1
Siesta Version: siesta@uam.es--2006/siesta-bsc--reference--2.1--patch-1
2
Architecture : i686-pc-linux-gnu--unknown
3
Compiler flags: g95 -g -O2
6
* Running in serial mode
7
>> Start of run: 29-JAN-2007 17:58:13
9
***********************
11
***********************
13
reinit: Reading from standard input
14
************************** Dump of input data file ****************************
16
Systemname si2 Force constants
18
%block chemicalspecieslabel
20
%endblock chemicalspecieslabel
23
# In a real calculation, a high degree of self-consistency should be achieved
27
# Here we use Harris since we are just interested in testing the displacement
31
************************** End of input data file *****************************
33
reinit: -----------------------------------------------------------------------
34
reinit: System Name: si2 Force constants
35
reinit: -----------------------------------------------------------------------
36
reinit: System Label: force_2
37
reinit: -----------------------------------------------------------------------
39
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
40
Species number: 1 Label: Si Atomic number: 14
41
Ground state valence configuration: 3s02 3p02
42
Reading pseudopotential information in formatted form from Si.psf
44
Valence configuration for pseudopotential generation:
49
Dumping pseudopotential information in formatted form in Si.psdump
50
For Si, standard SIESTA heuristics set lmxkb to 2
51
(one more than the basis l, including polarization orbitals).
52
Use PS.lmax or PS.KBprojectors blocks to override.
55
===============================================================================
56
Si Z= 14 Mass= 28.090 Charge= 0.17977+309
57
Lmxo=1 Lmxkb=2 BasisType=split Semic=F
58
L=0 Nsemic=0 Cnfigmx=3
65
L=1 Nsemic=0 Cnfigmx=3
72
-------------------------------------------------------------------------------
73
L=0 Nkbl=1 erefs: 0.17977+309
74
L=1 Nkbl=1 erefs: 0.17977+309
75
L=2 Nkbl=1 erefs: 0.17977+309
76
===============================================================================
79
atom: Called for Si (Z = 14)
81
read_vps: Pseudopotential generation method:
82
read_vps: ATM3 Troullier-Martins
83
Total valence charge: 4.00000
85
xc_check: Exchange-correlation functional:
86
xc_check: Ceperley-Alder
87
V l=0 = -2*Zval/r beyond r= 2.5494
88
V l=1 = -2*Zval/r beyond r= 2.5494
89
V l=2 = -2*Zval/r beyond r= 2.5494
90
All V_l potentials equal beyond r= 1.8652
91
This should be close to max(r_c) in ps generation
92
All pots = -2*Zval/r beyond r= 2.5494
93
Using large-core scheme for Vlocal
95
atom: Estimated core radius 2.54944
97
atom: Including non-local core corrections could be a good idea
98
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.85303
99
atom: Maximum radius for r*vlocal+2*Zval: 2.58151
100
GHOST: No ghost state for L = 0
101
GHOST: No ghost state for L = 1
102
GHOST: No ghost state for L = 2
104
KBgen: Kleinman-Bylander projectors:
105
l= 0 rc= 1.936440 el= -0.796617 Ekb= 4.661340 kbcos= 0.299756
106
l= 1 rc= 1.936440 el= -0.307040 Ekb= 1.494238 kbcos= 0.301471
107
l= 2 rc= 1.936440 el= 0.002313 Ekb= -2.808672 kbcos= -0.054903
109
KBgen: Total number of Kleinman-Bylander projectors: 9
110
atom: -------------------------------------------------------------------------
112
atom: SANKEY-TYPE ORBITALS:
114
