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- Committer: Nick Papior
- Date: 2018-11-09 09:36:46 UTC
- mfrom: (560.1.476 4.1)
- Revision ID: nickpapior@gmail.com-20181109093646-b9rx59dx9vyjict2
Merged r1024-1036, GR-pulay, OMM-reuse and test updates
Fixed GR-pulay, OMM-psi reuse.
Updated all tests from 4.1 and fixed input options for nearly
all tests.
Fixed GR-pulay, OMM-psi reuse.
Updated all tests from 4.1 and fixed input options for nearly
all tests.
- files added:
- Tests/Reference/32_h2o.out
- Tests/si111
- Tests/si111-directphi
- Tests/si111-spinpol-directphi
- files modified:
- Docs/install_netcdf4.bash
added
removed
Tests/Reference/partial.out
1
Siesta Version : siesta-4.1-1033
2
Architecture : x86_64-linux-n-62-18-18
3
Compiler version: GNU Fortran (GCC) 7.3.0
4
Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto
5
PP flags : -I/zdata/groups/common/nicpa/2018-feb/generic/build-tools/1.0/include -I/zdatta/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/zlib/1.2.11/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/numactl/2.0.11/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/libxml2/2.9.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/hwloc/1.11.9/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/openmpi/3.0.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/szip/2.1.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/hdf5/1.8.18/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/pnetcdf/1.8.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/netcdf/4.6.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/parmetis/4.0.3/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/scalapack/204/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/openblas/0.2.20/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/scotch/6.0.4/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/mumps/5.1.2/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/fftw/3.3.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/elpa/2017.05.003/gnu-7.3.0/include/elpa -DSIESTA__ELPA -DMPI -D1 -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DSIESTA__MRRR
6
Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -lopenblas -L/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/lib -Wl,-rpath=/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis
7
PARALLEL version
8
NetCDF support
9
NetCDF-4 support
10
NetCDF-4 MPI-IO support
11
METIS ordering support
12
13
* Running on 8 nodes in parallel
14
>> Start of run: 5-NOV-2018 10:58:03
15
16
***********************
17
* WELCOME TO SIESTA *
18
***********************
19
20
reinit: Reading from standard input
21
reinit: Dumped input in INPUT_TMP.49209
22
************************** Dump of input data file ****************************
23
SystemName Oxypartial
24
SystemLabel oxypartial
25
NumberOfAtoms 2
26
NumberOfSpecies 1
27
MeshCutoff 200 Ry
28
%block ChemicalSpeciesLabel
29
1 201 O-Fraction-0.50000 # Species index, atomic number, species label
30
%endblock ChemicalSpeciesLabel
31
%block SyntheticAtoms
32
1
33
2 2 3 4
34
1.0 2.0 0.0 0.0
35
%endblock SyntheticAtoms
36
%block PAO.basis
37
O-Fraction-0.50000 2 # Species label, number of l-shells
38
n=2 0 2 # n, l, Nzeta
39
0.0 0.0
40
1.000 1.000
41
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
42
4.139 2.740
43
1.000 1.000
44
%endblock PAO.Basis
45
DM.NumberPulay 4
46
Spin.Polarized T
47
AtomicCoordinatesFormat Ang
48
%block AtomicCoordinatesAndAtomicSpecies
49
0.000 0.000 0.000 1
50
0.000 0.000 1.200 1
51
%endblock AtomicCoordinatesAndAtomicSpecies
52
MD.TypeOfRun Broyden
53
MD.NumCGSteps 40
54
************************** End of input data file *****************************
55
56
reinit: -----------------------------------------------------------------------
57
reinit: System Name: Oxypartial
58
reinit: -----------------------------------------------------------------------
59
reinit: System Label: oxypartial
60
reinit: -----------------------------------------------------------------------
61
62
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
63
Species number: 1 Atomic number: 201 Label: O-Fraction-0.50000
64
65
Reading pseudopotential information in formatted form from O-Fraction-0.50000.psf
66
67
Valence configuration for pseudopotential generation:
68
Ground state valence configuration (synthetic): 2s 1.00000 2p 2.00000
69
Number of synthetic species: 1
70
For O-Fraction-0.50000, standard SIESTA heuristics set lmxkb to 3
71
(one more than the basis l, including polarization orbitals).
72
Use PS.lmax or PS.KBprojectors blocks to override.
73
74
<basis_specs>
75
===============================================================================
76
O-Fraction-0.50000 Z= 201 Mass= -1.0000 Charge= 0.17977+309
77
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
78
L=0 Nsemic=0 Cnfigmx=2
79
n=1 nzeta=2 polorb=0
80
splnorm: 0.15000
81
vcte: 0.0000
82
rinn: 0.0000
83
qcoe: 0.0000
84
qyuk: 0.0000
85
qwid: 0.10000E-01
86
rcs: 0.0000 0.0000
87
lambdas: 1.0000 1.0000
88
L=1 Nsemic=0 Cnfigmx=2
89
n=1 nzeta=2 polorb=1
90
splnorm: 0.15000
91
vcte: 0.0000
92
rinn: 0.0000
93
qcoe: 0.0000
94
qyuk: 0.0000
95
qwid: 0.10000E-01
96
rcs: 4.1390 2.7400
97
lambdas: 1.0000 1.0000
98
-------------------------------------------------------------------------------
99
L=0 Nkbl=1 erefs: 0.17977+309
100
L=1 Nkbl=1 erefs: 0.17977+309
101
L=2 Nkbl=1 erefs: 0.17977+309
102
L=3 Nkbl=1 erefs: 0.17977+309
103
===============================================================================
104
</basis_specs>
105
106
atom: Called for (synthetic) O-Fraction-0.50000 (Z = 201)
107
108
read_vps: Pseudopotential generation method:
109
read_vps: FRACT 19-FEB-98 --- fraction fraction
110
Total valence charge: 3.00000
111
112
xc_check: Exchange-correlation functional:
113
xc_check: Ceperley-Alder
114
V l=0 = -2*Zval/r beyond r= 1.1278
115
V l=1 = -2*Zval/r beyond r= 1.1278
116
V l=2 = -2*Zval/r beyond r= 1.1278
117
V l=3 = -2*Zval/r beyond r= 1.1138
118
All V_l potentials equal beyond r= 1.1278
119
This should be close to max(r_c) in ps generation
120
All pots = -2*Zval/r beyond r= 1.1278
121
122
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
123
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
124
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.36047
125
atom: Maximum radius for r*vlocal+2*Zval: 1.15638
126
GHOST: No ghost state for L = 0
127
GHOST: No ghost state for L = 1
128
GHOST: No ghost state for L = 2
129
GHOST: No ghost state for L = 3
130
131
KBgen: Kleinman-Bylander projectors:
132
l= 0 rc= 1.294105 el= -0.693307 Ekb= 4.664913 kbcos= 0.254299
133
l= 1 rc= 1.343567 el= 0.001447 Ekb= -4.466139 kbcos= -0.030125
134
l= 2 rc= 1.466454 el= 0.002386 Ekb= -1.010968 kbcos= -0.001863
135
l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.392253 kbcos= -0.000249
136
137
KBgen: Total number of Kleinman-Bylander projectors: 16
138
atom: -------------------------------------------------------------------------
139
140
atom: SANKEY-TYPE ORBITALS:
141
atom: Selected multiple-zeta basis: split
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= 0.020000 Ry
149
150
izeta = 1
151
lambda = 1.000000
152
rc = 4.243912
153
energy = -0.673179
154
kinetic = 0.971847
155
potential(screened) = -1.645026
156
potential(ionic) = -4.821659
157
158
izeta = 2
159
rmatch = 3.388770
160
splitnorm = 0.150000
161
energy = -0.526416
162
kinetic = 1.507134
163
potential(screened) = -2.033550
164
potential(ionic) = -5.533769
165
166
SPLIT: Orbitals with angular momentum L= 1
167
168
SPLIT: Basis orbitals for state 2p
169
170
izeta = 1
171
lambda = 1.000000
172
rc = 4.139122
173
energy = 0.491454
174
kinetic = 1.445506
175
potential(screened) = -0.954052
176
potential(ionic) = -3.434023
177
178
izeta = 2
179
rmatch = 2.774434
180
splitnorm = 0.627770
181
energy = 1.483725
182
kinetic = 3.945497
183
potential(screened) = -2.461771
184
potential(ionic) = -5.835431
185
186
POLgen: Perturbative polarization orbital with L= 2
187
188
POLgen: Polarization orbital for state 2p
189
190
izeta = 1
191
rc = 4.139122
192
energy = 1.585617
193
kinetic = 2.166931
194
potential(screened) = -0.581314
195
potential(ionic) = -2.778294
196
atom: Total number of Sankey-type orbitals: 13
197
198
atm_pop: Valence configuration (for local Pseudopot. screening):
199
2s( 1.00)
200
2p( 2.00)
201
Vna: chval, zval: 3.00000 3.00000
202
203
Vna: Cut-off radius for the neutral-atom potential: 4.243912
204
205
atom: _________________________________________________________________________
206
207
prinput: Basis input ----------------------------------------------------------
208
209
PAO.BasisType split
210
211
%block ChemicalSpeciesLabel
212
1 201 O-Fraction-0.50000 # Species index, atomic number, species label
213
%endblock ChemicalSpeciesLabel
214
215
%block SyntheticAtoms # Valence config
216
1
217
2 2 3 4
218
1.00000 2.00000 0.00000 0.00000
219
%endblock SyntheticAtoms
220
221
%block PAO.Basis # Define Basis set
222
O-Fraction-0.50000 2 # Species label, number of l-shells
223
n=2 0 2 # n, l, Nzeta
224
4.244 3.389
225
1.000 1.000
226
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
227
4.139 2.774
228
1.000 1.000
229
%endblock PAO.Basis
230
231
prinput: ----------------------------------------------------------------------
232
233
Dumping basis to NetCDF file O-Fraction-0.50000.ion.nc
234
coor: Atomic-coordinates input format = Cartesian coordinates
235
coor: (in Angstroms)
236
237
siesta: Atomic coordinates (Bohr) and species
238
siesta: 0.00000 0.00000 0.00000 1 1
239
siesta: 0.00000 0.00000 2.26767 1 2
240
241
siesta: Automatic unit cell vectors (Ang):
242
siesta: 4.940717 0.000000 0.000000
243
siesta: 0.000000 4.940717 0.000000
244
siesta: 0.000000 0.000000 6.260717
245
246
siesta: System type = molecule
247
248
initatomlists: Number of atoms, orbitals, and projectors: 2 26 32
249
250
siesta: ******************** Simulation parameters ****************************
251
siesta:
252
siesta: The following are some of the parameters of the simulation.
