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- Committer: Alberto Garcia
- Date: 2005-10-04 13:49:31 UTC
- mfrom: (unknown (missing))
- Revision ID: Arch-1:siesta@uam.es--2005%siesta-devel--reference--1.4--patch-13
New kind of structure input -- constant-volume variable-cell - no sig
* Using the option UseStructFile, the structural information will be
read from SiestaLabel.STRUCT_IN. This option is incompatible with
UseSaveXV, and will prevail.
* Siesta now always produces a SiestaLabel.STRUCT_OUT file.
The .STRUCT_XX files have the cell vectors in Ang and the atomic
positions in atomic coordinates.
* The option MD.ConstantVolume will result in a constant-volume
variable-cell simulation (i.e., only the cell shape and the atomic
positions change).
* After every MD or relaxation step, Siesta now writes the "enthalpy"
E+pV, where p is actually the target pressure.
* New tests: var_cell and constant_volume.
* Changed si test to use the new UseStructFile feature.
* Removed "sig" fossils from source.
* Using the option UseStructFile, the structural information will be
read from SiestaLabel.STRUCT_IN. This option is incompatible with
UseSaveXV, and will prevail.
* Siesta now always produces a SiestaLabel.STRUCT_OUT file.
The .STRUCT_XX files have the cell vectors in Ang and the atomic
positions in atomic coordinates.
* The option MD.ConstantVolume will result in a constant-volume
variable-cell simulation (i.e., only the cell shape and the atomic
positions change).
* After every MD or relaxation step, Siesta now writes the "enthalpy"
E+pV, where p is actually the target pressure.
* New tests: var_cell and constant_volume.
* Changed si test to use the new UseStructFile feature.
* Removed "sig" fossils from source.
- files added:
- Src/Tests/Outs/constant_volume.out
- Src/Tests/constant_volume
- Src/Tests/var_cell
- files removed:
- Src/Tests/Sigs
- files modified:
- Docs/siesta.ind
added
removed
Src/Tests/Outs/var_cell.out
1
Siesta Version (Arch framework):
2
agarcia@siesta.arch--2005/siesta-devel--agarcia--1.4--patch-69
3
Architecture : macosx-nag-cdf
4
Compiler flags: f95 -O -g -dcfuns -dusty
5
SERIAL version
6
7
* Running in serial mode
8
>> Start of run: 8-SEP-2005 11:59:22
9
10
***********************
11
* WELCOME TO SIESTA *
12
***********************
13
14
reinit: Reading from standard input
15
************************** Dump of input data file ****************************
16
#
17
# MgCO3 in primitive cell. SZ. Variable cell
18
#
19
SystemName MgCo3 R-3c test -- SZ, 100 R -- variable cell at 100 Gpa
20
SystemLabel mgco3
21
NumberOfSpecies 3
22
NumberOfAtoms 10
23
%block ChemicalSpeciesLabel
24
1 12 Mg
25
2 6 C
26
3 8 O
27
%endblock ChemicalSpeciesLabel
28
PAO.BasisSize SZ
29
# Rhombohedral primitive cell
30
# (HEX 3-fold cell had A=4.635 and C=15.023, so alpha=48.179 degrees
31
# and a=5.67783 Ang)
32
LatticeConstant 5.67783 Ang
33
%block LatticeParameters
34
1.0 1.0 1.0 48.179 48.179 48.179
35
%endblock LatticeParameters
36
AtomicCoordinatesFormat Fractional
37
%block AtomicCoordinatesAndAtomicSpecies
38
0.0 0.0 0.0 1
39
0.5 0.5 0.5 1
40
0.25 0.25 0.25 2
41
-0.25 -0.25 -0.25 2
42
0.5274 -0.0274 0.25 3
43
0.25 0.5274 -0.0274 3
44
-0.0274 0.25 0.5274 3
45
-0.5274 0.0274 -0.25 3
46
-0.25 -0.5274 0.0274 3
47
0.0274 -0.25 -0.5274 3
48
%endblock AtomicCoordinatesAndAtomicSpecies
49
kgrid_cutoff 15.0 Ang
50
Solution.Method diagon
51
MeshCutoff 100 Ry
52
DM.NumberBroyden 4
53
DM.UseSaveDM T
54
DM.MixingWeight 0.1 # New DM amount for next SCF cycle
55
DM.Tolerance 1.d-4 # Tolerance in maximum difference
56
# between input and output DM
57
MaxSCFIterations 20
58
WriteCoorStep .true.
59
WriteForces .true.
60
MD.TypeOfRun CG
61
MD.Variable-Cell T
62
MD.Target-pressure 100.0 GPa
63
MD.Num-CG-steps 5
64
MD.Max-Stress-Tol 2.0 GPa
65
************************** End of input data file *****************************
66
67
reinit: -----------------------------------------------------------------------
68
reinit: System Name: MgCo3 R-3c test -- SZ, 100 R -- variable cell at 100 Gpa
69
reinit: -----------------------------------------------------------------------
70
reinit: System Label: mgco3
71
reinit: -----------------------------------------------------------------------
72
73
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
74
Species number: 1 Label: Mg Atomic number: 12
75
Species number: 2 Label: C Atomic number: 6
76
Species number: 3 Label: O Atomic number: 8
77
Ground state valence configuration: 3s02
78
Reading pseudopotential information in formatted form from Mg.psf
79
Ground state valence configuration: 2s02 2p02
80
Reading pseudopotential information in formatted form from C.psf
81
Ground state valence configuration: 2s02 2p04
82
Reading pseudopotential information in formatted form from O.psf
83
For Mg, standard SIESTA heuristics set lmxkb to 1
84
(one more than the basis l, including polarization orbitals).
85
Use PS.lmax or PS.KBprojectors blocks to override.
86
For C, standard SIESTA heuristics set lmxkb to 2
87
(one more than the basis l, including polarization orbitals).
88
Use PS.lmax or PS.KBprojectors blocks to override.
89
For O, standard SIESTA heuristics set lmxkb to 2
90
(one more than the basis l, including polarization orbitals).
91
Use PS.lmax or PS.KBprojectors blocks to override.
92
93
<basis_specs>
94
===============================================================================
95
Mg Z= 12 Mass= 24.310 Charge= 0.0000
96
Lmxo=0 Lmxkb=1 BasisType=split Semic=F
97
L=0 Nsemic=0 Cnfigmx=3
98
n=1 nzeta=1 polorb=0
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
===============================================================================
107
</basis_specs>
108
109
atom: Called for Mg (Z = 12)
110
111
read_vps: Pseudopotential generation method:
112
read_vps: ATM3 Troullier-Martins
113
114
read_vps: Valence configuration (pseudopotential and basis set generation):
115
3s( 2.00) rc: 2.59
116
3p( 0.00) rc: 2.59
117
Total valence charge: 2.00000
118
119
xc_check: Exchange-correlation functional:
120
xc_check: Ceperley-Alder
121
V l=0 = -2*Zval/r beyond r= 3.5878
122
V l=1 = -2*Zval/r beyond r= 3.5878
123
All V_l potentials equal beyond r= 2.5600
124
This should be close to max(r_c) in ps generation
125
All pots = -2*Zval/r beyond r= 3.5878
126
Using large-core scheme for Vlocal
127
128
atom: Estimated core radius 3.58779
129
130
atom: Including non-local core corrections could be a good idea
131
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.91588
132
atom: Maximum radius for r*vlocal+2*Zval: 3.63292
133
GHOST: No ghost state for L = 0
134
GHOST: No ghost state for L = 1
135
136
KBgen: Kleinman-Bylander projectors:
137
l= 0 rc= 2.657845 el= -0.351328 Ekb= 2.184400 kbcos= 0.257081
138
l= 1 rc= 2.657845 el= -0.101748 Ekb= 0.525536 kbcos= 0.270508
139
140
KBgen: Total number of Kleinman-Bylander projectors: 4
141
atom: -------------------------------------------------------------------------
142
143
atom: SANKEY-TYPE ORBITALS:
144
145
SPLIT: Orbitals with angular momentum L= 0
146
147
SPLIT: Basis orbitals for state 3s
148
149
SPLIT: PAO cut-off radius determinated from an
150
SPLIT: energy shift= 0.020000 Ry
151
152
izeta = 1
153
lambda = 1.000000
154
rc = 6.619780
155
energy = -0.332103
156
kinetic = 0.289627
157
potential(screened) = -0.621729
158
potential(ionic) = -1.387191
159
atom: Total number of Sankey-type orbitals: 1
160
161
atm_pop: Valence configuration(local Pseudopot. screening):
162
3s( 2.00)
163
Vna: chval, zval: 2.00000 2.00000
164
165
Vna: Cut-off radius for the neutral-atom potential: 6.619780
166
167
atom: _________________________________________________________________________
168
169
<basis_specs>
170
===============================================================================
171
C Z= 6 Mass= 12.010 Charge= 0.0000
172
Lmxo=1 Lmxkb=2 BasisType=split Semic=F
173
L=0 Nsemic=0 Cnfigmx=2
174
n=1 nzeta=1 polorb=0
175
vcte: 0.0000
176
rinn: 0.0000
177
rcs: 0.0000
178
lambdas: 1.0000
179
L=1 Nsemic=0 Cnfigmx=2
180
n=1 nzeta=1 polorb=0
181
vcte: 0.0000
182
rinn: 0.0000
183
rcs: 0.0000
184
lambdas: 1.0000
185
-------------------------------------------------------------------------------
186
L=0 Nkbl=1 erefs: 0.17977+309
187
L=1 Nkbl=1 erefs: 0.17977+309
188
L=2 Nkbl=1 erefs: 0.17977+309
189
===============================================================================
190
</basis_specs>
191
192
atom: Called for C (Z = 6)
193
194
read_vps: Pseudopotential generation method:
195
read_vps: ATM3 Troullier-Martins
196
197
read_vps: Valence configuration (pseudopotential and basis set generation):
198
2s( 2.00) rc: 1.49
199
2p( 2.00) rc: 1.52
200
3d( 0.00) rc: 1.58
201
Total valence charge: 4.00000
202
203
xc_check: Exchange-correlation functional:
204
xc_check: Ceperley-Alder
205
V l=0 = -2*Zval/r beyond r= 1.4666
206
V l=1 = -2*Zval/r beyond r= 1.5038
207
V l=2 = -2*Zval/r beyond r= 1.5612
208
All V_l potentials equal beyond r= 1.5612
209
This should be close to max(r_c) in ps generation
210
All pots = -2*Zval/r beyond r= 1.5612
211
212
VLOCAL1: 99.0% of the norm of Vloc inside 17.809 Ry
213
VLOCAL1: 99.9% of the norm of Vloc inside 40.586 Ry
214
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.88329
215
atom: Maximum radius for r*vlocal+2*Zval: 1.62091
216
GHOST: No ghost state for L = 0
217
GHOST: No ghost state for L = 1
218
GHOST: No ghost state for L = 2
219
220
KBgen: Kleinman-Bylander projectors:
221
l= 0 rc= 1.747182 el= -1.001947 Ekb= 5.181700 kbcos= 0.300603
222
l= 1 rc= 1.747182 el= -0.398598 Ekb= -4.328763 kbcos= -0.367074
223
l= 2 rc= 1.955272 el= 0.002326 Ekb= -1.016175 kbcos= -0.009979
224
225
KBgen: Total number of Kleinman-Bylander projectors: 9
226
atom: -------------------------------------------------------------------------
227
228
atom: SANKEY-TYPE ORBITALS:
229
230
SPLIT: Orbitals with angular momentum L= 0
231
232
SPLIT: Basis orbitals for state 2s
233
234
SPLIT: PAO cut-off radius determinated from an
235
SPLIT: energy shift= 0.020000 Ry
236
237
izeta = 1
238
lambda = 1.000000
239
rc = 4.191849
240
energy = -0.983897
241
kinetic = 0.886956
242
potential(screened) = -1.870853
243
potential(ionic) = -5.479661
244
245
SPLIT: Orbitals with angular momentum L= 1
246
247
SPLIT: Basis orbitals for state 2p
248
249
SPLIT: PAO cut-off radius determinated from an
250
SPLIT: energy shift= 0.020000 Ry
251
252
izeta = 1
253
lambda = 1.000000
254
rc = 4.870301
255
energy = -0.379093
256
kinetic = 2.545357
257
potential(screened) = -2.924450
258
potential(ionic) = -6.433151
259
atom: Total number of Sankey-type orbitals: 4
260
261
atm_pop: Valence configuration(local Pseudopot. screening):
262
2s( 2.00)
263
2p( 2.00)
264
Vna: chval, zval: 4.00000 4.00000
265
266
Vna: Cut-off radius for the neutral-atom potential: 4.870301
267
268
atom: _________________________________________________________________________
269