SPLIT: Orbitals with angular momentum L= 0
116
SPLIT: Basis orbitals for state 3s
118
SPLIT: PAO cut-off radius determined from an
119
SPLIT: energy shift= 0.020000 Ry
126
potential(screened) = -1.351499
127
potential(ionic) = -3.827441
129
SPLIT: Orbitals with angular momentum L= 1
131
SPLIT: Basis orbitals for state 3p
133
SPLIT: PAO cut-off radius determined from an
134
SPLIT: energy shift= 0.020000 Ry
141
potential(screened) = -1.166885
142
potential(ionic) = -3.426998
143
atom: Total number of Sankey-type orbitals: 4
145
atm_pop: Valence configuration (for local Pseudopot. screening):
148
Vna: chval, zval: 4.00000 4.00000
150
Vna: Cut-off radius for the neutral-atom potential: 6.270866
152
atom: _________________________________________________________________________
154
prinput: Basis input ----------------------------------------------------------
158
%block ChemicalSpeciesLabel
159
1 14 Si # Species index, atomic number, species label
160
%endblock ChemicalSpeciesLabel
162
%block PAO.Basis # Define Basis set
163
Si 2 # Species label, number of l-shells
164
n=3 0 1 # n, l, Nzeta
167
n=3 1 1 # n, l, Nzeta
172
prinput: ----------------------------------------------------------------------
174
coor: Atomic-coordinates input format = Fractional
176
siesta: Atomic coordinates (Bohr) and species
177
siesta: 0.00000 0.00000 0.00000 1 1
178
siesta: 2.56530 2.56530 2.56530 1 2
180
siesta: System type = bulk
182
siesta: ******************** Simulation parameters ****************************
184
siesta: The following are some of the parameters of the simulation.
185
siesta: A complete list of the parameters used, including default values,
186
siesta: can be found in file out.fdf
188
redata: Number of spin components = 1
189
redata: Long output = F
190
redata: Number of Atomic Species = 1
191
redata: Charge density info will appear in .RHO file
192
redata: Write Mulliken Pop. = NO
193
redata: Mesh Cutoff = 130.0000 Ry
194
redata: Net charge of the system = 0.0000 |e|
195
redata: Max. number of SCF Iter = 50
196
redata: Mixing is linear
197
redata: Mix DM in first SCF step ? = F
198
redata: Write Pulay info on disk? = F
199
redata: New DM Mixing Weight = 0.2500
200
redata: New DM Occupancy tolerance = 0.000000000001
201
redata: No kicks to SCF
202
redata: DM Mixing Weight for Kicks = 0.5000
203
redata: DM Tolerance for SCF = 0.000100
204
redata: Require Energy convergence for SCF = F
205
redata: DM Energy tolerance for SCF = 0.000100 eV
206
redata: Using Saved Data (generic) = F
207
redata: Use continuation files for DM = F
208
redata: Neglect nonoverlap interactions = F
209
redata: Method of Calculation = Diagonalization
210
redata: Divide and Conquer = T
211
redata: Electronic Temperature = 0.0019 Ry
212
redata: Fix the spin of the system = F
213
redata: Dynamics option = Force Constants Matrix Calculation
214
redata: Atomic displ for force constants = 0.0400 Bohr
215
redata: First atom to move = 1
216
redata: Last atom to move = 2
217
redata: ***********************************************************************
219
initatomlists: Number of atoms, orbitals, and projectors: 2 8 18
220
Total number of electrons: 8.000000
221
Total ionic charge: 8.000000
223
siesta: k-grid: Number of k-points = 1
224
siesta: k-grid: Cutoff (effective) = 1.920 Ang
225
siesta: k-grid: Supercell and displacements