253
siesta: A complete list of the parameters used, including default values,
254
siesta: can be found in file out.fdf
255
siesta:
256
redata: Spin configuration = collinear
257
redata: Number of spin components = 2
258
redata: Time-Reversal Symmetry = T
259
redata: Spin-spiral = F
260
redata: Long output = F
261
redata: Number of Atomic Species = 1
262
redata: Charge density info will appear in .RHO file
263
redata: Write Mulliken Pop. = NO
264
redata: Matel table size (NRTAB) = 1024
265
redata: Mesh Cutoff = 200.0000 Ry
266
redata: Net charge of the system = 0.0000 |e|
267
redata: Min. number of SCF Iter = 0
268
redata: Max. number of SCF Iter = 1000
269
redata: SCF convergence failure will abort job
270
redata: SCF mix quantity = Hamiltonian
271
redata: Mix DM or H after convergence = F
272
redata: Recompute H after scf cycle = F
273
redata: Mix DM in first SCF step = T
274
redata: Write Pulay info on disk = F
275
redata: New DM Mixing Weight = 0.2500
276
redata: New DM Occupancy tolerance = 0.000000000001
277
redata: No kicks to SCF
278
redata: DM Mixing Weight for Kicks = 0.5000
279
redata: Require Harris convergence for SCF = F
280
redata: Harris energy tolerance for SCF = 0.000100 eV
281
redata: Require DM convergence for SCF = T
282
redata: DM tolerance for SCF = 0.000100
283
redata: Require EDM convergence for SCF = F
284
redata: EDM tolerance for SCF = 0.001000 eV
285
redata: Require H convergence for SCF = T
286
redata: Hamiltonian tolerance for SCF = 0.001000 eV
287
redata: Require (free) Energy convergence for SCF = F
288
redata: (free) Energy tolerance for SCF = 0.000100 eV
289
redata: Antiferro initial spin density = F
290
redata: Using Saved Data (generic) = F
291
redata: Use continuation files for DM = F
292
redata: Neglect nonoverlap interactions = F
293
redata: Method of Calculation = Diagonalization
294
redata: Electronic Temperature = 299.9869 K
295
redata: Fix the spin of the system = F
296
redata: Dynamics option = Broyden coord. optimization
297
redata: Variable cell = F
298
redata: Maximum number of CG moves = 40
299
redata: Force tolerance = 0.0400 eV/Ang
300
mix.SCF: Pulay mixing = Pulay
301
mix.SCF: Variant = stable
302
mix.SCF: History steps = 4
303
mix.SCF: Linear mixing weight = 0.250000
304
mix.SCF: Mixing weight = 0.250000
305
mix.SCF: SVD condition = 0.1000E-07
306
mix.SCF: Spin-component mixing all
307
redata: Save all siesta data in one NC = F
308
redata: ***********************************************************************
309
310
%block SCF.Mixers
311
Pulay
312
%endblock SCF.Mixers
313
314
%block SCF.Mixer.Pulay
315
# Mixing method
316
method pulay
317
variant stable
318
319
# Mixing options
320
weight 0.2500
321
weight.linear 0.2500
322
history 4
323
%endblock SCF.Mixer.Pulay
324
325
DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
326
Size of DM history Fstack: 1
327
Total number of electrons: 6.000000
328
Total ionic charge: 6.000000
329
330
* ProcessorY, Blocksize: 2 3
331
332
333
* Orbital distribution balance (max,min): 5 3
334
335
Kpoints in: 1 . Kpoints trimmed: 1
336
337
siesta: k-grid: Number of k-points = 1
338
siesta: k-grid: Cutoff (effective) = 2.470 Ang
339
siesta: k-grid: Supercell and displacements
340
siesta: k-grid: 1 0 0 0.000
341
siesta: k-grid: 0 1 0 0.000
342
siesta: k-grid: 0 0 1 0.000
343
344
diag: Algorithm = D&C
345
diag: Parallel over k = F
346
diag: Use parallel 2D distribution = T
347
diag: Parallel block-size = 3
348
diag: Parallel distribution = 2 x 4
349
diag: Used triangular part = Lower
350
diag: Absolute tolerance = 0.100E-15
351
diag: Orthogonalization factor = 0.100E-05
352
diag: Memory factor = 1.0000
353
354
355
ts: **************************************************************
356
ts: Save H and S matrices = F
357
ts: Save DM and EDM matrices = F
358
ts: Fix Hartree potential = F
359
ts: Only save the overlap matrix S = F
360
ts: **************************************************************
361
362
************************ Begin: TS CHECKS AND WARNINGS ************************
363
************************ End: TS CHECKS AND WARNINGS **************************
364
365
366
====================================
367
Begin Broyden opt. move = 0
368
====================================
369
370
outcell: Unit cell vectors (Ang):
371
4.940717 0.000000 0.000000
372
0.000000 4.940717 0.000000
373
0.000000 0.000000 6.260717
374
375
outcell: Cell vector modules (Ang) : 4.940717 4.940717 6.260717
376
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
377
outcell: Cell volume (Ang**3) : 152.8284
378
<dSpData1D:S at geom step 0
379
<sparsity:sparsity for geom step 0
380
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 7>
381
<dData1D:(new from dSpData1D) n=130, refcount: 1>
382
refcount: 1>
383
new_DM -- step: 1
384
Initializing Density Matrix...
385
DM filled with atomic data:
386
<dSpData2D:DM initialized from atoms
387
<sparsity:sparsity for geom step 0
388
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 8>
389
<dData2D:DM n=130 m=2, refcount: 1>
390
refcount: 1>
391
spin moment: S , {S} = 6.00000 0.0 0.0 6.00000
392
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
393
New grid distribution: 1
394
1 1: 24 1: 12 1: 7
395
2 1: 24 1: 12 8: 14
396
3 1: 24 1: 12 15: 21
397
4 1: 24 1: 12 22: 27
398
5 1: 24 13: 24 1: 7
399
6 1: 24 13: 24 8: 14
400
7 1: 24 13: 24 15: 21
401
8 1: 24 13: 24 22: 27
402
403
InitMesh: MESH = 48 x 48 x 54 = 124416
404
InitMesh: (bp) = 24 x 24 x 27 = 15552
405
InitMesh: Mesh cutoff (required, used) = 200.000 205.608 Ry
406
ExtMesh (bp) on 0 = 68 x 56 x 47 = 178976
407
New grid distribution: 2
408
1 10: 24 10: 24 1: 6
409
2 1: 8 9: 24 7: 27
410
3 10: 24 1: 8 7: 27
411
4 1: 9 10: 24 1: 6
412
5 1: 9 1: 8 7: 27
413
6 9: 24 9: 24 7: 27
414
7 10: 24 1: 9 1: 6
415
8 1: 9 1: 9 1: 6
416
New grid distribution: 3
417
1 11: 24 1: 10 1: 10
418
2 1: 9 1: 9 11: 27
419
3 1: 10 10: 24 11: 27
420
4 10: 24 1: 9 11: 27
421
5 11: 24 11: 24 1: 10
422
6 1: 10 11: 24 1: 10
423
7 11: 24 10: 24 11: 27
424
8 1: 10 1: 10 1: 10
425
Setting up quadratic distribution...