270
<basis_specs>
271
===============================================================================
272
O Z= 8 Mass= 16.000 Charge= 0.0000
273
Lmxo=1 Lmxkb=2 BasisType=split Semic=F
274
L=0 Nsemic=0 Cnfigmx=2
275
n=1 nzeta=1 polorb=0
276
vcte: 0.0000
277
rinn: 0.0000
278
rcs: 0.0000
279
lambdas: 1.0000
280
L=1 Nsemic=0 Cnfigmx=2
281
n=1 nzeta=1 polorb=0
282
vcte: 0.0000
283
rinn: 0.0000
284
rcs: 0.0000
285
lambdas: 1.0000
286
-------------------------------------------------------------------------------
287
L=0 Nkbl=1 erefs: 0.17977+309
288
L=1 Nkbl=1 erefs: 0.17977+309
289
L=2 Nkbl=1 erefs: 0.17977+309
290
===============================================================================
291
</basis_specs>
292
293
atom: Called for O (Z = 8)
294
295
read_vps: Pseudopotential generation method:
296
read_vps: ATM3 Troullier-Martins
297
298
read_vps: Valence configuration (pseudopotential and basis set generation):
299
2s( 2.00) rc: 1.14
300
2p( 4.00) rc: 1.14
301
3d( 0.00) rc: 1.14
302
Total valence charge: 6.00000
303
304
xc_check: Exchange-correlation functional:
305
xc_check: Ceperley-Alder
306
V l=0 = -2*Zval/r beyond r= 1.1278
307
V l=1 = -2*Zval/r beyond r= 1.1278
308
V l=2 = -2*Zval/r beyond r= 1.1278
309
All V_l potentials equal beyond r= 1.1278
310
This should be close to max(r_c) in ps generation
311
All pots = -2*Zval/r beyond r= 1.1278
312
313
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
314
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
315
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
316
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
317
GHOST: No ghost state for L = 0
318
GHOST: No ghost state for L = 1
319
GHOST: No ghost state for L = 2
320
321
KBgen: Kleinman-Bylander projectors:
322
l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910
323
l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047
324
l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484
325
326
KBgen: Total number of Kleinman-Bylander projectors: 9
327
atom: -------------------------------------------------------------------------
328
329
atom: SANKEY-TYPE ORBITALS:
330
331
SPLIT: Orbitals with angular momentum L= 0
332
333
SPLIT: Basis orbitals for state 2s
334
335
SPLIT: PAO cut-off radius determinated from an
336
SPLIT: energy shift= 0.020000 Ry
337
338
izeta = 1
339
lambda = 1.000000
340
rc = 3.305093
341
energy = -1.723766
342
kinetic = 1.614911
343
potential(screened) = -3.338677
344
potential(ionic) = -11.304675
345
346
SPLIT: Orbitals with angular momentum L= 1
347
348
SPLIT: Basis orbitals for state 2p
349
350
SPLIT: PAO cut-off radius determinated from an
351
SPLIT: energy shift= 0.020000 Ry
352
353
izeta = 1
354
lambda = 1.000000
355
rc = 3.937239
356
energy = -0.658841
357
kinetic = 5.005986
358
potential(screened) = -5.664827
359
potential(ionic) = -13.452360
360
atom: Total number of Sankey-type orbitals: 4
361
362
atm_pop: Valence configuration(local Pseudopot. screening):
363
2s( 2.00)
364
2p( 4.00)
365
Vna: chval, zval: 6.00000 6.00000
366
367
Vna: Cut-off radius for the neutral-atom potential: 3.937239
368
369
atom: _________________________________________________________________________
370
371
prinput: Basis input ----------------------------------------------------------
372
373
PAO.BasisType split
374
375
%block ChemicalSpeciesLabel
376
1 12 Mg # Species index, atomic number, species label
377
2 6 C # Species index, atomic number, species label
378
3 8 O # Species index, atomic number, species label
379
%endblock ChemicalSpeciesLabel
380
381
%block PAO.Basis # Define Basis set
382
Mg 1 # Species label, number of l-shells
383
n=3 0 1 # n, l, Nzeta
384
6.620
385
1.000
386
C 2 # Species label, number of l-shells
387
n=2 0 1 # n, l, Nzeta
388
4.192
389
1.000
390
n=2 1 1 # n, l, Nzeta
391
4.870
392
1.000
393
O 2 # Species label, number of l-shells
394
n=2 0 1 # n, l, Nzeta
395
3.305
396
1.000
397
n=2 1 1 # n, l, Nzeta
398
3.937
399
1.000
400
%endblock PAO.Basis
401
402
prinput: ----------------------------------------------------------------------
403
404
405
siesta: ******************** Simulation parameters ****************************
406
siesta:
407
siesta: The following are some of the parameters of the simulation.
408
siesta: A complete list of the parameters used, including defect values,
409
siesta: can be found in file out.fdf
410
siesta:
411
coor: Atomic-coordinates input format = Fractional
412
redata: Number of spin components = 1
413
redata: Long output = F
414
redata: Number of Atomic Species = 3
415
redata: Charge density info will appear in .RHO file
416
redata: Write Mulliken Pop. = NO
417
redata: Mesh Cutoff = 100.0000 Ry
418
redata: Net charge of the system = 0.0000 |e|
419
redata: Max. number of SCF Iter = 20
420
redata: Broyden mixing with 4 saved histories.
421
redata: Mix DM in first SCF step ? = F
422
redata: Write Pulay info on disk? = F
423
redata: New DM Mixing Weight = 0.1000
424
redata: New DM Occupancy tolerance = 0.000000000001
425
redata: No kicks to SCF
426
redata: DM Mixing Weight for Kicks = 0.5000
427
redata: DM Tolerance for SCF = 0.000100
428
redata: Using Saved Data (generic) = F
429
redata: Use continuation files for DM = T
430
redata: Neglect nonoverlap interactions = F
431
redata: Method of Calculation = Diagonalization
432
redata: Divide and Conquer = F
433
redata: Electronic Temperature = 0.0019 Ry
434
redata: Fix the spin of the system = F
435
redata: Dynamics option = CG coord. optimization
436
redata: Variable cell = T
437
redata: Use continuation files for CG = F
438
redata: Maximum number of CG moves = 5
439
redata: Max atomic displ per move = 0.2000 Bohr
440
redata: Force tolerance = 0.0016 Ry/Bohr
441
redata: Stress tolerance = 2.0000 GPa
442
redata: ***********************************************************************
443
444
siesta: Atomic coordinates (Bohr) and species
445
siesta: 0.00000 0.00000 0.00000 1 1
446
siesta: 12.51930 5.59740 3.66414 1 2
447
siesta: 6.25965 2.79870 1.83207 2 3
448
siesta: -6.25965 -2.79870 -1.83207 2 4
449
siesta: 7.25136 0.58061 1.83207 3 5
450
siesta: 6.25965 4.12944 -0.20079 3 6
451
siesta: 5.26794 3.68605 3.86493 3 7
452
siesta: -7.25136 -0.58061 -1.83207 3 8
453
siesta: -6.25965 -4.12944 0.20079 3 9
454
siesta: -5.26794 -3.68605 -3.86493 3 10
455
456
initatomlists: Number of atoms, orbitals, and projectors: 10 34 80
457
458
siesta: System type = bulk
459
460
siesta: k-grid: Number of k-points = 108
461
siesta: k-grid: Cutoff = 13.905 Ang
462
siesta: k-grid: Supercell and displacements
463
siesta: k-grid: 6 0 0 0.500
464
siesta: k-grid: 0 6 0 0.500
465
siesta: k-grid: 0 0 6 0.500
466
467
superc: Internal auxiliary supercell: 4 x 4 x 4 = 64
468
superc: Number of atoms, orbitals, and projectors: 640 2176 5120
469
470
* Maximum dynamic memory allocated = 1 MB
471
472
siesta: ==============================
473
Begin CG move = 0
474
==============================
475
476
outcoor: Atomic coordinates (fractional):
477
0.00000000 0.00000000 0.00000000 1 Mg 1
478
0.50000000 0.50000000 0.50000000 1 Mg 2
479
0.25000000 0.25000000 0.25000000 2 C 3
480
-0.25000000 -0.25000000 -0.25000000 2 C 4
481
0.52740000 -0.02740000 0.25000000 3 O 5
482
0.25000000 0.52740000 -0.02740000 3 O 6
483
-0.02740000 0.25000000 0.52740000 3 O 7
484
-0.52740000 0.02740000 -0.25000000 3 O 8
485
-0.25000000 -0.52740000 0.02740000 3 O 9
486
0.02740000 -0.25000000 -0.52740000 3 O 10
487
488
superc: Internal auxiliary supercell: 4 x 4 x 4 = 64
489
superc: Number of atoms, orbitals, and projectors: 640 2176 5120
490
491
outcell: Unit cell vectors (Ang):
492
5.677830 0.000000 0.000000
493
3.786009 4.231299 0.000000
494
3.786009 1.692731 3.877957
495
496
outcell: Cell vector modules (Ang) : 5.677830 5.677830 5.677830
497
outcell: Cell angles (23,13,12) (deg): 48.1790 48.1790 48.1790
498
outcell: Cell volume (Ang**3) : 93.1663
499
500
xijorb: WARNING: orbital pair 1 341 is multiply connected
501
502
InitMesh: Mesh cutoff (required, used) = 100.000 112.857 Ry
503
504
InitMesh: MESH = 32 x 32 x 32 = 32768
505
506
* Maximum dynamic memory allocated = 11 MB
507
508
stepf: Fermi-Dirac step function
509
Broyden: No of relevant DM elements: 9604
510
maxit for broyden: 4
511
cycle on maxit: T
512
variable weight: T
513
initial alpha: 0.1000000000000000
514
515
siesta: Program's energy decomposition (eV):
516
siesta: Eions = 5228.674091
517
siesta: Ena = 1092.429478
518
siesta: Ekin = 2100.835149
519
siesta: Enl = -258.044684
520
siesta: DEna = -0.000015
521
siesta: DUscf = 0.000000
522
siesta: DUext = 0.000000
523
siesta: Exc = -683.847183
524
siesta: eta*DQ = 0.000000
525
siesta: Emadel = 0.000000
526
siesta: Ekinion = 0.000000
527
siesta: Eharris = -2966.326602
528
siesta: Etot = -2977.301346
529
siesta: FreeEng = -2977.301346
530
531
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
532
siesta: 1 -2966.3266 -2977.3013 -2977.3013 1.7526 -2.7526
533
timer: Routine,Calls,Time,% = IterSCF 1 9.886 61.37
534
siesta: 2 -2967.0421 -2949.8287 -2949.8287 0.8023 -1.9646
535
siesta: 3 -2963.3586 -2951.3441 -2951.3441 0.6248 -1.8583
536
siesta: 4 -2957.5998 -2954.1342 -2954.1342 0.0411 -2.6459
537
siesta: 5 -2957.5948 -2954.7036 -2954.7036 0.0328 -2.6720
538
siesta: 6 -2957.5851 -2957.2659 -2957.2659 0.0058 -2.7869
539
Cycling the Broyden process...
540
siesta: 7 -2957.5850 -2957.5482 -2957.5482 0.0005 -2.7773
541
Cycling the Broyden process...
542
siesta: 8 -2957.5850 -2957.5746 -2957.5746 0.0001 -2.7772
543
Cycling the Broyden process...
544
siesta: 9 -2957.5850 -2957.5830 -2957.5830 0.0000 -2.7774
545
546
siesta: E_KS(eV) = -2957.5849
547
548
siesta: E_KS - E_eggbox = -2957.5849
549
550
siesta: Atomic forces (eV/Ang):
551
1 -0.000000 -0.000000 0.000000
552
2 -0.000011 -0.000005 -0.000012
553
3 -0.000109 -0.000045 -0.000108
554
4 -0.000123 0.000059 -0.000088
555
5 3.197744 -7.152145 -0.000008
556
6 0.000000 4.290938 -6.554897
557
7 -3.197729 2.861217 6.554888
558
8 -3.197748 7.152147 0.000008
559
9 -0.000002 -4.290942 6.554903
560
10 3.197737 -2.861214 -6.554902
561
----------------------------------------
562
Tot -0.000243 0.000008 -0.000217
563
----------------------------------------
564
Max 7.152147
565
Res 3.503678 sqrt( Sum f_i^2 / 3N )
566
----------------------------------------
567
Max 7.152147 constrained
568
569
Stress-tensor-Voigt (kbar): 89.90 -224.88 -269.82 175.90 51.48 115.15
570
Target enthalpy (eV/cell) -2899.4357
571
572
siesta: Stress tensor (static) (eV/Ang**3):
573
0.056113 0.109788 0.071869
574
0.109788 -0.140356 0.032133
575
0.071869 0.032133 -0.168408
576
577
siesta: Pressure (static): 134.93233986 kBar
578
579
siesta: Stress tensor (total) (eV/Ang**3):
580
0.056113 0.109788 0.071869
581
0.109788 -0.140356 0.032133
582
0.071869 0.032133 -0.168408
583
584
siesta: Pressure (total): 134.93233986 kBar
585
586
cgvc: No target stress found, assuming hydrostatic MD.TargetPressure.