226
siesta: k-grid: 0 1 0 0.000
227
siesta: k-grid: 0 0 1 0.000
228
siesta: k-grid: 1 0 0 0.000
230
* Maximum dynamic memory allocated = 1 MB
232
siesta: ==============================
234
Undisplaced coordinates
235
==============================
237
outcell: Unit cell vectors (Ang):
238
0.000000 2.715000 2.715000
239
2.715000 0.000000 2.715000
240
2.715000 2.715000 0.000000
242
outcell: Cell vector modules (Ang) : 3.839590 3.839590 3.839590
243
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
244
outcell: Cell volume (Ang**3) : 40.0258
246
InitMesh: MESH = 24 x 24 x 24 = 13824
247
InitMesh: Mesh cutoff (required, used) = 130.000 161.974 Ry
249
* Maximum dynamic memory allocated = 4 MB
251
stepf: Fermi-Dirac step function
253
siesta: Program's energy decomposition (eV):
254
siesta: Eions = 380.802124
255
siesta: Ena = 115.502327
256
siesta: Ekin = 82.397263
257
siesta: Enl = 39.713031
258
siesta: DEna = -8.221426
259
siesta: DUscf = 0.353217
260
siesta: DUext = 0.000000
261
siesta: Exc = -66.294639
262
siesta: eta*DQ = 0.000000
263
siesta: Emadel = 0.000000
264
siesta: Emeta = 0.000000
265
siesta: Emolmec = 0.000000
266
siesta: Ekinion = 0.000000
267
siesta: Eharris = -194.939312
268
siesta: Etot = -217.352349
269
siesta: FreeEng = -217.352349
271
siesta: Eharris(eV) = -194.939312
274
siesta: Eharris(eV) = -194.939312
276
timer: Routine,Calls,Time,% = IterSCF 1 0.694 64.62
277
elaps: Routine,Calls,Wall,% = IterSCF 1 0.694 64.64
279
siesta: E_KS - E_eggbox = -194.6964
281
siesta: Atomic forces (eV/Ang):
282
----------------------------------------
283
Tot 0.000080 0.000082 0.000082
284
----------------------------------------
286
Res 0.000058 sqrt( Sum f_i^2 / 3N )
287
----------------------------------------
288
Max 0.000082 constrained
290
Stress-tensor-Voigt (kbar): -476.61 -476.61 -476.61 -0.00 0.00 0.00
291
Target enthalpy (eV/cell) -194.6964
293
* Maximum dynamic memory allocated = 4 MB
295
siesta: ==============================
300
==============================
302
outcell: Unit cell vectors (Ang):
303
0.000000 2.715000 2.715000
304
2.715000 0.000000 2.715000
305
2.715000 2.715000 0.000000
307
outcell: Cell vector modules (Ang) : 3.839590 3.839590 3.839590
308
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
309
outcell: Cell volume (Ang**3) : 40.0258
311
siesta: Eharris(eV) = -194.932993
314
siesta: Eharris(eV) = -194.932993
317
siesta: Atomic forces (eV/Ang):
318
----------------------------------------
319
Tot -0.010059 0.000081 0.000081
320
----------------------------------------
322
Res 0.448744 sqrt( Sum f_i^2 / 3N )
323
----------------------------------------
324
Max 0.782261 constrained
326
Stress-tensor-Voigt (kbar): -479.67 -479.81 -479.81 0.00 22.98 -0.00
327
Target enthalpy (eV/cell) -194.6894
329
* Maximum dynamic memory allocated = 4 MB
331
siesta: ==============================
336
==============================
338
outcell: Unit cell vectors (Ang):
339
0.000000 2.715000 2.715000
340
2.715000 0.000000 2.715000
341
2.715000 2.715000 0.000000
343
outcell: Cell vector modules (Ang) : 3.839590 3.839590 3.839590
344
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
345
outcell: Cell volume (Ang**3) : 40.0258
347
siesta: Eharris(eV) = -194.932993
350
siesta: Eharris(eV) = -194.932993
353
siesta: Atomic forces (eV/Ang):
354
