000
585
siesta: Electric dipole (Debye) =   -2.696375   -0.429099    0.000000
586

    
587
* Maximum dynamic memory allocated : Node    0 =     8 MB
588

    
589
* Maximum memory occured during poison                        
590

    
591
timer: CPU execution times:
592
timer:  Routine       Calls   Time/call    Tot.time        %
593
timer:  siesta            1       0.744       0.744   100.00
594
timer:  Setup             1       0.188       0.188    25.27
595
timer:  bands             1       0.000       0.000     0.00
596
timer:  writewave         1       0.000       0.000     0.00
597
timer:  KSV_init          1       0.000       0.000     0.00
598
timer:  IterMD            1       0.556       0.556    74.73
599
timer:  hsparse           1       0.000       0.000     0.00
600
timer:  overlap           1       0.016       0.016     2.15
601
timer:  IterSCF           8       0.057       0.456    61.29
602
timer:  kinefsm           2       0.008       0.016     2.15
603
timer:  nlefsm            2       0.036       0.072     9.68
604
timer:  DHSCF             9       0.049       0.440    59.14
605
timer:  DHSCF1            1       0.020       0.020     2.69
606
timer:  DHSCF2            1       0.044       0.044     5.91
607
timer:  REORD            74       0.000       0.012     1.61
608
timer:  POISON           10       0.012       0.116    15.59
609
timer:  DHSCF3            9       0.036       0.328    44.09
610
timer:  rhoofd            9       0.004       0.040     5.38
611
timer:  cellXC            9       0.013       0.116    15.59
612
timer:  vmat              9       0.003       0.028     3.76
613
timer:  MolMec            2       0.000       0.000     0.00
614
timer:  diagon            8       0.001       0.004     0.54
615
timer:  r-eigvec          8       0.001       0.004     0.54
616
timer:  r-buildHS         8       0.000       0.000     0.00
617
timer:  rdiag             8       0.001       0.004     0.54
618
timer:  rdiag1            8       0.000       0.000     0.00
619
timer:  rdiag2            8       0.000       0.000     0.00
620
timer:  rdiag3            8       0.001       0.004     0.54
621
timer:  rdiag4            8       0.000       0.000     0.00
622
timer:  r-buildD          8       0.000       0.000     0.00
623
timer:  DHSCF4            1       0.044       0.044     5.91
624
timer:  dfscf             1       0.032       0.032     4.30
625
timer:  overfsm           1       0.004       0.004     0.54
626
timer:  optical           1       0.000       0.000     0.00
627
  
628

    
629
elaps: ELAPSED times:
630
elaps:  Routine       Calls   Time/call    Tot.time        %
631
elaps:  siesta            1       0.746       0.746   100.00
632
elaps:  Setup             1       0.187       0.187    25.07
633
elaps:  bands             1       0.001       0.001     0.13
634
elaps:  writewave         1       0.000       0.000     0.00
635
elaps:  KSV_init          1       0.000       0.000     0.00
636
elaps:  IterMD            1       0.557       0.557    74.66
637
elaps:  hsparse           1       0.000       0.000     0.00
638
elaps:  overlap           1       0.019       0.019     2.55
639
elaps:  IterSCF           8       0.057       0.453    60.72
640
elaps:  kinefsm           2       0.008       0.016     2.14
641
elaps:  nlefsm            2       0.037       0.074     9.92
642
elaps:  DHSCF             9       0.049       0.440    58.98
643
elaps:  DHSCF1            1       0.018       0.018     2.41
644
elaps:  DHSCF2            1       0.045       0.045     6.03
645
elaps:  REORD            74       0.000       0.018     2.41
646
elaps:  POISON           10       0.011       0.114    15.28
647
elaps:  DHSCF3            9       0.036       0.326    43.70
648
elaps:  rhoofd            9       0.004       0.037     4.96
649
elaps:  cellXC            9       0.013       0.118    15.82
650
elaps:  vmat              9       0.003       0.025     3.35
651
elaps:  MolMec            2       0.000       0.000     0.00
652
elaps:  diagon            8       0.000       0.001     0.13
653
elaps:  r-eigvec          8       0.000       0.001     0.13
654
elaps:  r-buildHS         8       0.000       0.000     0.00
655
elaps:  rdiag             8       0.000       0.001     0.13
656
elaps:  rdiag1            8       0.000       0.000     0.00
657
elaps:  rdiag2            8       0.000       0.000     0.00
658
elaps:  rdiag3            8       0.000       0.000     0.00
659
elaps:  rdiag4            8       0.000       0.001     0.13
660
elaps:  r-buildD          8       0.000       0.000     0.00
661
elaps:  DHSCF4            1       0.047       0.047     6.30
662
elaps:  dfscf             1       0.036       0.036     4.83
663
elaps:  overfsm           1       0.000       0.000     0.00
664
elaps:  optical           1       0.000       0.000     0.00
665
  
666
>> End of run:  28-FEB-2013  13:02:07