587
588
cgvc: Target stress (kBar)
589
cgvc: -1000.000 0.000 0.000
590
cgvc: 0.000 -1000.000 0.000
591
cgvc: 0.000 0.000 -1000.000
592
593
* Maximum dynamic memory allocated = 11 MB
594
595
siesta: ==============================
596
Begin CG move = 1
597
==============================
598
599
outcoor: Atomic coordinates (fractional):
600
-0.00000000 -0.00000000 -0.00000000 1 Mg 1
601
0.49999999 0.49999999 0.49999998 1 Mg 2
602
0.24999990 0.24999991 0.24999986 2 C 3
603
-0.25000011 -0.25000003 -0.25000011 2 C 4
604
0.53023172 -0.03023171 0.25000000 3 O 5
605
0.25000000 0.53023172 -0.03023171 3 O 6
606
-0.03023170 0.25000000 0.53023171 3 O 7
607
-0.53023172 0.03023170 -0.25000000 3 O 8
608
-0.25000000 -0.53023172 0.03023171 3 O 9
609
0.03023171 -0.25000000 -0.53023171 3 O 10
610
611
siesta: k-grid: Number of k-points = 108
612
siesta: k-grid: Cutoff = 13.792 Ang
613
siesta: k-grid: Supercell and displacements
614
siesta: k-grid: 6 0 0 0.500
615
siesta: k-grid: 0 6 0 0.500
616
siesta: k-grid: 0 0 6 0.500
617
618
superc: Internal auxiliary supercell: 4 x 4 x 4 = 64
619
superc: Number of atoms, orbitals, and projectors: 640 2176 5120
620
621
outcell: Unit cell vectors (Ang):
622
5.605459 -0.011680 -0.007646
623
3.729048 4.185154 -0.007646
624
3.729048 1.667264 3.838724
625
626
outcell: Cell vector modules (Ang) : 5.605477 5.605477 5.605477
627
outcell: Cell angles (23,13,12) (deg): 48.4177 48.4177 48.4177
628
outcell: Cell volume (Ang**3) : 90.3661
629
InitMesh: Mesh cutoff (required, used) = 100.000 102.040 Ry
630
631
InitMesh: MESH = 30 x 30 x 30 = 27000
632
633
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
634
siesta: 1 -2957.9070 -2957.9799 -2957.9799 0.0120 -2.9492
635
siesta: 2 -2957.9060 -2957.9046 -2957.9046 0.0071 -2.8690
636
siesta: 3 -2957.9057 -2957.9047 -2957.9047 0.0055 -2.8721
637
siesta: 4 -2957.9054 -2957.9050 -2957.9050 0.0015 -2.8846
638
siesta: 5 -2957.9053 -2957.9052 -2957.9052 0.0000 -2.8880
639
640
siesta: E_KS(eV) = -2957.9052
641
642
siesta: Atomic forces (eV/Ang):
643
1 0.000018 0.000008 0.000000
644
2 0.000019 0.000008 0.000007
645
3 0.000008 0.000003 0.000013
646
4 0.000011 -0.000020 0.000018
647
5 3.005917 -6.723103 -0.000018
648
6 -0.000001 4.033527 -6.161690
649
7 -3.005913 2.689585 6.161677
650
8 -3.005922 6.723108 0.000003
651
9 0.000002 -4.033515 6.161663
652
10 3.005902 -2.689574 -6.161676
653
----------------------------------------
654
Tot 0.000041 0.000028 -0.000004
655
----------------------------------------
656
Max 6.723108
657
Res 3.293497 sqrt( Sum f_i^2 / 3N )
658
----------------------------------------
659
Max 6.723108 constrained
660
661
Stress-tensor-Voigt (kbar): 87.31 -236.05 -282.22 180.70 52.89 118.29
662
Target enthalpy (eV/cell) -2901.5037
663
664
siesta: Stress tensor (static) (eV/Ang**3):
665
0.054495 0.112781 0.073828
666
0.112781 -0.147330 0.033009
667
0.073828 0.033009 -0.176146
668
669
siesta: Pressure (static): 143.65357809 kBar
670
671
siesta: Stress tensor (total) (eV/Ang**3):
672
0.054495 0.112781 0.073828
673
0.112781 -0.147330 0.033009
674
0.073828 0.033009 -0.176146
675
676
siesta: Pressure (total): 143.65357809 kBar
677
678
* Maximum dynamic memory allocated = 11 MB
679
680
siesta: ==============================
681
Begin CG move = 2
682
==============================
683
684
outcoor: Atomic coordinates (fractional):
685
-0.00000000 -0.00000000 -0.00000000 1 Mg 1
686
0.49999997 0.49999997 0.49999996 1 Mg 2
687
0.24999975 0.24999976 0.24999963 2 C 3
688
-0.25000028 -0.25000009 -0.25000029 2 C 4
689
0.53476246 -0.03476243 0.25000000 3 O 5
690
0.25000000 0.53476246 -0.03476245 3 O 6
691
-0.03476243 0.25000001 0.53476245 3 O 7
692
-0.53476247 0.03476243 -0.25000000 3 O 8
693
-0.25000001 -0.53476247 0.03476245 3 O 9
694
0.03476245 -0.25000000 -0.53476246 3 O 10
695
696
siesta: k-grid: Number of k-points = 108
697
siesta: k-grid: Cutoff = 13.610 Ang
698
siesta: k-grid: Supercell and displacements
699
siesta: k-grid: 6 0 0 0.500
700
siesta: k-grid: 0 6 0 0.500
701
siesta: k-grid: 0 0 6 0.500
702
703
superc: Internal auxiliary supercell: 4 x 4 x 4 = 64
704
superc: Number of atoms, orbitals, and projectors: 640 2176 5120
705
706
outcell: Unit cell vectors (Ang):
707
5.489666 -0.030368 -0.019879
708
3.637909 4.111323 -0.019880
709
3.637909 1.626515 3.775952
710
711
outcell: Cell vector modules (Ang) : 5.489786 5.489786 5.489786
712
outcell: Cell angles (23,13,12) (deg): 48.8126 48.8126 48.8126
713
outcell: Cell volume (Ang**3) : 85.9990
714
InitMesh: Mesh cutoff (required, used) = 100.000 106.861 Ry
715
716
InitMesh: MESH = 30 x 30 x 30 = 27000
717
718
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
719
siesta: 1 -2958.5169 -2958.7467 -2958.7467 0.0287 -3.1319
720
siesta: 2 -2958.5139 -2958.5120 -2958.5120 0.0071 -3.0158
721
siesta: 3 -2958.5136 -2958.5121 -2958.5121 0.0055 -3.0194
722
siesta: 4 -2958.5132 -2958.5126 -2958.5126 0.0021 -3.0353
723
siesta: 5 -2958.5131 -2958.5130 -2958.5130 0.0000 -3.0396
724
725
siesta: E_KS(eV) = -2958.5130
726
727
siesta: Atomic forces (eV/Ang):
728
1 0.000013 0.000007 -0.000001
729
2 0.000019 0.000010 0.000005
730
3 0.000017 0.000015 0.000035
731
4 0.000031 -0.000032 0.000028
732
5 2.740821 -6.130200 0.000004
733
6 -0.000005 3.677825 -5.618310
734
7 -2.740825 2.452396 5.618265
735
8 -2.740844 6.130212 0.000007
736
9 -0.000014 -3.677814 5.618266
737
10 2.740821 -2.452409 -5.618291
738
----------------------------------------
739
Tot 0.000032 0.000009 0.000009
740
----------------------------------------
741
Max 6.130212
742
Res 3.003049 sqrt( Sum f_i^2 / 3N )
743
----------------------------------------
744
Max 6.130212 constrained
745
746
Stress-tensor-Voigt (kbar): 37.35 -284.12 -330.02 179.64 52.58 117.59
747
Target enthalpy (eV/cell) -2904.8372
748
749
siesta: Stress tensor (static) (eV/Ang**3):
750
0.023311 0.112121 0.073396
751
0.112121 -0.177332 0.032815
752
0.073396 0.032815 -0.205979
753
754
siesta: Pressure (static): 192.26372695 kBar
755
756
siesta: Stress tensor (total) (eV/Ang**3):
757
0.023311 0.112121 0.073396
758
0.112121 -0.177332 0.032815
759
0.073396 0.032815 -0.205979
760
761
siesta: Pressure (total): 192.26372695 kBar
762
763
* Maximum dynamic memory allocated = 11 MB
764
765
siesta: ==============================
766
Begin CG move = 3
767
==============================
768
769
outcoor: Atomic coordinates (fractional):
770
-0.00000000 -0.00000000 -0.00000000 1 Mg 1
771
0.49999996 0.49999996 0.49999993 1 Mg 2
772
0.24999959 0.24999960 0.24999940 2 C 3
773
-0.25000047 -0.25000014 -0.25000047 2 C 4
774
0.53946498 -0.03946493 0.25000000 3 O 5
775
0.25000000 0.53946497 -0.03946495 3 O 6
776
-0.03946492 0.25000002 0.53946496 3 O 7
777
-0.53946499 0.03946493 -0.25000001 3 O 8
778
-0.25000001 -0.53946499 0.03946496 3 O 9
779
0.03946495 -0.24999999 -0.53946497 3 O 10
780
781
siesta: k-grid: Number of k-points = 108
782
siesta: k-grid: Cutoff = 13.422 Ang
783
siesta: k-grid: Supercell and displacements
784
siesta: k-grid: 6 0 0 0.500
785
siesta: k-grid: 0 6 0 0.500
786
siesta: k-grid: 0 0 6 0.500
787
788
superc: Internal auxiliary supercell: 4 x 4 x 4 = 64
789
superc: Number of atoms, orbitals, and projectors: 640 2176 5120
790
791
outcell: Unit cell vectors (Ang):
792
5.369483 -0.049765 -0.032577
793
3.543315 4.034692 -0.032577
794
3.543315 1.584222 3.710801
795
796
outcell: Cell vector modules (Ang) : 5.369812 5.369812 5.369812
797
outcell: Cell angles (23,13,12) (deg): 49.2400 49.2400 49.2400
798
outcell: Cell volume (Ang**3) : 81.6116
799
InitMesh: Mesh cutoff (required, used) = 100.000 112.235 Ry
800
801
InitMesh: MESH = 30 x 30 x 30 = 27000