----------------------------------------
355
Tot 0.010222 0.000081 0.000081
356
----------------------------------------
358
Res 0.448791 sqrt( Sum f_i^2 / 3N )
359
----------------------------------------
360
Max 0.782423 constrained
362
Stress-tensor-Voigt (kbar): -479.67 -479.81 -479.81 -0.00 -22.98 -0.00
363
Target enthalpy (eV/cell) -194.6894
365
* Maximum dynamic memory allocated = 4 MB
367
siesta: ==============================
372
==============================
374
outcell: Unit cell vectors (Ang):
375
0.000000 2.715000 2.715000
376
2.715000 0.000000 2.715000
377
2.715000 2.715000 0.000000
379
outcell: Cell vector modules (Ang) : 3.839590 3.839590 3.839590
380
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
381
outcell: Cell volume (Ang**3) : 40.0258
383
siesta: Eharris(eV) = -194.932993
386
siesta: Eharris(eV) = -194.932993
389
siesta: Atomic forces (eV/Ang):
390
----------------------------------------
391
Tot 0.000081 -0.010059 0.000082
392
----------------------------------------
394
Res 0.448744 sqrt( Sum f_i^2 / 3N )
395
----------------------------------------
396
Max 0.782261 constrained
398
Stress-tensor-Voigt (kbar): -479.81 -479.67 -479.81 -0.00 0.00 22.98
399
Target enthalpy (eV/cell) -194.6894
401
* Maximum dynamic memory allocated = 4 MB
403
siesta: ==============================
408
==============================
410
outcell: Unit cell vectors (Ang):
411
0.000000 2.715000 2.715000
412
2.715000 0.000000 2.715000
413
2.715000 2.715000 0.000000
415
outcell: Cell vector modules (Ang) : 3.839590 3.839590 3.839590
416
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
417
outcell: Cell volume (Ang**3) : 40.0258
419
siesta: Eharris(eV) = -194.932993
422
siesta: Eharris(eV) = -194.932993
425
siesta: Atomic forces (eV/Ang):
426
----------------------------------------
427
Tot 0.000080 0.010223 0.000081
428
----------------------------------------
430
Res 0.448791 sqrt( Sum f_i^2 / 3N )
431
----------------------------------------
432
Max 0.782424 constrained
434
Stress-tensor-Voigt (kbar): -479.81 -479.67 -479.81 -0.00 0.00 -22.98
435
Target enthalpy (eV/cell) -194.6894
437
* Maximum dynamic memory allocated = 4 MB
439
siesta: ==============================
444
==============================
446
outcell: Unit cell vectors (Ang):
447
0.000000 2.715000 2.715000
448
2.715000 0.000000 2.715000
449
2.715000 2.715000 0.000000
451
outcell: Cell vector modules (Ang) : 3.839590 3.839590 3.839590
452
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
453
outcell: Cell volume (Ang**3) : 40.0258
455
siesta: Eharris(eV) = -194.932993
458
siesta: Eharris(eV) = -194.932993
461
siesta: Atomic forces (eV/Ang):
462
----------------------------------------
463
Tot 0.000081 0.000081 -0.010059
464
----------------------------------------
466
Res 0.448744 sqrt( Sum f_i^2 / 3N )
467
----------------------------------------
468
Max 0.782260 constrained
470
Stress-tensor-Voigt (kbar): -479.81 -479.81 -479.67 22.98 -0.00 -0.00
471
Target enthalpy (eV/cell) -194.6894
473
* Maximum dynamic memory allocated = 4 MB
475
siesta: ==============================
480
==============================
482
outcell: Unit cell vectors (Ang):
483
0.000000 2.715000 2.715000
484
2.715000 0.000000 2.715000
485
2.715000 2.715000 0.000000
487
outcell: Cell vector modules (Ang) : 3.839590 3.839590 3.839590