426
ExtMesh (bp) on 0 = 59 x 59 x 46 = 160126
427
PhiOnMesh: Number of (b)points on node 0 = 1350
428
PhiOnMesh: nlist on node 0 = 11939
429
430
stepf: Fermi-Dirac step function
431
432
siesta: Program's energy decomposition (eV):
433
siesta: Ebs = -51.869050
434
siesta: Eions = 388.219918
435
siesta: Ena = 177.988368
436
siesta: Ekin = 127.813164
437
siesta: Enl = 19.249092
438
siesta: Eso = 0.000000
439
siesta: Eldau = 0.000000
440
siesta: DEna = -63.546841
441
siesta: DUscf = 9.529676
442
siesta: DUext = 0.000000
443
siesta: Enegf = 0.000000
444
siesta: Exc = -64.786012
445
siesta: eta*DQ = 0.000000
446
siesta: Emadel = 0.000000
447
siesta: Emeta = 0.000000
448
siesta: Emolmec = 0.000000
449
siesta: Ekinion = 0.000000
450
siesta: Eharris = -205.042326
451
siesta: Etot = -181.972471
452
siesta: FreeEng = -181.972471
453
454
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
455
scf: 1 -205.042326 -181.972471 -181.972471 0.739215 -5.852420 12.047716
456
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
457
timer: Routine,Calls,Time,% = IterSCF 1 0.056 6.29
458
scf: 2 -183.880216 -182.957849 -182.957849 0.078105 -4.208189 8.146835
459
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
460
scf: 3 -184.262024 -183.720406 -183.720406 0.148521 -0.449622 1.599999
461
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
462
scf: 4 -183.756812 -183.741861 -183.741861 0.044801 -0.369358 0.382503
463
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
464
scf: 5 -183.748745 -183.747949 -183.747949 0.011987 0.051134 0.321256
465
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
466
scf: 6 -183.750456 -183.749420 -183.749420 0.007830 -0.114025 0.014095
467
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
468
scf: 7 -183.749426 -183.749424 -183.749424 0.000257 -0.106691 0.005557
469
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
470
scf: 8 -183.749429 -183.749426 -183.749426 0.000227 -0.105951 0.002371
471
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
472
scf: 9 -183.749427 -183.749427 -183.749427 0.000116 -0.104383 0.000152
473
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
474
scf: 10 -183.749427 -183.749427 -183.749427 0.000001 -0.104333 0.000097
475
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
476
477
SCF Convergence by DM+H criterion
478
max |DM_out - DM_in| : 0.0000012754
479
max |H_out - H_in| (eV) : 0.0000969933
480
SCF cycle converged after 10 iterations
481
482
Using DM_out to compute the final energy and forces
483
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
484
485
siesta: E_KS(eV) = -183.7494
486
487
siesta: E_KS - E_eggbox = -183.7494
488
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
489
490
siesta: Atomic forces (eV/Ang):
491
----------------------------------------
492
Tot -0.000000 -0.000000 0.012324
493
----------------------------------------
494
Max 14.359259
495
Res 8.286765 sqrt( Sum f_i^2 / 3N )
496
----------------------------------------
497
Max 14.359259 constrained
498
499
Stress-tensor-Voigt (kbar): -0.11 -0.11 -180.52 -0.00 0.00 0.00
500
(Free)E + p*V (eV/cell) -178.0029
501
Target enthalpy (eV/cell) -183.7494
502
503
Broyden_optim: max_history for broyden: 5
504
Broyden_optim: cycle on maxit: T
505
Broyden_optim: initial inverse jacobian: 1.0000
506
507
Broyden_optim: No of elements: 6
508
509
====================================
510
Begin Broyden opt. move = 1
511
====================================
512
513
outcell: Unit cell vectors (Ang):
514
4.940717 0.000000 0.000000
515
0.000000 4.940717 0.000000
516
0.000000 0.000000 6.260717
517
518
outcell: Cell vector modules (Ang) : 4.940717 4.940717 6.260717
519
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
520
outcell: Cell volume (Ang**3) : 152.8284
521
Gamma-point calculation with multiply-connected orbital pairs
522
Folding of H and S implicitly performed
523
<dSpData1D:S at geom step 1
524
<sparsity:sparsity for geom step 1
525
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 7>
526
<dData1D:(new from dSpData1D) n=130, refcount: 1>
527
refcount: 1>
528
new_DM -- step: 2
529
Re-using DM from previous geometries...
530
Number of DMs in history: 1
531
DM extrapolation coefficients:
532
1 1.00000
533
New DM after history re-use:
534
<dSpData2D:SpM extrapolated using coords
535
<sparsity:sparsity for geom step 1
536
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 9>
537
<dData2D:(temp array for extrapolation) n=130 m=2, refcount: 1>
538
refcount: 1>
539
spin moment: S , {S} = 1.58838 0.0 0.0 1.58838
540
Note: For starting DM, Qtot, Tr[D*S] = 6.00000000 5.70379466
541
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
542
New grid distribution: 1
543
1 1: 24 1: 12 1: 7
544
2 1: 24 1: 12 8: 14
545
3 1: 24 1: 12 15: 21
546
4 1: 24 1: 12 22: 27
547
5 1: 24 13: 24 1: 7
548
6 1: 24 13: 24 8: 14
549
7 1: 24 13: 24 15: 21
550
8 1: 24 13: 24 22: 27
551
552
InitMesh: MESH = 48 x 48 x 54 = 124416
553
InitMesh: (bp) = 24 x 24 x 27 = 15552
554
InitMesh: Mesh cutoff (required, used) = 200.000 205.608 Ry
555
ExtMesh (bp) on 0 = 68 x 56 x 47 = 178976
556
New grid distribution: 2
557
1 10: 24 1: 9 1: 6
558
2 10: 24 1: 9 7: 27
559
3 1: 9 1: 9 7: 27
560
4 1: 9 10: 24 1: 6
561
5 10: 24 10: 24 1: 6
562
6 10: 24 10: 24 7: 27
563
7 1: 9 10: 24 7: 27
564
8 1: 9 1: 9 1: 6
565
New grid distribution: 3
566
1 11: 24 11: 24 1: 11
567
2 1: 10 1: 10 1: 11
568
3 11: 24 1: 10 12: 27
569
4 1: 10 1: 10 12: 27
570
5 11: 24 1: 10 1: 11
571
6 1: 10 11: 24 1: 11
572
7 11: 24 11: 24 12: 27
573
8 1: 10 11: 24 12: 27
574
Setting up quadratic distribution...
575
ExtMesh (bp) on 0 = 59 x 53 x 46 = 143842
576
PhiOnMesh: Number of (b)points on node 0 = 810
577
PhiOnMesh: nlist on node 0 = 10060
578
579
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
580
scf: 1 -182.856637 -185.428955 -185.429541 0.296832 1.034101 0.951785
581
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
582
scf: 2 -185.086900 -185.439269 -185.477185 0.258738 0.663954 1.157227
583
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
584
scf: 3 -185.562773 -185.563406 -185.593499 0.204950 0.782414 0.348139
585
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
586
scf: 4 -185.567479 -185.567638 -185.611000 0.052571 0.714764 0.161806
587
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
588
scf: 5 -185.563329 -185.567191 -185.616504 0.076526 0.595190 0.462970
589
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
590
scf: 6 -185.567502 -185.570104 -185.616109 0.058674 0.667839 0.077522
591
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
592
scf: 7 -185.566515 -185.570164 -185.619297 0.066528 0.627010 0.266049
593
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
594
scf: 8 -185.573605 -185.572355 -185.621691 0.008163 0.660991 0.013215
595
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
596
scf: 9 -185.572358 -185.572357 -185.621700 0.000703 0.661348 0.010668
597
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
598
scf: 10 -185.572348 -185.572352 -185.621710 0.002036 0.662214 0.004856
599
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
600
scf: 11 -185.572339 -185.572345 -185.621707 0.001137 0.663816 0.005154
601
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
602
scf: 12 -185.572354 -185.572350 -185.621710 0.000601 0.664708 0.002139
603
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
604
scf: 13 -185.572356 -185.572353 -185.621711 0.000532 0.664947 0.000154
605
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
606
scf: 14 -185.572353 -185.572353 -185.621711 0.000035 0.664968 0.000080
607
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
608
609
SCF Convergence by DM+H criterion
610
max |DM_out - DM_in| : 0.0000346819
611
max |H_out - H_in| (eV) : 0.0000799737
612
SCF cycle converged after 14 iterations
613
614
Using DM_out to compute the final energy and forces
615
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
616
617
siesta: E_KS(eV) = -185.5724
618
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
619
620
siesta: Atomic forces (eV/Ang):
621
----------------------------------------
622
Tot 0.000000 -0.000000 -0.091440
623
----------------------------------------
624
Max 0.228897
625
Res 0.109002 sqrt( Sum f_i^2 / 3N )
626
----------------------------------------
627
Max 0.228897 constrained
628
629
Stress-tensor-Voigt (kbar): 0.00 0.00 -3.07 0.00 0.00 -0.00
630
(Free)E + p*V (eV/cell) -185.5243
631
Target enthalpy (eV/cell) -185.6217
632
633
====================================
634
Begin Broyden opt. move = 2
635
====================================
636
637
outcell: Unit cell vectors (Ang):
638
4.940717 0.000000 0.000000
639
0.000000 4.940717 0.000000
640
0.000000 0.000000 6.260717
641
642
outcell: Cell vector modules (Ang) : 4.940717 4.940717 6.260717
643
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
644
outcell: Cell volume (Ang**3) : 152.8284
645
Gamma-point calculation with multiply-connected orbital pairs
646
Folding of H and S implicitly performed
647
<dSpData1D:S at geom step 2
648
<sparsity:sparsity for geom step 2
649
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 7>
650
<dData1D:(new from dSpData1D) n=130, refcount: 1>
651
refcount: 1>
652
new_DM -- step: 3
653
Re-using DM from previous geometries...
654
Number of DMs in history: 1
655
DM extrapolation coefficients:
656
1 1.00000
657
New DM after history re-use:
658
<dSpData2D:SpM extrapolated using coords
659
<sparsity:sparsity for geom step 2
660
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 9>
661
<dData2D:(temp array for extrapolation) n=130 m=2, refcount: 1>
662
refcount: 1>
663
spin moment: S , {S} = 1.99697 0.0 0.0 1.99697
664
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
665
New grid distribution: 1
666
1 1: 24 1: 12 1: 7
667
2 1: 24 1: 12 8: 14
668
3 1: 24 1: 12 15: 21
669
4 1: 24 1: 12 22: 27
670
5 1: 24 13: 24 1: 7
671
6 1: 24 13: 24 8: 14
672
7 1: 24 13: 24 15: 21
673
8 1: 24 13: 24 22: 27
674
675
InitMesh: MESH = 48 x 48 x 54 = 124416
676
InitMesh: (bp) = 24 x 24 x 27 = 15552
677
InitMesh: Mesh cutoff (required, used) = 200.000 205.608 Ry
678
ExtMesh (bp) on 0 = 68 x 56 x 47 = 178976
679
New grid distribution: 2
680
1 10: 24 1: 9 1: 6
681
2 10: 24 1: 9 7: 27
682
3 1: 9 1: 9 7: 27
683
4 1: 9 10: 24 1: 6
684
5 10: 24 10: 24 1: 6
685
6 10: 24 10: 24 7: 27
686
7 1: 9 10: 24 7: 27
687
8 1: 9 1: 9 1: 6
688
New grid distribution: 3
689
1 11: 24 11: 24 1: 11
690
2 1: 10 1: 10 1: 11
691
3 11: 24 1: 10 12: 27
692
4 1: 10 1: 10 12: 27
693
5 11: 24 1: 10 1: 11
694
6 1: 10 11: 24 1: 11
695
7 11: 24 11: 24 12: 27
696
8 1: 10 11: 24 12: 27
697
Setting up quadratic distribution...