802
803
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
804
siesta: 1 -2958.8932 -2959.2886 -2959.2886 0.0658 -3.2459
805
siesta: 2 -2958.8897 -2958.8882 -2958.8882 0.0058 -3.1336
806
siesta: 3 -2958.8895 -2958.8883 -2958.8883 0.0045 -3.1366
807
siesta: 4 -2958.8893 -2958.8888 -2958.8888 0.0020 -3.1504
808
siesta: 5 -2958.8892 -2958.8891 -2958.8891 0.0000 -3.1541
809
810
siesta: E_KS(eV) = -2958.8891
811
812
siesta: Atomic forces (eV/Ang):
813
1 0.000009 0.000006 -0.000004
814
2 0.000020 0.000010 0.000006
815
3 0.000042 -0.000000 0.000049
816
4 0.000045 -0.000053 0.000052
817
5 2.452317 -5.484997 0.000002
818
6 -0.000014 3.290727 -5.027002
819
7 -2.452365 2.194270 5.026935
820
8 -2.452378 5.485029 -0.000005
821
9 -0.000015 -3.290710 5.026919
822
10 2.452337 -2.194274 -5.026957
823
----------------------------------------
824
Tot -0.000002 0.000008 -0.000005
825
----------------------------------------
826
Max 5.485029
827
Res 2.686976 sqrt( Sum f_i^2 / 3N )
828
----------------------------------------
829
Max 5.485029 constrained
830
831
Stress-tensor-Voigt (kbar): -34.63 -355.34 -401.13 179.22 52.45 117.32
832
Target enthalpy (eV/cell) -2907.9517
833
834
siesta: Stress tensor (static) (eV/Ang**3):
835
-0.021614 0.111857 0.073223
836
0.111857 -0.221785 0.032738
837
0.073223 0.032738 -0.250365
838
839
siesta: Pressure (static): 263.70208843 kBar
840
841
siesta: Stress tensor (total) (eV/Ang**3):
842
-0.021614 0.111857 0.073223
843
0.111857 -0.221785 0.032738
844
0.073223 0.032738 -0.250365
845
846
siesta: Pressure (total): 263.70208843 kBar
847
848
* Maximum dynamic memory allocated = 11 MB
849
850
siesta: ==============================
851
Begin CG move = 4
852
==============================
853
854
outcoor: Atomic coordinates (fractional):
855
-0.00000000 -0.00000000 -0.00000000 1 Mg 1
856
0.49999994 0.49999994 0.49999991 1 Mg 2
857
0.24999943 0.24999944 0.24999916 2 C 3
858
-0.25000065 -0.25000020 -0.25000065 2 C 4
859
0.54416750 -0.04416743 0.25000000 3 O 5
860
0.25000000 0.54416749 -0.04416746 3 O 6
861
-0.04416742 0.25000003 0.54416746 3 O 7
862
-0.54416752 0.04416742 -0.25000001 3 O 8
863
-0.25000001 -0.54416751 0.04416746 3 O 9
864
0.04416746 -0.24999999 -0.54416748 3 O 10
865
866
siesta: k-grid: Number of k-points = 108
867
siesta: k-grid: Cutoff = 13.234 Ang
868
siesta: k-grid: Supercell and displacements
869
siesta: k-grid: 6 0 0 0.500
870
siesta: k-grid: 0 6 0 0.500
871
siesta: k-grid: 0 0 6 0.500
872
873
superc: Internal auxiliary supercell: 4 x 4 x 4 = 64
874
superc: Number of atoms, orbitals, and projectors: 640 2176 5120
875
876
outcell: Unit cell vectors (Ang):
877
5.249300 -0.069162 -0.045274
878
3.448722 3.958062 -0.045274
879
3.448722 1.541929 3.645649
880
881
outcell: Cell vector modules (Ang) : 5.249951 5.249951 5.249951
882
outcell: Cell angles (23,13,12) (deg): 49.6867 49.6867 49.6867
883
outcell: Cell volume (Ang**3) : 77.3699
884
InitMesh: Mesh cutoff (required, used) = 100.000 118.025 Ry
885
886
InitMesh: MESH = 30 x 30 x 30 = 27000
887
888
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
889
siesta: 1 -2958.9739 -2959.5510 -2959.5510 0.0196 -3.2936
890
siesta: 2 -2958.9701 -2958.9690 -2958.9690 0.0048 -3.1889
891
siesta: 3 -2958.9700 -2958.9690 -2958.9690 0.0043 -3.1911
892
siesta: 4 -2958.9698 -2958.9695 -2958.9695 0.0017 -3.2028
893
siesta: 5 -2958.9698 -2958.9697 -2958.9697 0.0000 -3.2056
894
895
siesta: E_KS(eV) = -2958.9697
896
897
siesta: Atomic forces (eV/Ang):
898
1 0.000002 0.000005 -0.000005
899
2 0.000023 0.000012 0.000005
900
3 0.000043 0.000027 0.000072
901
4 0.000066 -0.000076 0.000065
902
5 2.096664 -4.689529 0.000000
903
6 -0.000017 2.813477 -4.297961
904
7 -2.096719 1.876027 4.297866
905
8 -2.096732 4.689563 -0.000009
906
9 -0.000027 -2.813444 4.297856
907
10 2.096673 -1.876032 -4.297932
908
----------------------------------------
909
Tot -0.000024 0.000030 -0.000044
910
----------------------------------------
911
Max 4.689563
912
Res 2.297290 sqrt( Sum f_i^2 / 3N )
913
----------------------------------------
914
Max 4.689563 constrained
915
916
Stress-tensor-Voigt (kbar): -129.70 -434.41 -477.92 170.28 49.84 111.46
917
Target enthalpy (eV/cell) -2910.6797
918
919
siesta: Stress tensor (static) (eV/Ang**3):
920
-0.080950 0.106277 0.069570
921
0.106277 -0.271135 0.031105
922
0.069570 0.031105 -0.298289
923
924
siesta: Pressure (static): 347.34182141 kBar
925
926
siesta: Stress tensor (total) (eV/Ang**3):
927
-0.080950 0.106277 0.069570
928
0.106277 -0.271135 0.031105
929
0.069570 0.031105 -0.298289
930
931
siesta: Pressure (total): 347.34182141 kBar
932
933
* Maximum dynamic memory allocated = 11 MB
934
935
siesta: ==============================
936
Begin CG move = 5
937
==============================
938
939
outcoor: Atomic coordinates (fractional):
940
-0.00000000 -0.00000000 -0.00000000 1 Mg 1
941
0.49999992 0.49999992 0.49999988 1 Mg 2
942
0.24999927 0.24999929 0.24999892 2 C 3
943
-0.25000083 -0.25000026 -0.25000084 2 C 4
944
0.54887001 -0.04886992 0.25000000 3 O 5
945
0.25000000 0.54887000 -0.04886996 3 O 6
946
-0.04886991 0.25000004 0.54886997 3 O 7
947
-0.54887004 0.04886992 -0.25000001 3 O 8
948
-0.25000002 -0.54887003 0.04886997 3 O 9
949
0.04886996 -0.24999999 -0.54886999 3 O 10
950
951
siesta: k-grid: Number of k-points = 108
952
siesta: k-grid: Cutoff = 13.046 Ang
953
siesta: k-grid: Supercell and displacements
954
siesta: k-grid: 6 0 0 0.500
955
siesta: k-grid: 0 6 0 0.500
956
siesta: k-grid: 0 0 6 0.500
957
958
superc: Internal auxiliary supercell: 4 x 4 x 4 = 64
959
superc: Number of atoms, orbitals, and projectors: 640 2176 5120
960
961
outcell: Unit cell vectors (Ang):
962
5.129117 -0.088558 -0.057971
963
3.354128 3.881431 -0.057972
964
3.354128 1.499636 3.580497
965
966
outcell: Cell vector modules (Ang) : 5.130209 5.130209 5.130209
967
outcell: Cell angles (23,13,12) (deg): 50.1539 50.1539 50.1539
968
outcell: Cell volume (Ang**3) : 73.2715
969
InitMesh: Mesh cutoff (required, used) = 100.000 124.275 Ry
970
971
InitMesh: MESH = 30 x 30 x 30 = 27000
972
973
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
974
siesta: 1 -2958.6914 -2959.4785 -2959.4785 0.0194 -3.2431
975
siesta: 2 -2958.6873 -2958.6863 -2958.6863 0.0052 -3.1454
976
siesta: 3 -2958.6872 -2958.6864 -2958.6864 0.0046 -3.1470
977
siesta: 4 -2958.6871 -2958.6869 -2958.6869 0.0011 -3.1573
978
siesta: 5 -2958.6871 -2958.6870 -2958.6870 0.0000 -3.1590
979
980
siesta: E_KS(eV) = -2958.6870
981
982
siesta: Atomic forces (eV/Ang):
983
1 -0.000003 0.000002 -0.000008
984
2 0.000026 0.000013 0.000007
985
3 0.000054 0.000014 0.000097
986
4 0.000083 -0.000104 0.000089
987
5 1.705351 -3.814329 0.000006
988
6 -0.000041 2.288395 -3.495858
989
7 -1.705419 1.525896 3.495741
990
8 -1.705439 3.814353 -0.000008
991
9 -0.000029 -2.288362 3.495705
992
10 1.705355 -1.525917 -3.495793
993
----------------------------------------
994
Tot -0.000063 -0.000038 -0.000023
995
----------------------------------------
996
Max 3.814353
997
Res 1.868544 sqrt( Sum f_i^2 / 3N )
998
----------------------------------------
999
Max 3.814353 constrained
1000
1001
Stress-tensor-Voigt (kbar): -259.83 -544.19 -584.79 158.91 46.51 104.02
1002
Target enthalpy (eV/cell) -2912.9551
1003
1004
siesta: Stress tensor (static) (eV/Ang**3):
1005
-0.162169 0.099180 0.064924
1006
0.099180 -0.339654 0.029028
1007
0.064924 0.029028 -0.364994
1008
1009
siesta: Pressure (static): 462.93670333 kBar
1010
1011
siesta: Stress tensor (total) (eV/Ang**3):
1012
-0.162169 0.099180 0.064924
1013
0.099180 -0.339654 0.029028
1014
0.064924 0.029028 -0.364994
1015