488
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
489
outcell: Cell volume (Ang**3) : 40.0258
491
siesta: Eharris(eV) = -194.932993
494
siesta: Eharris(eV) = -194.932993
497
siesta: Atomic forces (eV/Ang):
498
----------------------------------------
499
Tot 0.000081 0.000081 0.010222
500
----------------------------------------
502
Res 0.448792 sqrt( Sum f_i^2 / 3N )
503
----------------------------------------
504
Max 0.782424 constrained
506
Stress-tensor-Voigt (kbar): -479.81 -479.81 -479.67 -22.98 0.00 -0.00
507
Target enthalpy (eV/cell) -194.6894
509
* Maximum dynamic memory allocated = 4 MB
511
siesta: ==============================
516
==============================
518
outcell: Unit cell vectors (Ang):
519
0.000000 2.715000 2.715000
520
2.715000 0.000000 2.715000
521
2.715000 2.715000 0.000000
523
outcell: Cell vector modules (Ang) : 3.839590 3.839590 3.839590
524
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
525
outcell: Cell volume (Ang**3) : 40.0258
527
siesta: Eharris(eV) = -194.932994
530
siesta: Eharris(eV) = -194.932994
533
siesta: Atomic forces (eV/Ang):
534
----------------------------------------
535
Tot -0.010141 -0.000000 0.000000
536
----------------------------------------
538
Res 0.448767 sqrt( Sum f_i^2 / 3N )
539
----------------------------------------
540
Max 0.782341 constrained
542
Stress-tensor-Voigt (kbar): -479.67 -479.81 -479.81 -0.00 -22.98 -0.00
543
Target enthalpy (eV/cell) -194.6894
545
* Maximum dynamic memory allocated = 4 MB
547
siesta: ==============================
552
==============================
554
outcell: Unit cell vectors (Ang):
555
0.000000 2.715000 2.715000
556
2.715000 0.000000 2.715000
557
2.715000 2.715000 0.000000
559
outcell: Cell vector modules (Ang) : 3.839590 3.839590 3.839590
560
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
561
outcell: Cell volume (Ang**3) : 40.0258
563
siesta: Eharris(eV) = -194.932993
566
siesta: Eharris(eV) = -194.932993
569
siesta: Atomic forces (eV/Ang):
570
----------------------------------------
571
Tot 0.010141 0.000001 -0.000000
572
----------------------------------------
574
Res 0.448767 sqrt( Sum f_i^2 / 3N )
575
----------------------------------------
576
Max 0.782341 constrained
578
Stress-tensor-Voigt (kbar): -479.67 -479.81 -479.81 -0.00 22.98 -0.00
579
Target enthalpy (eV/cell) -194.6894
581
* Maximum dynamic memory allocated = 4 MB
583
siesta: ==============================
588
==============================
590
outcell: Unit cell vectors (Ang):
591
0.000000 2.715000 2.715000
592
2.715000 0.000000 2.715000
593
2.715000 2.715000 0.000000
595
outcell: Cell vector modules (Ang) : 3.839590 3.839590 3.839590
596
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
597
outcell: Cell volume (Ang**3) : 40.0258
599
siesta: Eharris(eV) = -194.932993
602
siesta: Eharris(eV) = -194.932993
605
siesta: Atomic forces (eV/Ang):
606
----------------------------------------
607
Tot 0.000000 -0.010141 -0.000000
608
----------------------------------------
610
Res 0.448767 sqrt( Sum f_i^2 / 3N )
611
----------------------------------------
612
Max 0.782341 constrained
614
Stress-tensor-Voigt (kbar): -479.81 -479.67 -479.81 -0.00 -0.00 -22.98
615
Target enthalpy (eV/cell) -194.6894
617
* Maximum dynamic memory allocated = 4 MB
619
siesta: ==============================
624