698
ExtMesh (bp) on 0 = 59 x 53 x 46 = 143842
699
PhiOnMesh: Number of (b)points on node 0 = 810
700
PhiOnMesh: nlist on node 0 = 10039
701
702
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
703
scf: 1 -185.563240 -185.575776 -185.623517 0.034029 0.677577 0.151539
704
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
705
scf: 2 -185.568212 -185.573332 -185.622613 0.027062 0.702105 0.125738
706
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
707
scf: 3 -185.577091 -185.575666 -185.624234 0.016827 0.690653 0.025099
708
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
709
scf: 4 -185.575880 -185.575771 -185.624257 0.001322 0.696053 0.002139
710
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
711
scf: 5 -185.576033 -185.575904 -185.624261 0.001830 0.696045 0.007365
712
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
713
scf: 6 -185.575881 -185.575893 -185.624264 0.000175 0.696802 0.000564
714
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
715
scf: 7 -185.575896 -185.575895 -185.624264 0.000020 0.696894 0.000281
716
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
717
718
SCF Convergence by DM+H criterion
719
max |DM_out - DM_in| : 0.0000197908
720
max |H_out - H_in| (eV) : 0.0002807601
721
SCF cycle converged after 7 iterations
722
723
Using DM_out to compute the final energy and forces
724
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
725
726
siesta: E_KS(eV) = -185.5759
727
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
728
729
siesta: Atomic forces (eV/Ang):
730
----------------------------------------
731
Tot -0.000000 0.000000 -0.112143
732
----------------------------------------
733
Max 0.518749
734
Res 0.269082 sqrt( Sum f_i^2 / 3N )
735
----------------------------------------
736
Max 0.518749 constrained
737
738
Stress-tensor-Voigt (kbar): 0.00 0.00 -8.43 -0.00 -0.00 -0.00
739
(Free)E + p*V (eV/cell) -185.3565
740
Target enthalpy (eV/cell) -185.6243
741
742
====================================
743
Begin Broyden opt. move = 3
744
====================================
745
746
outcell: Unit cell vectors (Ang):
747
4.940717 0.000000 0.000000
748
0.000000 4.940717 0.000000
749
0.000000 0.000000 6.260717
750
751
outcell: Cell vector modules (Ang) : 4.940717 4.940717 6.260717
752
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
753
outcell: Cell volume (Ang**3) : 152.8284
754
<dSpData1D:S at geom step 3
755
<sparsity:sparsity for geom step 3
756
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 7>
757
<dData1D:(new from dSpData1D) n=130, refcount: 1>
758
refcount: 1>
759
new_DM -- step: 4
760
Re-using DM from previous geometries...
761
Number of DMs in history: 1
762
DM extrapolation coefficients:
763
1 1.00000
764
New DM after history re-use:
765
<dSpData2D:SpM extrapolated using coords
766
<sparsity:sparsity for geom step 3
767
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 9>
768
<dData2D:(temp array for extrapolation) n=130 m=2, refcount: 1>
769
refcount: 1>
770
spin moment: S , {S} = 2.02453 0.0 0.0 2.02453
771
Note: For starting DM, Qtot, Tr[D*S] = 6.00000000 6.03173289
772
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
773
New grid distribution: 1
774
1 1: 24 1: 12 1: 7
775
2 1: 24 1: 12 8: 14
776
3 1: 24 1: 12 15: 21
777
4 1: 24 1: 12 22: 27
778
5 1: 24 13: 24 1: 7
779
6 1: 24 13: 24 8: 14
780
7 1: 24 13: 24 15: 21
781
8 1: 24 13: 24 22: 27
782
783
InitMesh: MESH = 48 x 48 x 54 = 124416
784
InitMesh: (bp) = 24 x 24 x 27 = 15552
785
InitMesh: Mesh cutoff (required, used) = 200.000 205.608 Ry
786
ExtMesh (bp) on 0 = 68 x 56 x 47 = 178976
787
New grid distribution: 2
788
1 10: 24 1: 9 1: 6
789
2 10: 24 1: 9 7: 27
790
3 1: 9 1: 9 7: 27
791
4 1: 9 10: 24 1: 6
792
5 10: 24 10: 24 1: 6
793
6 10: 24 10: 24 7: 27
794
7 1: 9 10: 24 7: 27
795
8 1: 9 1: 9 1: 6
796
New grid distribution: 3
797
1 11: 24 11: 24 1: 11
798
2 1: 10 1: 10 1: 11
799
3 11: 24 1: 10 12: 27
800
4 1: 10 1: 10 12: 27
801
5 11: 24 1: 10 1: 11
802
6 1: 10 11: 24 1: 11
803
7 11: 24 11: 24 12: 27
804
8 1: 10 11: 24 12: 27
805
Setting up quadratic distribution...
806
ExtMesh (bp) on 0 = 59 x 53 x 46 = 143842
807
PhiOnMesh: Number of (b)points on node 0 = 810
808
PhiOnMesh: nlist on node 0 = 10241
809
810
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
811
scf: 1 -185.857959 -185.655247 -185.661600 0.200020 0.614391 0.867149
812
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
813
scf: 2 -185.657189 -185.663173 -185.678034 0.020018 0.543879 0.205424
814
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
815
scf: 3 -185.682103 -185.673478 -185.683658 0.007377 0.552188 0.158950
816
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
817
scf: 4 -185.681687 -185.677544 -185.684719 0.004199 0.532672 0.023312
818
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
819
scf: 5 -185.680551 -185.679064 -185.684794 0.001790 0.543358 0.031129
820
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
821
scf: 6 -185.679644 -185.679355 -185.684841 0.000795 0.543418 0.002465
822
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
823
scf: 7 -185.679491 -185.679423 -185.684842 0.000085 0.543615 0.001149
824
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
825
scf: 8 -185.679570 -185.679496 -185.684842 0.000086 0.543896 0.000650
826
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
827
828
SCF Convergence by DM+H criterion
829
max |DM_out - DM_in| : 0.0000861179
830
max |H_out - H_in| (eV) : 0.0006500324
831
SCF cycle converged after 8 iterations
832
833
Using DM_out to compute the final energy and forces
834
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
835
836
siesta: E_KS(eV) = -185.6795
837
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
838
839
siesta: Atomic forces (eV/Ang):
840
----------------------------------------
841
Tot -0.000000 0.000000 0.032553
842
----------------------------------------
843
Max 1.611743
844
Res 0.921191 sqrt( Sum f_i^2 / 3N )
845
----------------------------------------
846
Max 1.611743 constrained
847
848
Stress-tensor-Voigt (kbar): -0.25 -0.25 28.89 0.00 0.00 -0.00
849
(Free)E + p*V (eV/cell) -186.5876
850
Target enthalpy (eV/cell) -185.6848
851
852
====================================
853
Begin Broyden opt. move = 4
854
====================================
855
856
outcell: Unit cell vectors (Ang):
857
4.940717 0.000000 0.000000
858
0.000000 4.940717 0.000000
859
0.000000 0.000000 6.260717
860
861
outcell: Cell vector modules (Ang) : 4.940717 4.940717 6.260717
862
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
863
outcell: Cell volume (Ang**3) : 152.8284
864
<dSpData1D:S at geom step 4
865
<sparsity:sparsity for geom step 4
866
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 7>
867
<dData1D:(new from dSpData1D) n=130, refcount: 1>
868
refcount: 1>
869
new_DM -- step: 5
870
Re-using DM from previous geometries...
871
Number of DMs in history: 1
872
DM extrapolation coefficients:
873
1 1.00000
874
New DM after history re-use:
875
<dSpData2D:SpM extrapolated using coords
876
<sparsity:sparsity for geom step 4
877
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 9>
878
<dData2D:(temp array for extrapolation) n=130 m=2, refcount: 1>
879
refcount: 1>
880
spin moment: S , {S} = 2.00976 0.0 0.0 2.00976
881
Note: For starting DM, Qtot, Tr[D*S] = 6.00000000 6.01017437
882
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
883
New grid distribution: 1
884
1 1: 24 1: 12 1: 7
885
2 1: 24 1: 12 8: 14
886
3 1: 24 1: 12 15: 21
887
4 1: 24 1: 12 22: 27
888
5 1: 24 13: 24 1: 7
889
6 1: 24 13: 24 8: 14
890
7 1: 24 13: 24 15: 21
891
8 1: 24 13: 24 22: 27
892
893
InitMesh: MESH = 48 x 48 x 54 = 124416
894
InitMesh: (bp) = 24 x 24 x 27 = 15552
895
InitMesh: Mesh cutoff (required, used) = 200.000 205.608 Ry
896
ExtMesh (bp) on 0 = 68 x 56 x 47 = 178976
897
New grid distribution: 2
898
1 10: 24 1: 9 1: 6
899
2 10: 24 1: 9 7: 27
900
3 1: 9 1: 9 7: 27
901
4 1: 9 10: 24 1: 6
902
5 10: 24 10: 24 1: 6
903
6 10: 24 10: 24 7: 27
904
7 1: 9 10: 24 7: 27
905
8 1: 9 1: 9 1: 6
906
New grid distribution: 3
907
1 11: 24 11: 24 1: 11
908
2 1: 10 1: 10 1: 11
909
3 11: 24 1: 10 12: 27
910
4 1: 10 1: 10 12: 27
911
5 11: 24 1: 10 1: 11
912
6 1: 10 11: 24 1: 11
913
7 11: 24 11: 24 12: 27
914
8 1: 10 11: 24 12: 27
915
Setting up quadratic distribution...