1016
siesta: Pressure (total): 462.93670333 kBar
1017
1018
* Maximum dynamic memory allocated = 11 MB
1019
1020
outcoor: Final (unrelaxed) atomic coordinates (fractional):
1021
-0.00000000 -0.00000000 -0.00000000 1 Mg 1
1022
0.49999991 0.49999991 0.49999986 1 Mg 2
1023
0.24999911 0.24999913 0.24999869 2 C 3
1024
-0.25000101 -0.25000031 -0.25000102 2 C 4
1025
0.55357253 -0.05357242 0.25000000 3 O 5
1026
0.25000000 0.55357252 -0.05357247 3 O 6
1027
-0.05357241 0.25000004 0.55357247 3 O 7
1028
-0.55357256 0.05357241 -0.25000002 3 O 8
1029
-0.25000002 -0.55357255 0.05357248 3 O 9
1030
0.05357247 -0.24999999 -0.55357251 3 O 10
1031
1032
outcell: Unit cell vectors (Ang):
1033
5.008934 -0.107955 -0.070669
1034
3.259534 3.804801 -0.070669
1035
3.259534 1.457343 3.515345
1036
1037
outcell: Cell vector modules (Ang) : 5.010595 5.010595 5.010595
1038
outcell: Cell angles (23,13,12) (deg): 50.6430 50.6430 50.6430
1039
outcell: Cell volume (Ang**3) : 69.3139
1040
1041
siesta: Eigenvalues (eV):
1042
ik is eps
1043
1 1 -28.82 -28.04 -25.04 -25.02 -24.84 -24.44 -14.29 -14.12 -14.00 -12.74
1044
-12.72 -11.98 -11.43 -10.82 -8.51 -8.48 -7.94 -7.45 -7.45 -7.03
1045
-6.60 -6.12 -5.93 -5.91 -1.18 -0.03 4.61 6.92 8.35 8.92
1046
10.34 10.50 11.30 12.37
1047
2 1 -28.93 -27.99 -24.99 -24.85 -24.79 -24.51 -14.37 -14.28 -13.78 -13.22
1048
-12.71 -12.21 -11.43 -10.87 -8.50 -8.13 -7.55 -7.43 -7.27 -6.98
1049
-6.79 -6.24 -5.99 -5.71 -1.24 -0.08 3.96 6.99 8.68 9.17
1050
10.43 10.56 11.35 12.26
1051
3 1 -28.85 -28.04 -24.96 -24.91 -24.86 -24.55 -14.39 -14.18 -13.69 -13.02
1052
-12.77 -12.17 -11.35 -10.91 -8.59 -8.52 -7.67 -7.40 -7.29 -6.88
1053
-6.80 -6.29 -5.87 -5.74 -1.15 -0.09 4.30 6.92 8.45 8.96
1054
10.39 10.41 11.44 12.31
1055
4 1 -28.62 -28.17 -25.11 -25.08 -24.82 -24.60 -14.19 -13.63 -13.40 -13.05
1056
-12.74 -12.27 -11.20 -10.99 -9.06 -8.70 -7.98 -7.68 -7.34 -6.91
1057
-6.58 -6.39 -5.78 -5.64 -0.91 -0.16 5.33 6.79 7.97 8.44
1058
10.15 10.24 11.64 12.35
1059
5 1 -28.36 -28.35 -25.26 -25.21 -24.71 -24.66 -13.70 -13.47 -13.17 -13.04
1060
-12.66 -12.33 -11.48 -11.20 -8.96 -8.95 -7.89 -7.79 -7.55 -7.27
1061
-6.47 -6.34 -5.65 -5.61 -0.51 -0.49 6.35 6.60 7.80 7.92
1062
10.03 10.08 12.05 12.07
1063
6 1 -28.59 -28.16 -25.26 -25.13 -24.80 -24.51 -14.12 -13.70 -13.50 -12.90
1064
-12.57 -11.98 -11.24 -11.11 -9.07 -8.62 -8.05 -7.79 -7.45 -7.12
1065
-6.58 -6.22 -5.81 -5.71 -0.91 -0.13 5.75 6.85 7.88 8.33
1066
10.09 10.26 11.58 12.36
1067
7 1 -28.93 -27.99 -24.99 -24.85 -24.79 -24.51 -14.37 -14.28 -13.78 -13.22
1068
-12.71 -12.21 -11.43 -10.87 -8.50 -8.13 -7.55 -7.43 -7.27 -6.98
1069
-6.79 -6.24 -5.99 -5.71 -1.24 -0.08 3.96 6.99 8.68 9.17
1070
10.43 10.56 11.35 12.26
1071
8 1 -29.14 -27.86 -24.88 -24.86 -24.53 -24.41 -14.66 -14.66 -14.00 -13.12
1072
-12.58 -12.41 -11.86 -10.78 -8.18 -7.74 -7.68 -7.27 -7.19 -6.82
1073
-6.67 -6.30 -5.84 -5.59 -1.44 -0.14 2.86 7.04 9.59 9.82
1074
10.79 10.80 11.07 11.98
1075
9 1 -29.14 -27.86 -24.88 -24.86 -24.53 -24.41 -14.66 -14.66 -14.00 -13.12
1076
-12.58 -12.41 -11.86 -10.78 -8.18 -7.74 -7.68 -7.27 -7.19 -6.82
1077
-6.67 -6.30 -5.84 -5.59 -1.44 -0.14 2.86 7.04 9.59 9.82
1078
10.79 10.80 11.07 11.98
1079
10 1 -28.93 -27.99 -24.99 -24.85 -24.79 -24.51 -14.37 -14.28 -13.78 -13.22
1080
-12.71 -12.21 -11.43 -10.87 -8.50 -8.13 -7.55 -7.43 -7.27 -6.98
1081
-6.79 -6.24 -5.99 -5.71 -1.24 -0.08 3.96 6.99 8.68 9.17
1082
10.43 10.56 11.35 12.26
1083
11 1 -28.58 -28.23 -25.10 -25.04 -24.79 -24.67 -14.09 -14.01 -13.15 -12.97
1084
-12.66 -12.24 -11.29 -11.18 -9.03 -8.73 -7.96 -7.64 -7.16 -7.03
1085
-6.60 -6.43 -5.71 -5.66 -0.81 -0.31 5.42 6.61 8.05 8.40
1086
10.15 10.22 11.77 12.16
1087
12 1 -28.58 -28.23 -25.10 -25.04 -24.79 -24.67 -14.09 -14.01 -13.15 -12.97
1088
-12.66 -12.24 -11.29 -11.18 -9.03 -8.73 -7.96 -7.64 -7.16 -7.03
1089
-6.60 -6.43 -5.71 -5.66 -0.81 -0.31 5.42 6.61 8.05 8.40
1090
10.15 10.22 11.77 12.16
1091
13 1 -28.85 -28.04 -24.96 -24.91 -24.86 -24.55 -14.39 -14.18 -13.69 -13.02
1092
-12.77 -12.17 -11.35 -10.91 -8.59 -8.52 -7.67 -7.40 -7.29 -6.88
1093
-6.80 -6.29 -5.87 -5.74 -1.15 -0.09 4.30 6.92 8.45 8.96
1094
10.39 10.41 11.44 12.31
1095
14 1 -29.14 -27.86 -24.88 -24.86 -24.53 -24.41 -14.66 -14.66 -14.00 -13.12
1096
-12.58 -12.41 -11.86 -10.78 -8.18 -7.74 -7.68 -7.27 -7.19 -6.82
1097
-6.67 -6.30 -5.84 -5.59 -1.44 -0.14 2.86 7.04 9.59 9.82
1098
10.79 10.80 11.07 11.98
1099
15 1 -29.23 -27.84 -24.83 -24.83 -24.36 -24.36 -14.93 -14.91 -14.02 -12.83
1100
-12.83 -12.11 -12.11 -10.91 -8.51 -7.48 -7.48 -7.24 -7.24 -6.77
1101
-6.43 -6.43 -5.48 -5.48 -1.57 -0.29 2.31 6.99 10.51 10.60
1102
10.60 10.99 10.99 11.07
1103
16 1 -29.09 -27.94 -24.94 -24.78 -24.51 -24.46 -14.82 -14.76 -13.72 -12.98
1104
-12.63 -12.40 -11.78 -10.91 -8.09 -7.92 -7.46 -7.35 -7.08 -6.85
1105
-6.77 -6.32 -5.98 -5.55 -1.46 -0.24 3.12 6.95 9.50 9.81
1106
10.67 10.80 11.15 11.68
1107
17 1 -28.77 -28.14 -25.11 -24.76 -24.71 -24.70 -14.51 -14.39 -13.12 -13.04
1108
-12.60 -12.13 -11.40 -11.26 -8.67 -8.49 -7.55 -7.40 -7.24 -6.99
1109
-6.76 -6.45 -5.95 -5.66 -1.03 -0.31 4.63 6.88 8.39 8.88
1110
10.27 10.45 11.61 11.94
1111
18 1 -28.47 -28.37 -25.11 -24.94 -24.85 -24.66 -14.44 -14.10 -12.93 -12.77
1112
-12.39 -12.35 -11.36 -11.12 -9.08 -9.02 -7.81 -7.72 -7.22 -6.78
1113
-6.63 -6.49 -5.73 -5.65 -0.70 -0.45 5.89 6.12 8.17 8.28
1114
10.16 10.24 11.77 12.05
1115
19 1 -28.62 -28.17 -25.11 -25.08 -24.82 -24.60 -14.19 -13.63 -13.40 -13.05
1116
-12.74 -12.27 -11.20 -10.99 -9.06 -8.70 -7.98 -7.68 -7.34 -6.91
1117
-6.58 -6.39 -5.78 -5.64 -0.91 -0.16 5.33 6.79 7.97 8.44
1118
10.15 10.24 11.64 12.35
1119
20 1 -28.93 -27.99 -24.99 -24.85 -24.79 -24.51 -14.37 -14.28 -13.78 -13.22
1120
-12.71 -12.21 -11.43 -10.87 -8.50 -8.13 -7.55 -7.43 -7.27 -6.98
1121
-6.79 -6.24 -5.99 -5.71 -1.24 -0.08 3.96 6.99 8.68 9.17
1122
10.43 10.56 11.35 12.26
1123
21 1 -29.09 -27.94 -24.94 -24.78 -24.51 -24.46 -14.82 -14.76 -13.72 -12.98
1124
-12.63 -12.40 -11.78 -10.91 -8.09 -7.92 -7.46 -7.35 -7.08 -6.85
1125
-6.77 -6.32 -5.98 -5.55 -1.46 -0.24 3.12 6.95 9.50 9.81
1126
10.67 10.80 11.15 11.68
1127
22 1 -29.04 -28.00 -24.92 -24.77 -24.66 -24.36 -14.92 -14.76 -13.73 -12.90
1128
-12.41 -12.24 -11.95 -10.90 -8.02 -7.87 -7.58 -7.36 -7.31 -6.77
1129
-6.71 -6.34 -5.82 -5.79 -1.49 -0.28 3.40 6.80 9.39 9.77
1130
10.74 10.82 11.00 11.63
1131
23 1 -28.81 -28.12 -25.08 -24.93 -24.72 -24.47 -14.54 -14.47 -13.55 -12.74
1132
-12.46 -12.08 -11.48 -11.22 -8.51 -8.12 -7.67 -7.58 -7.16 -7.01
1133
-6.81 -6.29 -6.08 -5.77 -1.18 -0.28 4.59 6.85 8.54 9.07
1134
10.35 10.53 11.41 11.93
1135
24 1 -28.47 -28.31 -25.22 -25.10 -24.69 -24.64 -14.28 -13.85 -13.14 -12.67
1136
-12.57 -12.00 -11.70 -11.11 -9.01 -8.79 -7.97 -7.62 -7.45 -6.97
1137
-6.57 -6.40 -5.78 -5.68 -0.62 -0.51 5.95 6.56 8.02 8.21
1138
10.09 10.23 11.91 11.94
1139
25 1 -28.36 -28.35 -25.26 -25.21 -24.71 -24.66 -13.70 -13.47 -13.17 -13.04
1140
-12.66 -12.33 -11.48 -11.20 -8.96 -8.95 -7.89 -7.79 -7.55 -7.27
1141
-6.47 -6.34 -5.65 -5.61 -0.51 -0.49 6.35 6.60 7.80 7.92
1142
10.03 10.08 12.05 12.07
1143
26 1 -28.58 -28.23 -25.10 -25.04 -24.79 -24.67 -14.09 -14.01 -13.15 -12.97
1144
-12.66 -12.24 -11.29 -11.18 -9.03 -8.73 -7.96 -7.64 -7.16 -7.03
1145
-6.60 -6.43 -5.71 -5.66 -0.81 -0.31 5.42 6.61 8.05 8.40
1146
10.15 10.22 11.77 12.16
1147
27 1 -28.77 -28.14 -25.11 -24.76 -24.71 -24.70 -14.51 -14.39 -13.12 -13.04
1148
-12.60 -12.13 -11.40 -11.26 -8.67 -8.49 -7.55 -7.40 -7.24 -6.99
1149
-6.76 -6.45 -5.95 -5.66 -1.03 -0.31 4.63 6.88 8.39 8.88
1150
10.27 10.45 11.61 11.94
1151
28 1 -28.81 -28.12 -25.08 -24.93 -24.72 -24.47 -14.54 -14.47 -13.55 -12.74
1152
-12.46 -12.08 -11.48 -11.22 -8.51 -8.12 -7.67 -7.58 -7.16 -7.01