==============================
626
outcell: Unit cell vectors (Ang):
627
0.000000 2.715000 2.715000
628
2.715000 0.000000 2.715000
629
2.715000 2.715000 0.000000
631
outcell: Cell vector modules (Ang) : 3.839590 3.839590 3.839590
632
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
633
outcell: Cell volume (Ang**3) : 40.0258
635
siesta: Eharris(eV) = -194.932993
638
siesta: Eharris(eV) = -194.932993
641
siesta: Atomic forces (eV/Ang):
642
----------------------------------------
643
Tot 0.000000 0.010141 0.000001
644
----------------------------------------
646
Res 0.448767 sqrt( Sum f_i^2 / 3N )
647
----------------------------------------
648
Max 0.782341 constrained
650
Stress-tensor-Voigt (kbar): -479.81 -479.67 -479.81 -0.00 0.00 22.98
651
Target enthalpy (eV/cell) -194.6894
653
* Maximum dynamic memory allocated = 4 MB
655
siesta: ==============================
660
==============================
662
outcell: Unit cell vectors (Ang):
663
0.000000 2.715000 2.715000
664
2.715000 0.000000 2.715000
665
2.715000 2.715000 0.000000
667
outcell: Cell vector modules (Ang) : 3.839590 3.839590 3.839590
668
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
669
outcell: Cell volume (Ang**3) : 40.0258
671
siesta: Eharris(eV) = -194.932993
674
siesta: Eharris(eV) = -194.932993
677
siesta: Atomic forces (eV/Ang):
678
----------------------------------------
679
Tot 0.000001 -0.000000 -0.010142
680
----------------------------------------
682
Res 0.448767 sqrt( Sum f_i^2 / 3N )
683
----------------------------------------
684
Max 0.782342 constrained
686
Stress-tensor-Voigt (kbar): -479.81 -479.81 -479.67 -22.98 -0.00 0.00
687
Target enthalpy (eV/cell) -194.6894
689
* Maximum dynamic memory allocated = 4 MB
691
siesta: ==============================
696
==============================
698
outcell: Unit cell vectors (Ang):
699
0.000000 2.715000 2.715000
700
2.715000 0.000000 2.715000
701
2.715000 2.715000 0.000000
703
outcell: Cell vector modules (Ang) : 3.839590 3.839590 3.839590
704
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
705
outcell: Cell volume (Ang**3) : 40.0258
707
siesta: Eharris(eV) = -194.932993
710
siesta: Eharris(eV) = -194.932993
713
siesta: Atomic forces (eV/Ang):
714
----------------------------------------
715
Tot 0.000001 0.000001 0.010141
716
----------------------------------------
718
Res 0.448767 sqrt( Sum f_i^2 / 3N )
719
----------------------------------------
720
Max 0.782341 constrained
722
Stress-tensor-Voigt (kbar): -479.81 -479.81 -479.67 22.98 0.00 -0.00
723
Target enthalpy (eV/cell) -194.6894
725
* Maximum dynamic memory allocated = 4 MB
727
siesta: Program's energy decomposition (eV):
728
siesta: Eions = 380.802124
729
siesta: Ena = 115.501483
730
siesta: Ekin = 115.577902
731
siesta: Enl = 29.935837
732
siesta: DEna = -8.120549
733
siesta: DUscf = 1.765896
734
siesta: DUext = 0.000000
735
siesta: Exc = -68.547879
736
siesta: eta*DQ = 0.000000
737
siesta: Emadel = 0.000000
738
siesta: Emeta = 0.000000
739
siesta: Emolmec = 0.000000
740
siesta: Ekinion = 0.000000
741
siesta: Eharris = -194.932993
742
siesta: Etot = -194.689433
743
siesta: FreeEng = -194.689433
745
siesta: Final energy (eV):
746
siesta: Kinetic = 115.577902
747
siesta: Hartree = 23.678156
748
siesta: Ext. field = 0.000000
749
siesta: Exch.-corr. = -68.547879
750