916
ExtMesh (bp) on 0 = 59 x 53 x 46 = 143842
917
PhiOnMesh: Number of (b)points on node 0 = 810
918
PhiOnMesh: nlist on node 0 = 10261
919
920
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
921
scf: 1 -185.769082 -185.703829 -185.706481 0.004463 0.526454 0.021306
922
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
923
scf: 2 -185.704457 -185.704145 -185.706492 0.000946 0.539052 0.007107
924
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
925
scf: 3 -185.704055 -185.704100 -185.706493 0.000178 0.536929 0.002595
926
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
927
scf: 4 -185.704126 -185.704113 -185.706493 0.000024 0.537256 0.001596
928
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
929
scf: 5 -185.704146 -185.704129 -185.706493 0.000030 0.537505 0.000271
930
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
931
932
SCF Convergence by DM+H criterion
933
max |DM_out - DM_in| : 0.0000297605
934
max |H_out - H_in| (eV) : 0.0002711788
935
SCF cycle converged after 5 iterations
936
937
Using DM_out to compute the final energy and forces
938
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
939
940
siesta: E_KS(eV) = -185.7041
941
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
942
943
siesta: Atomic forces (eV/Ang):
944
----------------------------------------
945
Tot 0.000000 -0.000000 0.022227
946
----------------------------------------
947
Max 1.524182
948
Res 0.873594 sqrt( Sum f_i^2 / 3N )
949
----------------------------------------
950
Max 1.524182 constrained
951
952
Stress-tensor-Voigt (kbar): -0.30 -0.30 27.02 -0.00 -0.00 -0.00
953
(Free)E + p*V (eV/cell) -186.5467
954
Target enthalpy (eV/cell) -185.7065
955
956
====================================
957
Begin Broyden opt. move = 5
958
====================================
959
960
outcell: Unit cell vectors (Ang):
961
4.940717 0.000000 0.000000
962
0.000000 4.940717 0.000000
963
0.000000 0.000000 6.260717
964
965
outcell: Cell vector modules (Ang) : 4.940717 4.940717 6.260717
966
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
967
outcell: Cell volume (Ang**3) : 152.8284
968
<dSpData1D:S at geom step 5
969
<sparsity:sparsity for geom step 5
970
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 7>
971
<dData1D:(new from dSpData1D) n=130, refcount: 1>
972
refcount: 1>
973
new_DM -- step: 6
974
Re-using DM from previous geometries...
975
Number of DMs in history: 1
976
DM extrapolation coefficients:
977
1 1.00000
978
New DM after history re-use:
979
<dSpData2D:SpM extrapolated using coords
980
<sparsity:sparsity for geom step 5
981
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 9>
982
<dData2D:(temp array for extrapolation) n=130 m=2, refcount: 1>
983
refcount: 1>
984
spin moment: S , {S} = 2.00672 0.0 0.0 2.00672
985
Note: For starting DM, Qtot, Tr[D*S] = 6.00000000 6.00695017
986
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
987
New grid distribution: 1
988
1 1: 24 1: 12 1: 7
989
2 1: 24 1: 12 8: 14
990
3 1: 24 1: 12 15: 21
991
4 1: 24 1: 12 22: 27
992
5 1: 24 13: 24 1: 7
993
6 1: 24 13: 24 8: 14
994
7 1: 24 13: 24 15: 21
995
8 1: 24 13: 24 22: 27
996
997
InitMesh: MESH = 48 x 48 x 54 = 124416
998
InitMesh: (bp) = 24 x 24 x 27 = 15552
999
InitMesh: Mesh cutoff (required, used) = 200.000 205.608 Ry
1000
ExtMesh (bp) on 0 = 68 x 56 x 47 = 178976
1001
New grid distribution: 2
1002
1 10: 24 1: 9 1: 6
1003
2 10: 24 1: 9 7: 27
1004
3 1: 9 1: 9 7: 27
1005
4 1: 9 10: 24 1: 6
1006
5 10: 24 10: 24 1: 6
1007
6 10: 24 10: 24 7: 27
1008
7 1: 9 10: 24 7: 27
1009
8 1: 9 1: 9 1: 6
1010
New grid distribution: 3
1011
1 11: 24 11: 24 1: 11
1012
2 1: 10 1: 10 1: 11
1013
3 11: 24 1: 10 12: 27
1014
4 1: 10 1: 10 12: 27
1015
5 11: 24 1: 10 1: 11
1016
6 1: 10 11: 24 1: 11
1017
7 11: 24 11: 24 12: 27
1018
8 1: 10 11: 24 12: 27
1019
Setting up quadratic distribution...
1020
ExtMesh (bp) on 0 = 59 x 53 x 46 = 143842
1021
PhiOnMesh: Number of (b)points on node 0 = 810
1022
PhiOnMesh: nlist on node 0 = 10297
1023
1024
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1025
scf: 1 -185.762419 -185.718987 -185.720431 0.003031 0.525298 0.015597
1026
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1027
scf: 2 -185.719226 -185.719108 -185.720437 0.000672 0.534075 0.004283
1028
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1029
scf: 3 -185.719069 -185.719089 -185.720438 0.000121 0.532647 0.000788
1030
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1031
scf: 4 -185.719090 -185.719089 -185.720438 0.000010 0.532801 0.000477
1032
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1033
1034
SCF Convergence by DM+H criterion
1035
max |DM_out - DM_in| : 0.0000102881
1036
max |H_out - H_in| (eV) : 0.0004770676
1037
SCF cycle converged after 4 iterations
1038
1039
Using DM_out to compute the final energy and forces
1040
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1041
1042
siesta: E_KS(eV) = -185.7191
1043
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1044
1045
siesta: Atomic forces (eV/Ang):
1046
----------------------------------------
1047
Tot 0.000000 -0.000000 -0.001511
1048
----------------------------------------
1049
Max 1.438163
1050
Res 0.829888 sqrt( Sum f_i^2 / 3N )
1051
----------------------------------------
1052
Max 1.438163 constrained
1053
1054
Stress-tensor-Voigt (kbar): -0.29 -0.29 25.40 -0.00 -0.00 -0.00
1055
(Free)E + p*V (eV/cell) -186.5098
1056
Target enthalpy (eV/cell) -185.7204
1057
1058
====================================
1059
Begin Broyden opt. move = 6
1060
====================================
1061
1062
outcell: Unit cell vectors (Ang):
1063
4.940717 0.000000 0.000000
1064
0.000000 4.940717 0.000000
1065
0.000000 0.000000 6.260717
1066
1067
outcell: Cell vector modules (Ang) : 4.940717 4.940717 6.260717
1068
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1069
outcell: Cell volume (Ang**3) : 152.8284
1070
<dSpData1D:S at geom step 6
1071
<sparsity:sparsity for geom step 6
1072
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 7>
1073
<dData1D:(new from dSpData1D) n=130, refcount: 1>
1074
refcount: 1>
1075
new_DM -- step: 7
1076
Re-using DM from previous geometries...
1077
Number of DMs in history: 1
1078
DM extrapolation coefficients:
1079
1 1.00000
1080
New DM after history re-use:
1081
<dSpData2D:SpM extrapolated using coords
1082
<sparsity:sparsity for geom step 6
1083
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 9>
1084
<dData2D:(temp array for extrapolation) n=130 m=2, refcount: 1>
1085
refcount: 1>
1086
spin moment: S , {S} = 2.00714 0.0 0.0 2.00714
1087
Note: For starting DM, Qtot, Tr[D*S] = 6.00000000 6.00734885
1088
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1089
New grid distribution: 1
1090
1 1: 24 1: 12 1: 7
1091
2 1: 24 1: 12 8: 14
1092
3 1: 24 1: 12 15: 21
1093
4 1: 24 1: 12 22: 27
1094
5 1: 24 13: 24 1: 7
1095
6 1: 24 13: 24 8: 14
1096
7 1: 24 13: 24 15: 21
1097
8 1: 24 13: 24 22: 27
1098
1099
InitMesh: MESH = 48 x 48 x 54 = 124416
1100
InitMesh: (bp) = 24 x 24 x 27 = 15552
1101
InitMesh: Mesh cutoff (required, used) = 200.000 205.608 Ry
1102
ExtMesh (bp) on 0 = 68 x 56 x 47 = 178976
1103
New grid distribution: 2
1104
1 10: 24 1: 9 1: 6
1105
2 10: 24 1: 9 7: 27
1106
3 1: 9 1: 9 7: 27
1107
4 1: 9 10: 24 1: 6
1108
5 10: 24 10: 24 1: 6
1109
6 10: 24 10: 24 7: 27
1110
7 1: 9 10: 24 7: 27
1111
8 1: 9 1: 9 1: 6
1112
New grid distribution: 3
1113
1 11: 24 11: 24 1: 11
1114
2 1: 10 1: 10 1: 11
1115
3 11: 24 1: 10 12: 27
1116
4 1: 10 1: 10 12: 27
1117
5 11: 24 1: 10 1: 11
1118
6 1: 10 11: 24 1: 11
1119
7 11: 24 11: 24 12: 27
1120
8 1: 10 11: 24 12: 27
1121
Setting up quadratic distribution...
1122
ExtMesh (bp) on 0 = 59 x 53 x 46 = 143842
1123
PhiOnMesh: Number of (b)points on node 0 = 810
1124
PhiOnMesh: nlist on node 0 = 10290
1125
1126
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1127
scf: 1 -185.779032 -185.733807 -185.734585 0.002792 0.520346 0.016444
1128
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1129
scf: 2 -185.733951 -185.733881 -185.734593 0.000691 0.529570 0.003249
1130
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1131
scf: 3 -185.733859 -185.733870 -185.734594 0.000114 0.528139 0.000860
1132
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1133
scf: 4 -185.733868 -185.733869 -185.734594 0.000007 0.528279 0.000208
1134
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1135
1136
SCF Convergence by DM+H criterion
1137
max |DM_out - DM_in| : 0.0000074921
1138
max |H_out - H_in| (eV) : 0.0002078020
1139
SCF cycle converged after 4 iterations
1140
1141
Using DM_out to compute the final energy and forces
1142
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1143
1144
siesta: E_KS(eV) = -185.7339
1145
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1146
1147
siesta: Atomic forces (eV/Ang):
1148
----------------------------------------
1149
Tot -0.000000 0.000000 -0.003818
1150
----------------------------------------
1151
Max 1.368341
1152
Res 0.788910 sqrt( Sum f_i^2 / 3N )
1153
----------------------------------------
1154
Max 1.368341 constrained
1155
1156
Stress-tensor-Voigt (kbar): -0.28 -0.28 24.44 -0.00 -0.00 0.00
1157
(Free)E + p*V (eV/cell) -186.4939
1158
Target enthalpy (eV/cell) -185.7346
1159
1160
====================================
1161
Begin Broyden opt. move = 7
1162
====================================
1163
1164
outcell: Unit cell vectors (Ang):
1165
4.940717 0.000000 0.000000
1166
0.000000 4.940717 0.000000
1167
0.000000 0.000000 6.260717
1168
1169
outcell: Cell vector modules (Ang) : 4.940717 4.940717 6.260717
1170
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1171
outcell: Cell volume (Ang**3) : 152.8284
1172
<dSpData1D:S at geom step 7
1173
<sparsity:sparsity for geom step 7
1174
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 7>
1175
<dData1D:(new from dSpData1D) n=130, refcount: 1>
1176
refcount: 1>
1177
new_DM -- step: 8
1178
Re-using DM from previous geometries...