1153
-6.81 -6.29 -6.08 -5.77 -1.18 -0.28 4.59 6.85 8.54 9.07
1154
10.35 10.53 11.41 11.93
1155
29 1 -28.69 -28.16 -25.21 -25.05 -24.77 -24.39 -14.64 -14.09 -13.61 -12.50
1156
-12.45 -11.70 -11.51 -11.15 -8.43 -8.38 -8.22 -7.58 -7.55 -7.08
1157
-6.59 -6.10 -6.04 -5.97 -1.11 -0.17 5.40 6.75 8.24 8.77
1158
10.25 10.54 11.22 12.17
1159
30 1 -28.50 -28.22 -25.36 -25.17 -24.75 -24.48 -14.26 -13.71 -13.33 -12.66
1160
-12.46 -11.78 -11.44 -11.22 -9.04 -8.66 -8.10 -7.84 -7.55 -7.21
1161
-6.55 -6.19 -5.84 -5.75 -0.82 -0.22 6.36 6.80 7.82 8.09
1162
10.06 10.23 11.61 12.25
1163
31 1 -28.59 -28.16 -25.26 -25.13 -24.80 -24.51 -14.12 -13.70 -13.50 -12.90
1164
-12.57 -11.98 -11.24 -11.11 -9.07 -8.62 -8.05 -7.79 -7.45 -7.12
1165
-6.58 -6.22 -5.81 -5.71 -0.91 -0.13 5.75 6.85 7.88 8.33
1166
10.09 10.26 11.58 12.36
1167
32 1 -28.58 -28.23 -25.10 -25.04 -24.79 -24.67 -14.09 -14.01 -13.15 -12.97
1168
-12.66 -12.24 -11.29 -11.18 -9.03 -8.73 -7.96 -7.64 -7.16 -7.03
1169
-6.60 -6.43 -5.71 -5.66 -0.81 -0.31 5.42 6.61 8.05 8.40
1170
10.15 10.22 11.77 12.16
1171
33 1 -28.47 -28.37 -25.11 -24.94 -24.85 -24.66 -14.44 -14.10 -12.93 -12.77
1172
-12.39 -12.35 -11.36 -11.12 -9.08 -9.02 -7.81 -7.72 -7.22 -6.78
1173
-6.63 -6.49 -5.73 -5.65 -0.70 -0.45 5.89 6.12 8.17 8.28
1174
10.16 10.24 11.77 12.05
1175
34 1 -28.47 -28.31 -25.22 -25.10 -24.69 -24.64 -14.28 -13.85 -13.14 -12.67
1176
-12.57 -12.00 -11.70 -11.11 -9.01 -8.79 -7.97 -7.62 -7.45 -6.97
1177
-6.57 -6.40 -5.78 -5.68 -0.62 -0.51 5.95 6.56 8.02 8.21
1178
10.09 10.23 11.91 11.94
1179
35 1 -28.50 -28.22 -25.36 -25.17 -24.75 -24.48 -14.26 -13.71 -13.33 -12.66
1180
-12.46 -11.78 -11.44 -11.22 -9.04 -8.66 -8.10 -7.84 -7.55 -7.21
1181
-6.55 -6.19 -5.84 -5.75 -0.82 -0.22 6.36 6.80 7.82 8.09
1182
10.06 10.23 11.61 12.25
1183
36 1 -28.54 -28.18 -25.43 -25.10 -24.81 -24.43 -14.54 -13.45 -13.19 -13.00
1184
-12.40 -11.67 -11.24 -11.05 -8.96 -8.76 -8.31 -7.93 -7.75 -7.04
1185
-6.53 -6.08 -5.98 -5.73 -0.93 -0.04 6.45 6.81 7.80 8.08
1186
10.03 10.38 11.35 12.43
1187
37 1 -28.52 -28.26 -25.30 -25.01 -24.84 -24.51 -14.55 -13.61 -13.22 -12.87
1188
-12.36 -12.12 -11.34 -10.93 -9.04 -8.97 -8.02 -7.72 -7.61 -6.86
1189
-6.54 -6.30 -5.88 -5.68 -0.86 -0.20 6.07 6.55 7.95 8.23
1190
10.09 10.32 11.52 12.30
1191
38 1 -28.62 -28.17 -25.11 -25.08 -24.82 -24.60 -14.19 -13.63 -13.40 -13.05
1192
-12.74 -12.27 -11.20 -10.99 -9.06 -8.70 -7.98 -7.68 -7.34 -6.91
1193
-6.58 -6.39 -5.78 -5.64 -0.91 -0.16 5.33 6.79 7.97 8.44
1194
10.15 10.24 11.64 12.35
1195
39 1 -28.62 -28.17 -25.11 -25.08 -24.82 -24.60 -14.19 -13.63 -13.40 -13.05
1196
-12.74 -12.27 -11.20 -10.99 -9.06 -8.70 -7.98 -7.68 -7.34 -6.91
1197
-6.58 -6.39 -5.78 -5.64 -0.91 -0.16 5.33 6.79 7.97 8.44
1198
10.15 10.24 11.64 12.35
1199
40 1 -28.52 -28.26 -25.30 -25.01 -24.84 -24.51 -14.55 -13.61 -13.22 -12.87
1200
-12.36 -12.12 -11.34 -10.93 -9.04 -8.97 -8.02 -7.72 -7.61 -6.86
1201
-6.54 -6.30 -5.88 -5.68 -0.86 -0.20 6.07 6.55 7.95 8.23
1202
10.09 10.32 11.52 12.30
1203
41 1 -28.41 -28.33 -25.34 -25.17 -24.69 -24.54 -14.36 -13.77 -12.85 -12.68
1204
-12.52 -12.20 -11.41 -11.15 -8.93 -8.90 -7.98 -7.74 -7.62 -7.13
1205
-6.45 -6.32 -5.86 -5.74 -0.69 -0.41 6.53 6.64 7.93 7.95
1206
10.06 10.21 11.72 12.11
1207
42 1 -28.41 -28.33 -25.34 -25.17 -24.69 -24.54 -14.36 -13.77 -12.85 -12.68
1208
-12.52 -12.20 -11.41 -11.15 -8.93 -8.90 -7.98 -7.74 -7.62 -7.13
1209
-6.45 -6.32 -5.86 -5.74 -0.69 -0.41 6.53 6.64 7.93 7.95
1210
10.06 10.21 11.72 12.11
1211
43 1 -28.62 -28.17 -25.11 -25.08 -24.82 -24.60 -14.19 -13.63 -13.40 -13.05
1212
-12.74 -12.27 -11.20 -10.99 -9.06 -8.70 -7.98 -7.68 -7.34 -6.91
1213
-6.58 -6.39 -5.78 -5.64 -0.91 -0.16 5.33 6.79 7.97 8.44
1214
10.15 10.24 11.64 12.35
1215
44 1 -28.85 -28.04 -24.96 -24.91 -24.86 -24.55 -14.39 -14.18 -13.69 -13.02
1216
-12.77 -12.17 -11.35 -10.91 -8.59 -8.52 -7.67 -7.40 -7.29 -6.88
1217
-6.80 -6.29 -5.87 -5.74 -1.15 -0.09 4.30 6.92 8.45 8.96
1218
10.39 10.41 11.44 12.31
1219
45 1 -28.93 -27.99 -24.99 -24.85 -24.79 -24.51 -14.37 -14.28 -13.78 -13.22
1220
-12.71 -12.21 -11.43 -10.87 -8.50 -8.13 -7.55 -7.43 -7.27 -6.98
1221
-6.79 -6.24 -5.99 -5.71 -1.24 -0.08 3.96 6.99 8.68 9.17
1222
10.43 10.56 11.35 12.26
1223
46 1 -28.82 -28.04 -25.04 -25.02 -24.84 -24.44 -14.29 -14.12 -14.00 -12.74
1224
-12.72 -11.98 -11.43 -10.82 -8.51 -8.48 -7.94 -7.45 -7.45 -7.03
1225
-6.60 -6.12 -5.93 -5.91 -1.18 -0.03 4.61 6.92 8.35 8.92
1226
10.34 10.50 11.30 12.37
1227
47 1 -28.59 -28.16 -25.26 -25.13 -24.80 -24.51 -14.12 -13.70 -13.50 -12.90
1228
-12.57 -11.98 -11.24 -11.11 -9.07 -8.62 -8.05 -7.79 -7.45 -7.12
1229
-6.58 -6.22 -5.81 -5.71 -0.91 -0.13 5.75 6.85 7.88 8.33
1230
10.09 10.26 11.58 12.36
1231
48 1 -28.36 -28.35 -25.26 -25.21 -24.71 -24.66 -13.70 -13.47 -13.17 -13.04
1232
-12.66 -12.33 -11.48 -11.20 -8.96 -8.95 -7.89 -7.79 -7.55 -7.27
1233
-6.47 -6.34 -5.65 -5.61 -0.51 -0.49 6.35 6.60 7.80 7.92
1234
10.03 10.08 12.05 12.07
1235
49 1 -28.62 -28.17 -25.11 -25.08 -24.82 -24.60 -14.19 -13.63 -13.40 -13.05
1236
-12.74 -12.27 -11.20 -10.99 -9.06 -8.70 -7.98 -7.68 -7.34 -6.91
1237
-6.58 -6.39 -5.78 -5.64 -0.91 -0.16 5.33 6.79 7.97 8.44
1238
10.15 10.24 11.64 12.35
1239
50 1 -28.93 -27.99 -24.99 -24.85 -24.79 -24.51 -14.37 -14.28 -13.78 -13.22
1240
-12.71 -12.21 -11.43 -10.87 -8.50 -8.13 -7.55 -7.43 -7.27 -6.98
1241
-6.79 -6.24 -5.99 -5.71 -1.24 -0.08 3.96 6.99 8.68 9.17
1242
10.43 10.56 11.35 12.26
1243
51 1 -29.09 -27.94 -24.94 -24.78 -24.51 -24.46 -14.82 -14.76 -13.72 -12.98
1244
-12.63 -12.40 -11.78 -10.91 -8.09 -7.92 -7.46 -7.35 -7.08 -6.85
1245
-6.77 -6.32 -5.98 -5.55 -1.46 -0.24 3.12 6.95 9.50 9.81
1246
10.67 10.80 11.15 11.68
1247
52 1 -29.04 -28.00 -24.92 -24.77 -24.66 -24.36 -14.92 -14.76 -13.73 -12.90
1248
-12.41 -12.24 -11.95 -10.90 -8.02 -7.87 -7.58 -7.36 -7.31 -6.77
1249
-6.71 -6.34 -5.82 -5.79 -1.49 -0.28 3.40 6.80 9.39 9.77
1250
10.74 10.82 11.00 11.63
1251
53 1 -28.81 -28.12 -25.08 -24.93 -24.72 -24.47 -14.54 -14.47 -13.55 -12.74
1252
-12.46 -12.08 -11.48 -11.22 -8.51 -8.12 -7.67 -7.58 -7.16 -7.01
1253
-6.81 -6.29 -6.08 -5.77 -1.18 -0.28 4.59 6.85 8.54 9.07
1254
10.35 10.53 11.41 11.93
1255
54 1 -28.47 -28.31 -25.22 -25.10 -24.69 -24.64 -14.28 -13.85 -13.14 -12.67
1256
-12.57 -12.00 -11.70 -11.11 -9.01 -8.79 -7.97 -7.62 -7.45 -6.97
1257
-6.57 -6.40 -5.78 -5.68 -0.62 -0.51 5.95 6.56 8.02 8.21
1258
10.09 10.23 11.91 11.94
1259
55 1 -28.52 -28.26 -25.30 -25.01 -24.84 -24.51 -14.55 -13.61 -13.22 -12.87
1260
-12.36 -12.12 -11.34 -10.93 -9.04 -8.97 -8.02 -7.72 -7.61 -6.86
1261
-6.54 -6.30 -5.88 -5.68 -0.86 -0.20 6.07 6.55 7.95 8.23
1262
10.09 10.32 11.52 12.30
1263
56 1 -28.82 -28.04 -25.04 -25.02 -24.84 -24.44 -14.29 -14.12 -14.00 -12.74
1264
-12.72 -11.98 -11.43 -10.82 -8.51 -8.48 -7.94 -7.45 -7.45 -7.03
1265
-6.60 -6.12 -5.93 -5.91 -1.18 -0.03 4.61 6.92 8.35 8.92
1266
10.34 10.50 11.30 12.37
1267
57 1 -29.04 -28.00 -24.92 -24.77 -24.66 -24.36 -14.92 -14.76 -13.73 -12.90
1268
-12.41 -12.24 -11.95 -10.90 -8.02 -7.87 -7.58 -7.36 -7.31 -6.77
1269
-6.71 -6.34 -5.82 -5.79 -1.49 -0.28 3.40 6.80 9.39 9.77
1270
10.74 10.82 11.00 11.63
1271
58 1 -29.08 -28.08 -24.77 -24.77 -24.43 -24.43 -15.27 -15.10 -13.39 -12.69
1272
-12.69 -12.12 -12.12 -11.03 -8.12 -7.54 -7.54 -7.29 -7.29 -7.02
1273
-6.33 -6.33 -5.64 -5.64 -1.67 -0.55 3.12 6.45 10.21 10.41
1274
10.66 10.66 10.96 10.96
1275
59 1 -28.90 -28.18 -24.97 -24.65 -24.64 -24.47 -15.06 -14.98 -13.09 -12.58
1276
-12.55 -12.35 -11.76 -11.28 -8.05 -7.85 -7.53 -7.30 -7.16 -6.98
1277
-6.63 -6.34 -6.21 -5.69 -1.43 -0.57 4.00 6.45 9.34 9.71
1278
10.55 10.79 11.23 11.27
1279
60 1 -28.59 -28.30 -25.25 -24.88 -24.70 -24.55 -14.73 -14.33 -12.80 -12.47