siesta: Ion-electron = -120.258615
751
siesta: Ion-ion = -145.138997
752
siesta: Ekinion = 0.000000
753
siesta: Total = -194.689433
755
siesta: Atomic forces (eV/Ang):
756
siesta: 1 0.000001 0.000000 0.782341
757
siesta: 2 -0.000000 0.000001 -0.772200
758
siesta: ----------------------------------------
759
siesta: Tot 0.000001 0.000001 0.010141
761
siesta: Stress tensor (static) (eV/Ang**3):
762
siesta: -0.299468 0.014341 -0.000000
763
siesta: 0.014341 -0.299468 0.000000
764
siesta: -0.000000 0.000000 -0.299383
766
siesta: Cell volume = 40.025752 Ang**3
768
siesta: Pressure (static):
769
siesta: Solid Molecule Units
770
siesta: 0.00326128 0.00335847 Ry/Bohr**3
771
siesta: 0.29943952 0.30836375 eV/Ang**3
772
siesta: 479.76018441 494.05853840 kBar
774
* Maximum dynamic memory allocated : Node 0 = 4 MB
776
* Maximum memory occured during ranger
778
timer: CPU execution times:
779
timer: Routine Calls Time/call Tot.time %
780
timer: siesta 1 23.294 23.294 100.00
781
timer: Setup 1 0.338 0.338 1.45
782
timer: bands 1 0.001 0.001 0.00
783
timer: writewave 1 0.003 0.003 0.01
784
timer: KSV_init 1 0.000 0.000 0.00
785
timer: IterMD 13 1.765 22.941 98.48
786
timer: hsparse 14 0.003 0.049 0.21
787
timer: overfsm 26 0.003 0.090 0.39
788
timer: IterSCF 13 0.423 5.496 23.59
789
timer: kinefsm 26 0.003 0.084 0.36
790
timer: nlefsm 26 0.016 0.409 1.76
791
timer: DHSCF 26 0.853 22.184 95.23
792
timer: DHSCF1 1 0.130 0.130 0.56
793
timer: DHSCF2 13 0.249 3.242 13.91
794
timer: REORD 234 0.000 0.022 0.09
795
timer: POISON 39 0.004 0.159 0.68
796
timer: DHSCF3 26 0.138 3.581 15.37
797
timer: rhoofd 26 0.065 1.702 7.31
798
timer: cellXC 39 0.032 1.247 5.35
799
timer: vmat 26 0.034 0.885 3.80
800
timer: diagon 13 0.001 0.010 0.04
801
timer: rdiag 13 0.000 0.006 0.03
802
timer: rdiag1 13 0.000 0.001 0.00
803
timer: rdiag2 13 0.000 0.002 0.01
804
timer: rdiag3 13 0.000 0.000 0.00
805
timer: rdiag4 13 0.000 0.000 0.00
806
timer: MolMec 26 0.000 0.000 0.00
807
timer: DHSCF4 13 1.171 15.223 65.35
808
timer: dfscf 13 0.908 11.800 50.65
809
timer: optical 1 0.000 0.000 0.00
812
elaps: ELAPSED times:
813
elaps: Routine Calls Time/call Tot.time %
814
elaps: siesta 1 23.299 23.299 100.00
815
elaps: Setup 1 0.339 0.339 1.46
816
elaps: bands 1 0.001 0.001 0.01
817
elaps: writewave 1 0.002 0.002 0.01
818
elaps: KSV_init 1 0.001 0.001 0.00
819
elaps: IterMD 13 1.765 22.943 98.47
820
elaps: hsparse 14 0.003 0.047 0.20
821
elaps: overfsm 26 0.004 0.092 0.39
822
elaps: IterSCF 13 0.423 5.495 23.59
823
elaps: kinefsm 26 0.003 0.082 0.35
824
elaps: nlefsm 26 0.016 0.410 1.76
825
elaps: DHSCF 26 0.853 22.189 95.23
826
elaps: DHSCF1 1 0.130 0.130 0.56
827
elaps: DHSCF2 13 0.250 3.244 13.92
828
elaps: REORD 234 0.000 0.025 0.11
829
elaps: POISON 39 0.004 0.162 0.70
830
elaps: DHSCF3 26 0.138 3.582 15.38
831
elaps: rhoofd 26 0.065 1.699 7.29
832
elaps: cellXC 39 0.032 1.248 5.36
833
elaps: vmat 26 0.034 0.888 3.81
834
elaps: diagon 13 0.001 0.009 0.04
835
elaps: rdiag 13 0.000 0.006 0.03
836
elaps: rdiag1 13 0.000 0.000 0.00
837
elaps: rdiag2 13 0.000 0.000 0.00
838
elaps: rdiag3 13 0.000 0.001 0.01
839
elaps: rdiag4 13 0.000 0.000 0.00
840
elaps: MolMec 26 0.000 0.000 0.00
841
elaps: DHSCF4 13 1.171 15.223 65.34
842
elaps: dfscf 13 0.908 11.800 50.65
843
elaps: optical 1 0.001 0.001 0.00
845
>> End of run: 29-JAN-2007 17:58:36