1179
Number of DMs in history: 1
1180
DM extrapolation coefficients:
1181
1 1.00000
1182
New DM after history re-use:
1183
<dSpData2D:SpM extrapolated using coords
1184
<sparsity:sparsity for geom step 7
1185
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 9>
1186
<dData2D:(temp array for extrapolation) n=130 m=2, refcount: 1>
1187
refcount: 1>
1188
spin moment: S , {S} = 2.03373 0.0 0.0 2.03373
1189
Note: For starting DM, Qtot, Tr[D*S] = 6.00000000 6.03447273
1190
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1191
New grid distribution: 1
1192
1 1: 24 1: 12 1: 7
1193
2 1: 24 1: 12 8: 14
1194
3 1: 24 1: 12 15: 21
1195
4 1: 24 1: 12 22: 27
1196
5 1: 24 13: 24 1: 7
1197
6 1: 24 13: 24 8: 14
1198
7 1: 24 13: 24 15: 21
1199
8 1: 24 13: 24 22: 27
1200
1201
InitMesh: MESH = 48 x 48 x 54 = 124416
1202
InitMesh: (bp) = 24 x 24 x 27 = 15552
1203
InitMesh: Mesh cutoff (required, used) = 200.000 205.608 Ry
1204
ExtMesh (bp) on 0 = 68 x 56 x 47 = 178976
1205
New grid distribution: 2
1206
1 10: 24 1: 9 1: 6
1207
2 10: 24 1: 9 7: 27
1208
3 1: 9 1: 9 7: 27
1209
4 1: 9 10: 24 1: 6
1210
5 10: 24 10: 24 1: 6
1211
6 10: 24 10: 24 7: 27
1212
7 1: 9 10: 24 7: 27
1213
8 1: 9 1: 9 1: 6
1214
New grid distribution: 3
1215
1 11: 24 11: 24 1: 11
1216
2 1: 10 1: 10 1: 11
1217
3 11: 24 1: 10 12: 27
1218
4 1: 10 1: 10 12: 27
1219
5 11: 24 1: 10 1: 11
1220
6 1: 10 11: 24 1: 11
1221
7 11: 24 11: 24 12: 27
1222
8 1: 10 11: 24 12: 27
1223
Setting up quadratic distribution...
1224
ExtMesh (bp) on 0 = 59 x 53 x 46 = 143842
1225
PhiOnMesh: Number of (b)points on node 0 = 810
1226
PhiOnMesh: nlist on node 0 = 10355
1227
1228
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1229
scf: 1 -185.984861 -185.785332 -185.785390 0.017926 0.462970 0.084124
1230
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1231
scf: 2 -185.785697 -185.785563 -185.785599 0.003398 0.509450 0.017380
1232
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1233
scf: 3 -185.785580 -185.785566 -185.785606 0.000567 0.502130 0.003655
1234
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1235
scf: 4 -185.785568 -185.785567 -185.785607 0.000031 0.502392 0.001110
1236
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1237
scf: 5 -185.785567 -185.785567 -185.785607 0.000009 0.502498 0.000568
1238
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1239
1240
SCF Convergence by DM+H criterion
1241
max |DM_out - DM_in| : 0.0000090551
1242
max |H_out - H_in| (eV) : 0.0005678070
1243
SCF cycle converged after 5 iterations
1244
1245
Using DM_out to compute the final energy and forces
1246
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1247
1248
siesta: E_KS(eV) = -185.7856
1249
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1250
1251
siesta: Atomic forces (eV/Ang):
1252
----------------------------------------
1253
Tot 0.000000 -0.000000 -0.009962
1254
----------------------------------------
1255
Max 0.880787
1256
Res 0.505655 sqrt( Sum f_i^2 / 3N )
1257
----------------------------------------
1258
Max 0.880787 constrained
1259
1260
Stress-tensor-Voigt (kbar): -0.24 -0.24 14.90 0.00 0.00 -0.00
1261
(Free)E + p*V (eV/cell) -186.2444
1262
Target enthalpy (eV/cell) -185.7856
1263
1264
====================================
1265
Begin Broyden opt. move = 8
1266
====================================
1267
1268
outcell: Unit cell vectors (Ang):
1269
4.940717 0.000000 0.000000
1270
0.000000 4.940717 0.000000
1271
0.000000 0.000000 6.260717
1272
1273
outcell: Cell vector modules (Ang) : 4.940717 4.940717 6.260717
1274
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1275
outcell: Cell volume (Ang**3) : 152.8284
1276
<dSpData1D:S at geom step 8
1277
<sparsity:sparsity for geom step 8
1278
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 7>
1279
<dData1D:(new from dSpData1D) n=130, refcount: 1>
1280
refcount: 1>
1281
new_DM -- step: 9
1282
Re-using DM from previous geometries...
1283
Number of DMs in history: 1
1284
DM extrapolation coefficients:
1285
1 1.00000
1286
New DM after history re-use:
1287
<dSpData2D:SpM extrapolated using coords
1288
<sparsity:sparsity for geom step 8
1289
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 9>
1290
<dData2D:(temp array for extrapolation) n=130 m=2, refcount: 1>
1291
refcount: 1>
1292
spin moment: S , {S} = 2.02861 0.0 0.0 2.02861
1293
Note: For starting DM, Qtot, Tr[D*S] = 6.00000000 6.02824266
1294
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1295
New grid distribution: 1
1296
1 1: 24 1: 12 1: 7
1297
2 1: 24 1: 12 8: 14
1298
3 1: 24 1: 12 15: 21
1299
4 1: 24 1: 12 22: 27
1300
5 1: 24 13: 24 1: 7
1301
6 1: 24 13: 24 8: 14
1302
7 1: 24 13: 24 15: 21
1303
8 1: 24 13: 24 22: 27
1304
1305
InitMesh: MESH = 48 x 48 x 54 = 124416
1306
InitMesh: (bp) = 24 x 24 x 27 = 15552
1307
InitMesh: Mesh cutoff (required, used) = 200.000 205.608 Ry
1308
ExtMesh (bp) on 0 = 68 x 56 x 47 = 178976
1309
New grid distribution: 2
1310
1 10: 24 1: 9 1: 6
1311
2 10: 24 1: 9 7: 27
1312
3 1: 9 1: 9 7: 27
1313
4 1: 9 10: 24 1: 6
1314
5 10: 24 10: 24 1: 6
1315
6 10: 24 10: 24 7: 27
1316
7 1: 9 10: 24 7: 27
1317
8 1: 9 1: 9 1: 6
1318
New grid distribution: 3
1319
1 11: 24 11: 24 1: 11
1320
2 1: 10 1: 10 1: 11
1321
3 11: 24 1: 10 12: 27
1322
4 1: 10 1: 10 12: 27
1323
5 11: 24 1: 10 1: 11
1324
6 1: 10 11: 24 1: 11
1325
7 11: 24 11: 24 12: 27
1326
8 1: 10 11: 24 12: 27
1327
Setting up quadratic distribution...
1328
ExtMesh (bp) on 0 = 59 x 53 x 46 = 143842
1329
PhiOnMesh: Number of (b)points on node 0 = 810
1330
PhiOnMesh: nlist on node 0 = 10296
1331
1332
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1333
scf: 1 -185.968802 -185.810242 -185.810246 0.013814 0.447047 0.074075
1334
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1335
scf: 2 -185.810486 -185.810394 -185.810396 0.002916 0.488270 0.015764
1336
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1337
scf: 3 -185.810419 -185.810408 -185.810410 0.000488 0.481713 0.002931
1338
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1339
scf: 4 -185.810409 -185.810408 -185.810411 0.000025 0.481823 0.001024
1340
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1341
scf: 5 -185.810408 -185.810408 -185.810411 0.000008 0.481901 0.000526
1342
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1343
1344
SCF Convergence by DM+H criterion
1345
max |DM_out - DM_in| : 0.0000081628
1346
max |H_out - H_in| (eV) : 0.0005257475
1347
SCF cycle converged after 5 iterations
1348
1349
Using DM_out to compute the final energy and forces
1350
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1351
1352
siesta: E_KS(eV) = -185.8104
1353
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1354
1355
siesta: Atomic forces (eV/Ang):
1356
----------------------------------------
1357
Tot -0.000000 0.000000 -0.012336
1358
----------------------------------------
1359
Max 0.401021
1360
Res 0.227996 sqrt( Sum f_i^2 / 3N )
1361
----------------------------------------
1362
Max 0.401021 constrained
1363
1364
Stress-tensor-Voigt (kbar): -0.25 -0.25 6.57 -0.00 -0.00 0.00
1365
(Free)E + p*V (eV/cell) -186.0033
1366
Target enthalpy (eV/cell) -185.8104
1367
1368
====================================
1369
Begin Broyden opt. move = 9
1370
====================================
1371
1372
outcell: Unit cell vectors (Ang):
1373
4.940717 0.000000 0.000000
1374
0.000000 4.940717 0.000000
1375
0.000000 0.000000 6.260717
1376
1377
outcell: Cell vector modules (Ang) : 4.940717 4.940717 6.260717
1378
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1379
outcell: Cell volume (Ang**3) : 152.8284
1380
<dSpData1D:S at geom step 9
1381
<sparsity:sparsity for geom step 9
1382
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 7>
1383
<dData1D:(new from dSpData1D) n=130, refcount: 1>
1384
refcount: 1>
1385
new_DM -- step: 10
1386
Re-using DM from previous geometries...