1280
-12.47 -12.14 -11.82 -11.21 -8.71 -8.43 -7.75 -7.57 -7.43 -6.68
1281
-6.68 -6.57 -6.09 -5.76 -0.80 -0.61 5.39 6.76 8.34 8.67
1282
10.19 10.48 11.55 11.78
1283
61 1 -28.41 -28.33 -25.34 -25.17 -24.69 -24.54 -14.36 -13.77 -12.85 -12.68
1284
-12.52 -12.20 -11.41 -11.15 -8.93 -8.90 -7.98 -7.74 -7.62 -7.13
1285
-6.45 -6.32 -5.86 -5.74 -0.69 -0.41 6.53 6.64 7.93 7.95
1286
10.06 10.21 11.72 12.11
1287
62 1 -28.59 -28.16 -25.26 -25.13 -24.80 -24.51 -14.12 -13.70 -13.50 -12.90
1288
-12.57 -11.98 -11.24 -11.11 -9.07 -8.62 -8.05 -7.79 -7.45 -7.12
1289
-6.58 -6.22 -5.81 -5.71 -0.91 -0.13 5.75 6.85 7.88 8.33
1290
10.09 10.26 11.58 12.36
1291
63 1 -28.81 -28.12 -25.08 -24.93 -24.72 -24.47 -14.54 -14.47 -13.55 -12.74
1292
-12.46 -12.08 -11.48 -11.22 -8.51 -8.12 -7.67 -7.58 -7.16 -7.01
1293
-6.81 -6.29 -6.08 -5.77 -1.18 -0.28 4.59 6.85 8.54 9.07
1294
10.35 10.53 11.41 11.93
1295
64 1 -28.90 -28.18 -24.97 -24.65 -24.64 -24.47 -15.06 -14.98 -13.09 -12.58
1296
-12.55 -12.35 -11.76 -11.28 -8.05 -7.85 -7.53 -7.30 -7.16 -6.98
1297
-6.63 -6.34 -6.21 -5.69 -1.43 -0.57 4.00 6.45 9.34 9.71
1298
10.55 10.79 11.23 11.27
1299
65 1 -28.82 -28.28 -24.89 -24.81 -24.66 -24.40 -15.15 -14.96 -13.07 -12.56
1300
-12.19 -12.10 -12.05 -11.34 -7.95 -7.87 -7.50 -7.41 -7.41 -6.92
1301
-6.70 -6.21 -6.02 -5.97 -1.39 -0.67 4.42 6.12 9.31 9.65
1302
10.65 10.78 11.00 11.39
1303
66 1 -28.59 -28.34 -25.12 -25.06 -24.59 -24.49 -14.68 -14.64 -12.93 -12.45
1304
-12.29 -12.05 -11.61 -11.50 -8.46 -8.26 -7.74 -7.69 -7.12 -7.07
1305
-6.64 -6.43 -6.09 -5.93 -0.96 -0.61 5.53 6.38 8.59 8.85
1306
10.35 10.43 11.51 11.66
1307
67 1 -28.41 -28.33 -25.34 -25.17 -24.69 -24.54 -14.36 -13.77 -12.85 -12.68
1308
-12.52 -12.20 -11.41 -11.15 -8.93 -8.90 -7.98 -7.74 -7.62 -7.13
1309
-6.45 -6.32 -5.86 -5.74 -0.69 -0.41 6.53 6.64 7.93 7.95
1310
10.06 10.21 11.72 12.11
1311
68 1 -28.36 -28.35 -25.26 -25.21 -24.71 -24.66 -13.70 -13.47 -13.17 -13.04
1312
-12.66 -12.33 -11.48 -11.20 -8.96 -8.95 -7.89 -7.79 -7.55 -7.27
1313
-6.47 -6.34 -5.65 -5.61 -0.51 -0.49 6.35 6.60 7.80 7.92
1314
10.03 10.08 12.05 12.07
1315
69 1 -28.47 -28.31 -25.22 -25.10 -24.69 -24.64 -14.28 -13.85 -13.14 -12.67
1316
-12.57 -12.00 -11.70 -11.11 -9.01 -8.79 -7.97 -7.62 -7.45 -6.97
1317
-6.57 -6.40 -5.78 -5.68 -0.62 -0.51 5.95 6.56 8.02 8.21
1318
10.09 10.23 11.91 11.94
1319
70 1 -28.59 -28.30 -25.25 -24.88 -24.70 -24.55 -14.73 -14.33 -12.80 -12.47
1320
-12.47 -12.14 -11.82 -11.21 -8.71 -8.43 -7.75 -7.57 -7.43 -6.68
1321
-6.68 -6.57 -6.09 -5.76 -0.80 -0.61 5.39 6.76 8.34 8.67
1322
10.19 10.48 11.55 11.78
1323
71 1 -28.59 -28.34 -25.12 -25.06 -24.59 -24.49 -14.68 -14.64 -12.93 -12.45
1324
-12.29 -12.05 -11.61 -11.50 -8.46 -8.26 -7.74 -7.69 -7.12 -7.07
1325
-6.64 -6.43 -6.09 -5.93 -0.96 -0.61 5.53 6.38 8.59 8.85
1326
10.35 10.43 11.51 11.66
1327
72 1 -28.50 -28.36 -25.29 -25.00 -24.71 -24.43 -14.78 -14.23 -12.91 -12.42
1328
-12.39 -11.94 -11.60 -11.28 -8.56 -8.40 -8.14 -7.60 -7.53 -6.95
1329
-6.63 -6.22 -6.15 -5.90 -0.90 -0.47 6.22 6.26 8.38 8.51
1330
10.19 10.52 11.30 11.96
1331
73 1 -28.59 -28.30 -25.25 -24.88 -24.70 -24.55 -14.73 -14.33 -12.80 -12.47
1332
-12.47 -12.14 -11.82 -11.21 -8.71 -8.43 -7.75 -7.57 -7.43 -6.68
1333
-6.68 -6.57 -6.09 -5.76 -0.80 -0.61 5.39 6.76 8.34 8.67
1334
10.19 10.48 11.55 11.78
1335
74 1 -28.47 -28.31 -25.22 -25.10 -24.69 -24.64 -14.28 -13.85 -13.14 -12.67
1336
-12.57 -12.00 -11.70 -11.11 -9.01 -8.79 -7.97 -7.62 -7.45 -6.97
1337
-6.57 -6.40 -5.78 -5.68 -0.62 -0.51 5.95 6.56 8.02 8.21
1338
10.09 10.23 11.91 11.94
1339
75 1 -28.36 -28.35 -25.26 -25.21 -24.71 -24.66 -13.70 -13.47 -13.17 -13.04
1340
-12.66 -12.33 -11.48 -11.20 -8.96 -8.95 -7.89 -7.79 -7.55 -7.27
1341
-6.47 -6.34 -5.65 -5.61 -0.51 -0.49 6.35 6.60 7.80 7.92
1342
10.03 10.08 12.05 12.07
1343
76 1 -28.41 -28.33 -25.34 -25.17 -24.69 -24.54 -14.36 -13.77 -12.85 -12.68
1344
-12.52 -12.20 -11.41 -11.15 -8.93 -8.90 -7.98 -7.74 -7.62 -7.13
1345
-6.45 -6.32 -5.86 -5.74 -0.69 -0.41 6.53 6.64 7.93 7.95
1346
10.06 10.21 11.72 12.11
1347
77 1 -28.50 -28.36 -25.29 -25.00 -24.71 -24.43 -14.78 -14.23 -12.91 -12.42
1348
-12.39 -11.94 -11.60 -11.28 -8.56 -8.40 -8.14 -7.60 -7.53 -6.95
1349
-6.63 -6.22 -6.15 -5.90 -0.90 -0.47 6.22 6.26 8.38 8.51
1350
10.19 10.52 11.30 11.96
1351
78 1 -28.59 -28.34 -25.12 -25.06 -24.59 -24.49 -14.68 -14.64 -12.93 -12.45
1352
-12.29 -12.05 -11.61 -11.50 -8.46 -8.26 -7.74 -7.69 -7.12 -7.07
1353
-6.64 -6.43 -6.09 -5.93 -0.96 -0.61 5.53 6.38 8.59 8.85
1354
10.35 10.43 11.51 11.66
1355
79 1 -28.47 -28.31 -25.22 -25.10 -24.69 -24.64 -14.28 -13.85 -13.14 -12.67
1356
-12.57 -12.00 -11.70 -11.11 -9.01 -8.79 -7.97 -7.62 -7.45 -6.97
1357
-6.57 -6.40 -5.78 -5.68 -0.62 -0.51 5.95 6.56 8.02 8.21
1358
10.09 10.23 11.91 11.94
1359
80 1 -28.47 -28.37 -25.11 -24.94 -24.85 -24.66 -14.44 -14.10 -12.93 -12.77
1360
-12.39 -12.35 -11.36 -11.12 -9.08 -9.02 -7.81 -7.72 -7.22 -6.78
1361
-6.63 -6.49 -5.73 -5.65 -0.70 -0.45 5.89 6.12 8.17 8.28
1362
10.16 10.24 11.77 12.05
1363
81 1 -28.58 -28.23 -25.10 -25.04 -24.79 -24.67 -14.09 -14.01 -13.15 -12.97
1364
-12.66 -12.24 -11.29 -11.18 -9.03 -8.73 -7.96 -7.64 -7.16 -7.03
1365
-6.60 -6.43 -5.71 -5.66 -0.81 -0.31 5.42 6.61 8.05 8.40
1366
10.15 10.22 11.77 12.16
1367
82 1 -28.59 -28.16 -25.26 -25.13 -24.80 -24.51 -14.12 -13.70 -13.50 -12.90
1368
-12.57 -11.98 -11.24 -11.11 -9.07 -8.62 -8.05 -7.79 -7.45 -7.12
1369
-6.58 -6.22 -5.81 -5.71 -0.91 -0.13 5.75 6.85 7.88 8.33
1370
10.09 10.26 11.58 12.36
1371
83 1 -28.54 -28.18 -25.43 -25.10 -24.81 -24.43 -14.54 -13.45 -13.19 -13.00
1372
-12.40 -11.67 -11.24 -11.05 -8.96 -8.76 -8.31 -7.93 -7.75 -7.04
1373
-6.53 -6.08 -5.98 -5.73 -0.93 -0.04 6.45 6.81 7.80 8.08
1374
10.03 10.38 11.35 12.43
1375
84 1 -28.50 -28.22 -25.36 -25.17 -24.75 -24.48 -14.26 -13.71 -13.33 -12.66
1376
-12.46 -11.78 -11.44 -11.22 -9.04 -8.66 -8.10 -7.84 -7.55 -7.21
1377
-6.55 -6.19 -5.84 -5.75 -0.82 -0.22 6.36 6.80 7.82 8.09
1378
10.06 10.23 11.61 12.25
1379
85 1 -28.36 -28.35 -25.26 -25.21 -24.71 -24.66 -13.70 -13.47 -13.17 -13.04
1380
-12.66 -12.33 -11.48 -11.20 -8.96 -8.95 -7.89 -7.79 -7.55 -7.27
1381
-6.47 -6.34 -5.65 -5.61 -0.51 -0.49 6.35 6.60 7.80 7.92
1382
10.03 10.08 12.05 12.07
1383
86 1 -28.58 -28.23 -25.10 -25.04 -24.79 -24.67 -14.09 -14.01 -13.15 -12.97
1384
-12.66 -12.24 -11.29 -11.18 -9.03 -8.73 -7.96 -7.64 -7.16 -7.03
1385
-6.60 -6.43 -5.71 -5.66 -0.81 -0.31 5.42 6.61 8.05 8.40
1386
10.15 10.22 11.77 12.16
1387
87 1 -28.77 -28.14 -25.11 -24.76 -24.71 -24.70 -14.51 -14.39 -13.12 -13.04
1388
-12.60 -12.13 -11.40 -11.26 -8.67 -8.49 -7.55 -7.40 -7.24 -6.99
1389
-6.76 -6.45 -5.95 -5.66 -1.03 -0.31 4.63 6.88 8.39 8.88
1390
10.27 10.45 11.61 11.94
1391
88 1 -28.81 -28.12 -25.08 -24.93 -24.72 -24.47 -14.54 -14.47 -13.55 -12.74
1392
-12.46 -12.08 -11.48 -11.22 -8.51 -8.12 -7.67 -7.58 -7.16 -7.01
1393
-6.81 -6.29 -6.08 -5.77 -1.18 -0.28 4.59 6.85 8.54 9.07
1394
10.35 10.53 11.41 11.93
1395
89 1 -28.69 -28.16 -25.21 -25.05 -24.77 -24.39 -14.64 -14.09 -13.61 -12.50
1396
-12.45 -11.70 -11.51 -11.15 -8.43 -8.38 -8.22 -7.58 -7.55 -7.08
1397
-6.59 -6.10 -6.04 -5.97 -1.11 -0.17 5.40 6.75 8.24 8.77
1398
10.25 10.54 11.22 12.17
1399
90 1 -28.50 -28.22 -25.36 -25.17 -24.75 -24.48 -14.26 -13.71 -13.33 -12.66
1400
-12.46 -11.78 -11.44 -11.22 -9.04 -8.66 -8.10 -7.84 -7.55 -7.21
1401
-6.55 -6.19 -5.84 -5.75 -0.82 -0.22 6.36 6.80 7.82 8.09
1402
10.06 10.23 11.61 12.25
1403
91 1 -28.41 -28.33 -25.34 -25.17 -24.69 -24.54 -14.36 -13.77 -12.85 -12.68
1404
-12.52 -12.20 -11.41 -11.15 -8.93 -8.90 -7.98 -7.74 -7.62 -7.13
1405
-6.45 -6.32 -5.86 -5.74 -0.69 -0.41 6.53 6.64 7.93 7.95
1406
10.06 10.21 11.72 12.11
1407