1387
Number of DMs in history: 1
1388
DM extrapolation coefficients:
1389
1 1.00000
1390
New DM after history re-use:
1391
<dSpData2D:SpM extrapolated using coords
1392
<sparsity:sparsity for geom step 9
1393
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 9>
1394
<dData2D:(temp array for extrapolation) n=130 m=2, refcount: 1>
1395
refcount: 1>
1396
spin moment: S , {S} = 2.02613 0.0 0.0 2.02613
1397
Note: For starting DM, Qtot, Tr[D*S] = 6.00000000 6.02527549
1398
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1399
New grid distribution: 1
1400
1 1: 24 1: 12 1: 7
1401
2 1: 24 1: 12 8: 14
1402
3 1: 24 1: 12 15: 21
1403
4 1: 24 1: 12 22: 27
1404
5 1: 24 13: 24 1: 7
1405
6 1: 24 13: 24 8: 14
1406
7 1: 24 13: 24 15: 21
1407
8 1: 24 13: 24 22: 27
1408
1409
InitMesh: MESH = 48 x 48 x 54 = 124416
1410
InitMesh: (bp) = 24 x 24 x 27 = 15552
1411
InitMesh: Mesh cutoff (required, used) = 200.000 205.608 Ry
1412
ExtMesh (bp) on 0 = 68 x 56 x 47 = 178976
1413
New grid distribution: 2
1414
1 10: 24 1: 9 1: 7
1415
2 10: 24 1: 9 8: 27
1416
3 1: 9 1: 9 8: 27
1417
4 1: 9 10: 24 1: 7
1418
5 10: 24 10: 24 1: 7
1419
6 10: 24 10: 24 8: 27
1420
7 1: 9 10: 24 8: 27
1421
8 1: 9 1: 9 1: 7
1422
New grid distribution: 3
1423
1 11: 24 11: 24 1: 11
1424
2 1: 10 1: 10 1: 11
1425
3 11: 24 1: 10 12: 27
1426
4 1: 10 1: 10 12: 27
1427
5 11: 24 1: 10 1: 11
1428
6 1: 10 11: 24 1: 11
1429
7 11: 24 11: 24 12: 27
1430
8 1: 10 11: 24 12: 27
1431
Setting up quadratic distribution...
1432
ExtMesh (bp) on 0 = 59 x 53 x 47 = 146969
1433
PhiOnMesh: Number of (b)points on node 0 = 945
1434
PhiOnMesh: nlist on node 0 = 11486
1435
1436
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1437
scf: 1 -185.949716 -185.815071 -185.815071 0.013363 0.429151 0.070066
1438
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1439
scf: 2 -185.815299 -185.815216 -185.815217 0.002708 0.468338 0.015999
1440
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1441
scf: 3 -185.815237 -185.815228 -185.815228 0.000460 0.462031 0.002533
1442
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1443
scf: 4 -185.815229 -185.815228 -185.815229 0.000025 0.462103 0.001034
1444
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1445
scf: 5 -185.815228 -185.815228 -185.815229 0.000009 0.462164 0.000524
1446
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1447
1448
SCF Convergence by DM+H criterion
1449
max |DM_out - DM_in| : 0.0000089617
1450
max |H_out - H_in| (eV) : 0.0005235026
1451
SCF cycle converged after 5 iterations
1452
1453
Using DM_out to compute the final energy and forces
1454
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1455
1456
siesta: E_KS(eV) = -185.8152
1457
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1458
1459
siesta: Atomic forces (eV/Ang):
1460
----------------------------------------
1461
Tot -0.000000 0.000000 -0.007303
1462
----------------------------------------
1463
Max 0.109314
1464
Res 0.061040 sqrt( Sum f_i^2 / 3N )
1465
----------------------------------------
1466
Max 0.109314 constrained
1467
1468
Stress-tensor-Voigt (kbar): -0.23 -0.23 -1.55 -0.00 0.00 0.00
1469
(Free)E + p*V (eV/cell) -185.7515
1470
Target enthalpy (eV/cell) -185.8152
1471
1472
====================================
1473
Begin Broyden opt. move = 10
1474
====================================
1475
1476
outcell: Unit cell vectors (Ang):
1477
4.940717 0.000000 0.000000
1478
0.000000 4.940717 0.000000
1479
0.000000 0.000000 6.260717
1480
1481
outcell: Cell vector modules (Ang) : 4.940717 4.940717 6.260717
1482
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1483
outcell: Cell volume (Ang**3) : 152.8284
1484
<dSpData1D:S at geom step 10
1485
<sparsity:sparsity for geom step 10
1486
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 7>
1487
<dData1D:(new from dSpData1D) n=130, refcount: 1>
1488
refcount: 1>
1489
new_DM -- step: 11
1490
Re-using DM from previous geometries...
1491
Number of DMs in history: 1
1492
DM extrapolation coefficients:
1493
1 1.00000
1494
New DM after history re-use:
1495
<dSpData2D:SpM extrapolated using coords
1496
<sparsity:sparsity for geom step 10
1497
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 9>
1498
<dData2D:(temp array for extrapolation) n=130 m=2, refcount: 1>
1499
refcount: 1>
1500
spin moment: S , {S} = 1.98974 0.0 0.0 1.98974
1501
Note: For starting DM, Qtot, Tr[D*S] = 6.00000000 5.99022305
1502
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1503
New grid distribution: 1
1504
1 1: 24 1: 12 1: 7
1505
2 1: 24 1: 12 8: 14
1506
3 1: 24 1: 12 15: 21
1507
4 1: 24 1: 12 22: 27
1508
5 1: 24 13: 24 1: 7
1509
6 1: 24 13: 24 8: 14
1510
7 1: 24 13: 24 15: 21
1511
8 1: 24 13: 24 22: 27
1512
1513
InitMesh: MESH = 48 x 48 x 54 = 124416
1514
InitMesh: (bp) = 24 x 24 x 27 = 15552
1515
InitMesh: Mesh cutoff (required, used) = 200.000 205.608 Ry
1516
ExtMesh (bp) on 0 = 68 x 56 x 47 = 178976
1517
New grid distribution: 2
1518
1 10: 24 1: 9 1: 7
1519
2 10: 24 1: 9 8: 27
1520
3 1: 9 1: 9 8: 27
1521
4 1: 9 10: 24 1: 7
1522
5 10: 24 10: 24 1: 7
1523
6 10: 24 10: 24 8: 27
1524
7 1: 9 10: 24 8: 27
1525
8 1: 9 1: 9 1: 7
1526
New grid distribution: 3
1527
1 11: 24 11: 24 1: 11
1528
2 1: 10 1: 10 1: 11
1529
3 11: 24 1: 10 12: 27
1530
4 1: 10 1: 10 12: 27
1531
5 11: 24 1: 10 1: 11
1532
6 1: 10 11: 24 1: 11
1533
7 11: 24 11: 24 12: 27
1534
8 1: 10 11: 24 12: 27
1535
Setting up quadratic distribution...
1536
ExtMesh (bp) on 0 = 59 x 53 x 47 = 146969
1537
PhiOnMesh: Number of (b)points on node 0 = 945
1538
PhiOnMesh: nlist on node 0 = 11516
1539
1540
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1541
scf: 1 -185.761945 -185.815261 -185.815261 0.005382 0.483149 0.027478
1542
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1543
scf: 2 -185.815295 -185.815282 -185.815283 0.001083 0.467876 0.005822
1544
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1545
scf: 3 -185.815286 -185.815284 -185.815285 0.000177 0.470240 0.001192
1546
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1547
scf: 4 -185.815285 -185.815285 -185.815285 0.000010 0.470178 0.000386
1548
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1549
1550
SCF Convergence by DM+H criterion
1551
max |DM_out - DM_in| : 0.0000098648
1552
max |H_out - H_in| (eV) : 0.0003857701
1553
SCF cycle converged after 4 iterations
1554
1555
Using DM_out to compute the final energy and forces
1556
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1557
1558
siesta: E_KS(eV) = -185.8153
1559
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1560
1561
siesta: Atomic forces (eV/Ang):
1562
----------------------------------------
1563
Tot -0.000000 -0.000000 0.003602
1564
----------------------------------------
1565
Max 0.103885
1566
Res 0.058948 sqrt( Sum f_i^2 / 3N )
1567
----------------------------------------
1568
Max 0.103885 constrained
1569
1570
Stress-tensor-Voigt (kbar): -0.22 -0.22 1.85 0.00 -0.00 0.00
1571
(Free)E + p*V (eV/cell) -185.8597
1572
Target enthalpy (eV/cell) -185.8153
1573
1574
====================================
1575
Begin Broyden opt. move = 11
1576
====================================
1577
1578
outcell: Unit cell vectors (Ang):
1579
4.940717 0.000000 0.000000
1580
0.000000 4.940717 0.000000
1581
0.000000 0.000000 6.260717
1582
1583
outcell: Cell vector modules (Ang) : 4.940717 4.940717 6.260717
1584
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1585
outcell: Cell volume (Ang**3) : 152.8284
1586
<dSpData1D:S at geom step 11
1587
<sparsity:sparsity for geom step 11
1588
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 7>
1589
<dData1D:(new from dSpData1D) n=130, refcount: 1>
1590
refcount: 1>
1591
new_DM -- step: 12
1592
Re-using DM from previous geometries...