92 1 -28.59 -28.16 -25.26 -25.13 -24.80 -24.51 -14.12 -13.70 -13.50 -12.90
1408
-12.57 -11.98 -11.24 -11.11 -9.07 -8.62 -8.05 -7.79 -7.45 -7.12
1409
-6.58 -6.22 -5.81 -5.71 -0.91 -0.13 5.75 6.85 7.88 8.33
1410
10.09 10.26 11.58 12.36
1411
93 1 -28.81 -28.12 -25.08 -24.93 -24.72 -24.47 -14.54 -14.47 -13.55 -12.74
1412
-12.46 -12.08 -11.48 -11.22 -8.51 -8.12 -7.67 -7.58 -7.16 -7.01
1413
-6.81 -6.29 -6.08 -5.77 -1.18 -0.28 4.59 6.85 8.54 9.07
1414
10.35 10.53 11.41 11.93
1415
94 1 -28.90 -28.18 -24.97 -24.65 -24.64 -24.47 -15.06 -14.98 -13.09 -12.58
1416
-12.55 -12.35 -11.76 -11.28 -8.05 -7.85 -7.53 -7.30 -7.16 -6.98
1417
-6.63 -6.34 -6.21 -5.69 -1.43 -0.57 4.00 6.45 9.34 9.71
1418
10.55 10.79 11.23 11.27
1419
95 1 -28.82 -28.28 -24.89 -24.81 -24.66 -24.40 -15.15 -14.96 -13.07 -12.56
1420
-12.19 -12.10 -12.05 -11.34 -7.95 -7.87 -7.50 -7.41 -7.41 -6.92
1421
-6.70 -6.21 -6.02 -5.97 -1.39 -0.67 4.42 6.12 9.31 9.65
1422
10.65 10.78 11.00 11.39
1423
96 1 -28.59 -28.34 -25.12 -25.06 -24.59 -24.49 -14.68 -14.64 -12.93 -12.45
1424
-12.29 -12.05 -11.61 -11.50 -8.46 -8.26 -7.74 -7.69 -7.12 -7.07
1425
-6.64 -6.43 -6.09 -5.93 -0.96 -0.61 5.53 6.38 8.59 8.85
1426
10.35 10.43 11.51 11.66
1427
97 1 -28.50 -28.36 -25.29 -25.00 -24.71 -24.43 -14.78 -14.23 -12.91 -12.42
1428
-12.39 -11.94 -11.60 -11.28 -8.56 -8.40 -8.14 -7.60 -7.53 -6.95
1429
-6.63 -6.22 -6.15 -5.90 -0.90 -0.47 6.22 6.26 8.38 8.51
1430
10.19 10.52 11.30 11.96
1431
98 1 -28.54 -28.18 -25.43 -25.10 -24.81 -24.43 -14.54 -13.45 -13.19 -13.00
1432
-12.40 -11.67 -11.24 -11.05 -8.96 -8.76 -8.31 -7.93 -7.75 -7.04
1433
-6.53 -6.08 -5.98 -5.73 -0.93 -0.04 6.45 6.81 7.80 8.08
1434
10.03 10.38 11.35 12.43
1435
99 1 -28.69 -28.16 -25.21 -25.05 -24.77 -24.39 -14.64 -14.09 -13.61 -12.50
1436
-12.45 -11.70 -11.51 -11.15 -8.43 -8.38 -8.22 -7.58 -7.55 -7.08
1437
-6.59 -6.10 -6.04 -5.97 -1.11 -0.17 5.40 6.75 8.24 8.77
1438
10.25 10.54 11.22 12.17
1439
100 1 -28.82 -28.28 -24.89 -24.81 -24.66 -24.40 -15.15 -14.96 -13.07 -12.56
1440
-12.19 -12.10 -12.05 -11.34 -7.95 -7.87 -7.50 -7.41 -7.41 -6.92
1441
-6.70 -6.21 -6.02 -5.97 -1.39 -0.67 4.42 6.12 9.31 9.65
1442
10.65 10.78 11.00 11.39
1443
101 1 -28.80 -28.44 -24.67 -24.67 -24.55 -24.55 -15.41 -15.31 -12.46 -12.46
1444
-12.46 -12.23 -12.23 -11.56 -7.69 -7.52 -7.52 -7.41 -7.41 -7.34
1445
-6.15 -6.15 -5.89 -5.89 -1.53 -1.06 4.27 5.45 10.01 10.21
1446
10.77 10.77 10.89 10.89
1447
102 1 -28.61 -28.51 -24.93 -24.79 -24.56 -24.50 -15.14 -15.10 -12.54 -12.40
1448
-12.34 -12.16 -11.83 -11.82 -8.02 -7.78 -7.64 -7.34 -7.19 -7.10
1449
-6.54 -6.31 -6.20 -5.93 -1.14 -1.03 5.10 5.53 9.45 9.51
1450
10.56 10.78 11.08 11.30
1451
103 1 -28.59 -28.34 -25.12 -25.06 -24.59 -24.49 -14.68 -14.64 -12.93 -12.45
1452
-12.29 -12.05 -11.61 -11.50 -8.46 -8.26 -7.74 -7.69 -7.12 -7.07
1453
-6.64 -6.43 -6.09 -5.93 -0.96 -0.61 5.53 6.38 8.59 8.85
1454
10.35 10.43 11.51 11.66
1455
104 1 -28.50 -28.22 -25.36 -25.17 -24.75 -24.48 -14.26 -13.71 -13.33 -12.66
1456
-12.46 -11.78 -11.44 -11.22 -9.04 -8.66 -8.10 -7.84 -7.55 -7.21
1457
-6.55 -6.19 -5.84 -5.75 -0.82 -0.22 6.36 6.80 7.82 8.09
1458
10.06 10.23 11.61 12.25
1459
105 1 -28.50 -28.22 -25.36 -25.17 -24.75 -24.48 -14.26 -13.71 -13.33 -12.66
1460
-12.46 -11.78 -11.44 -11.22 -9.04 -8.66 -8.10 -7.84 -7.55 -7.21
1461
-6.55 -6.19 -5.84 -5.75 -0.82 -0.22 6.36 6.80 7.82 8.09
1462
10.06 10.23 11.61 12.25
1463
106 1 -28.59 -28.34 -25.12 -25.06 -24.59 -24.49 -14.68 -14.64 -12.93 -12.45
1464
-12.29 -12.05 -11.61 -11.50 -8.46 -8.26 -7.74 -7.69 -7.12 -7.07
1465
-6.64 -6.43 -6.09 -5.93 -0.96 -0.61 5.53 6.38 8.59 8.85
1466
10.35 10.43 11.51 11.66
1467
107 1 -28.61 -28.51 -24.93 -24.79 -24.56 -24.50 -15.14 -15.10 -12.54 -12.40
1468
-12.34 -12.16 -11.83 -11.82 -8.02 -7.78 -7.64 -7.34 -7.19 -7.10
1469
-6.54 -6.31 -6.20 -5.93 -1.14 -1.03 5.10 5.53 9.45 9.51
1470
10.56 10.78 11.08 11.30
1471
108 1 -28.61 -28.51 -24.93 -24.79 -24.56 -24.50 -15.14 -15.10 -12.54 -12.40
1472
-12.34 -12.16 -11.83 -11.82 -8.02 -7.78 -7.64 -7.34 -7.19 -7.10
1473
-6.54 -6.31 -6.20 -5.93 -1.14 -1.03 5.10 5.53 9.45 9.51
1474
10.56 10.78 11.08 11.30
1475
siesta: Fermi energy = -3.158955 eV
1476
1477
siesta: Program's energy decomposition (eV):
1478
siesta: Eions = 5228.674091
1479
siesta: Ena = 1084.867450
1480
siesta: Ekin = 2307.150978
1481
siesta: Enl = -366.370596
1482
siesta: DEna = -51.465660
1483
siesta: DUscf = 7.068667
1484
siesta: DUext = 0.000000
1485
siesta: Exc = -711.263761
1486
siesta: eta*DQ = 0.000000
1487
siesta: Emadel = 0.000000
1488
siesta: Ekinion = 0.000000
1489
siesta: Eharris = -2958.687073
1490
siesta: Etot = -2958.687013
1491
siesta: FreeEng = -2958.687013
1492
1493
siesta: Final energy (eV):
1494
siesta: Kinetic = 2307.150978
1495
siesta: Hartree = 826.428429
1496
siesta: Ext. field = 0.000000
1497
siesta: Exch.-corr. = -711.263761
1498
siesta: Ion-electron = -3687.387874
1499
siesta: Ion-ion = -1693.614786
1500
siesta: Ekinion = 0.000000
1501
siesta: Total = -2958.687013
1502
1503
siesta: Atomic forces (eV/Ang):
1504
siesta: 1 -0.000003 0.000002 -0.000008
1505
siesta: 2 0.000026 0.000013 0.000007
1506
siesta: 3 0.000054 0.000014 0.000097
1507
siesta: 4 0.000083 -0.000104 0.000089
1508
siesta: 5 1.705351 -3.814329 0.000006
1509
siesta: 6 -0.000041 2.288395 -3.495858
1510
siesta: 7 -1.705419 1.525896 3.495741
1511
siesta: 8 -1.705439 3.814353 -0.000008
1512
siesta: 9 -0.000029 -2.288362 3.495705
1513
siesta: 10 1.705355 -1.525917 -3.495793
1514
siesta: ----------------------------------------
1515
siesta: Tot -0.000063 -0.000038 -0.000023
1516
1517
siesta: Stress tensor (static) (eV/Ang**3):
1518
siesta: -0.162169 0.099180 0.064924
1519
siesta: 0.099180 -0.339654 0.029028
1520
siesta: 0.064924 0.029028 -0.364994
1521
1522
siesta: Constrained stress tensor (static) (eV/Ang**3):
1523
siesta: -0.162169 0.099180 0.064924
1524
siesta: 0.099180 -0.339654 0.029028
1525
siesta: 0.064924 0.029028 -0.364994
1526
1527
siesta: Cell volume = 73.271451 Ang**3
1528
1529
siesta: Pressure (static):
1530
siesta: Solid Molecule Units
1531
siesta: 0.00314692 0.00153076 Ry/Bohr**3
1532
siesta: 0.28893924 0.14054961 eV/Ang**3
1533
siesta: 462.93670333 225.18774230 kBar
1534
1535
* Maximum dynamic memory allocated : Node 0 = 11 MB
1536
1537
* Maximum memory occured during poison
1538
1539
timer: CPU execution times:
1540
timer: Routine Calls Time/call Tot.time %
1541
timer: siesta 1 232.565 232.565 100.00
1542
timer: Setup 1 2.222 2.222 0.96
1543
timer: bands 1 0.001 0.001 0.00
1544
timer: writewave 1 0.004 0.004 0.00
1545
timer: KSV_init 1 0.001 0.001 0.00
1546
timer: IterMD 6 38.374 230.244 99.00
1547
timer: hsparse 9 2.263 20.367 8.76
1548
timer: overfsm 12 0.056 0.666 0.29
1549
timer: IterSCF 40 4.980 199.216 85.66
1550
timer: kinefsm 12 0.052 0.620 0.27
1551
timer: nlefsm 12 1.655 19.859 8.54
1552
timer: DHSCF 40 1.538 61.501 26.44
1553
timer: DHSCF1 6 0.745 4.467 1.92
1554
timer: DHSCF2 6 2.732 16.392 7.05
1555
timer: REORD 252 0.001 0.172 0.07
1556
timer: POISON 46 0.023 1.040 0.45
1557
timer: DHSCF3 40 0.667 26.674 11.47
1558
timer: rhoofd 40 0.364 14.569 6.26
1559
timer: cellXC 40 0.077 3.083 1.33
1560
timer: vmat 40 0.188 7.529 3.24
1561
timer: diagon 34 3.423 116.380 50.04
1562
timer: cdiag 7344 0.006 46.003 19.78
1563
timer: cdiag1 7344 0.000 2.017 0.87
1564
timer: cdiag2 7344 0.001 6.483 2.79
1565
timer: cdiag3 7344 0.005 34.243 14.72
1566
timer: cdiag4 7344 0.000 2.111 0.91
1567
timer: DHSCF4 6 2.320 13.922 5.99
1568
timer: dfscf 6 1.557 9.343 4.02
1569
timer: optical 1 0.001 0.001 0.00
1570
1571
>> End of run: 8-SEP-2005 12:03:26
Loggerhead is a web-based interface for Breezy
Version: 2.0.1