1593
Number of DMs in history: 1
1594
DM extrapolation coefficients:
1595
1 1.00000
1596
New DM after history re-use:
1597
<dSpData2D:SpM extrapolated using coords
1598
<sparsity:sparsity for geom step 11
1599
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 9>
1600
<dData2D:(temp array for extrapolation) n=130 m=2, refcount: 1>
1601
refcount: 1>
1602
spin moment: S , {S} = 2.00806 0.0 0.0 2.00806
1603
Note: For starting DM, Qtot, Tr[D*S] = 6.00000000 6.00772247
1604
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1605
New grid distribution: 1
1606
1 1: 24 1: 12 1: 7
1607
2 1: 24 1: 12 8: 14
1608
3 1: 24 1: 12 15: 21
1609
4 1: 24 1: 12 22: 27
1610
5 1: 24 13: 24 1: 7
1611
6 1: 24 13: 24 8: 14
1612
7 1: 24 13: 24 15: 21
1613
8 1: 24 13: 24 22: 27
1614
1615
InitMesh: MESH = 48 x 48 x 54 = 124416
1616
InitMesh: (bp) = 24 x 24 x 27 = 15552
1617
InitMesh: Mesh cutoff (required, used) = 200.000 205.608 Ry
1618
ExtMesh (bp) on 0 = 68 x 56 x 47 = 178976
1619
New grid distribution: 2
1620
1 10: 24 1: 9 1: 7
1621
2 10: 24 1: 9 8: 27
1622
3 1: 9 1: 9 8: 27
1623
4 1: 9 10: 24 1: 7
1624
5 10: 24 10: 24 1: 7
1625
6 10: 24 10: 24 8: 27
1626
7 1: 9 10: 24 8: 27
1627
8 1: 9 1: 9 1: 7
1628
New grid distribution: 3
1629
1 11: 24 11: 24 1: 11
1630
2 1: 10 1: 10 1: 11
1631
3 11: 24 1: 10 12: 27
1632
4 1: 10 1: 10 12: 27
1633
5 11: 24 1: 10 1: 11
1634
6 1: 10 11: 24 1: 11
1635
7 11: 24 11: 24 12: 27
1636
8 1: 10 11: 24 12: 27
1637
Setting up quadratic distribution...
1638
ExtMesh (bp) on 0 = 59 x 53 x 47 = 146969
1639
PhiOnMesh: Number of (b)points on node 0 = 945
1640
PhiOnMesh: nlist on node 0 = 11482
1641
1642
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1643
scf: 1 -185.856827 -185.815467 -185.815467 0.004161 0.453713 0.021664
1644
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1645
scf: 2 -185.815488 -185.815480 -185.815480 0.000847 0.465829 0.004703
1646
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1647
scf: 3 -185.815482 -185.815481 -185.815482 0.000141 0.463913 0.000834
1648
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1649
scf: 4 -185.815481 -185.815481 -185.815482 0.000007 0.463940 0.000302
1650
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1651
1652
SCF Convergence by DM+H criterion
1653
max |DM_out - DM_in| : 0.0000069671
1654
max |H_out - H_in| (eV) : 0.0003024916
1655
SCF cycle converged after 4 iterations
1656
1657
Using DM_out to compute the final energy and forces
1658
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1659
1660
siesta: E_KS(eV) = -185.8155
1661
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1662
1663
siesta: Atomic forces (eV/Ang):
1664
----------------------------------------
1665
Tot 0.000000 -0.000000 -0.016745
1666
----------------------------------------
1667
Max 0.072514
1668
Res 0.037346 sqrt( Sum f_i^2 / 3N )
1669
----------------------------------------
1670
Max 0.072514 constrained
1671
1672
Stress-tensor-Voigt (kbar): -0.25 -0.25 -0.98 -0.00 0.00 -0.00
1673
(Free)E + p*V (eV/cell) -185.7683
1674
Target enthalpy (eV/cell) -185.8155
1675
1676
====================================
1677
Begin Broyden opt. move = 12
1678
====================================
1679
1680
outcell: Unit cell vectors (Ang):
1681
4.940717 0.000000 0.000000
1682
0.000000 4.940717 0.000000
1683
0.000000 0.000000 6.260717
1684
1685
outcell: Cell vector modules (Ang) : 4.940717 4.940717 6.260717
1686
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1687
outcell: Cell volume (Ang**3) : 152.8284
1688
<dSpData1D:S at geom step 12
1689
<sparsity:sparsity for geom step 12
1690
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 7>
1691
<dData1D:(new from dSpData1D) n=130, refcount: 1>
1692
refcount: 1>
1693
new_DM -- step: 13
1694
Re-using DM from previous geometries...
1695
Number of DMs in history: 1
1696
DM extrapolation coefficients:
1697
1 1.00000
1698
New DM after history re-use:
1699
<dSpData2D:SpM extrapolated using coords
1700
<sparsity:sparsity for geom step 12
1701
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 9>
1702
<dData2D:(temp array for extrapolation) n=130 m=2, refcount: 1>
1703
refcount: 1>
1704
spin moment: S , {S} = 1.99227 0.0 0.0 1.99227
1705
Note: For starting DM, Qtot, Tr[D*S] = 6.00000000 5.99262449
1706
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1707
New grid distribution: 1
1708
1 1: 24 1: 12 1: 7
1709
2 1: 24 1: 12 8: 14
1710
3 1: 24 1: 12 15: 21
1711
4 1: 24 1: 12 22: 27
1712
5 1: 24 13: 24 1: 7
1713
6 1: 24 13: 24 8: 14
1714
7 1: 24 13: 24 15: 21
1715
8 1: 24 13: 24 22: 27
1716
1717
InitMesh: MESH = 48 x 48 x 54 = 124416
1718
InitMesh: (bp) = 24 x 24 x 27 = 15552
1719
InitMesh: Mesh cutoff (required, used) = 200.000 205.608 Ry
1720
ExtMesh (bp) on 0 = 68 x 56 x 47 = 178976
1721
New grid distribution: 2
1722
1 10: 24 1: 9 1: 7
1723
2 10: 24 1: 9 8: 27
1724
3 1: 9 1: 9 8: 27
1725
4 1: 9 10: 24 1: 7
1726
5 10: 24 10: 24 1: 7
1727
6 10: 24 10: 24 8: 27
1728
7 1: 9 10: 24 8: 27
1729
8 1: 9 1: 9 1: 7
1730
New grid distribution: 3
1731
1 11: 24 11: 24 1: 11
1732
2 1: 10 1: 10 1: 11
1733
3 11: 24 1: 10 12: 27
1734
4 1: 10 1: 10 12: 27
1735
5 11: 24 1: 10 1: 11
1736
6 1: 10 11: 24 1: 11
1737
7 11: 24 11: 24 12: 27
1738
8 1: 10 11: 24 12: 27
1739
Setting up quadratic distribution...
1740
ExtMesh (bp) on 0 = 59 x 53 x 47 = 146969
1741
PhiOnMesh: Number of (b)points on node 0 = 945
1742
PhiOnMesh: nlist on node 0 = 11453
1743
1744
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1745
scf: 1 -185.775077 -185.815260 -185.815261 0.004001 0.479742 0.020750
1746
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1747
scf: 2 -185.815279 -185.815272 -185.815273 0.000815 0.468202 0.004493
1748
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1749
scf: 3 -185.815274 -185.815273 -185.815274 0.000134 0.470001 0.000873
1750
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1751
scf: 4 -185.815273 -185.815273 -185.815274 0.000008 0.469960 0.000297
1752
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1753
1754
SCF Convergence by DM+H criterion
1755
max |DM_out - DM_in| : 0.0000076792
1756
max |H_out - H_in| (eV) : 0.0002971790
1757
SCF cycle converged after 4 iterations
1758
1759
Using DM_out to compute the final energy and forces
1760
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1761
1762
siesta: E_KS(eV) = -185.8153
1763
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1764
1765
siesta: Atomic forces (eV/Ang):
1766
----------------------------------------
1767
Tot 0.000000 0.000000 -0.005965
1768
----------------------------------------
1769
Max 0.094270
1770
Res 0.052733 sqrt( Sum f_i^2 / 3N )
1771
----------------------------------------
1772
Max 0.094270 constrained
1773
1774
Stress-tensor-Voigt (kbar): -0.28 -0.28 1.61 0.00 -0.00 0.00
1775
(Free)E + p*V (eV/cell) -185.8487
1776
Target enthalpy (eV/cell) -185.8153
1777
1778
====================================
1779
Begin Broyden opt. move = 13
1780
====================================
1781
1782
outcell: Unit cell vectors (Ang):
1783
4.940717 0.000000 0.000000
1784
0.000000 4.940717 0.000000
1785
0.000000 0.000000 6.260717
1786
1787
outcell: Cell vector modules (Ang) : 4.940717 4.940717 6.260717
1788
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
1789
outcell: Cell volume (Ang**3) : 152.8284
1790
<dSpData1D:S at geom step 13
1791
<sparsity:sparsity for geom step 13
1792
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 7>
1793
<dData1D:(new from dSpData1D) n=130, refcount: 1>
1794
refcount: 1>
1795
new_DM -- step: 14
1796
Re-using DM from previous geometries...
1797
Number of DMs in history: 1
1798
DM extrapolation coefficients:
1799
1 1.00000
1800
New DM after history re-use:
1801
<dSpData2D:SpM extrapolated using coords
1802
<sparsity:sparsity for geom step 13
1803
nrows_g=26 nrows=5 sparsity=.1923 nnzs=130, refcount: 9>
1804
<dData2D:(temp array for extrapolation) n=130 m=2, refcount: 1>
1805
refcount: 1>
1806
spin moment: S , {S} = 2.00593 0.0 0.0 2.00593
1807
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1808
New grid distribution: 1
1809
1 1: 24 1: 12 1: 7
1810
2 1: 24 1: 12 8: 14
1811
3 1: 24 1: 12 15: 21
1812
4 1: 24 1: 12 22: 27
1813
5 1: 24 13: 24 1: 7
1814
6 1: 24 13: 24 8: 14
1815
7 1: 24 13: 24 15: 21
1816
8 1: 24 13: 24 22: 27
1817
1818
InitMesh: MESH = 48 x 48 x 54 = 124416
1819
InitMesh: (bp) = 24 x 24 x 27 = 15552
1820
InitMesh: Mesh cutoff (required, used) = 200.000 205.608 Ry
1821
ExtMesh (bp) on 0 = 68 x 56 x 47 = 178976
1822
New grid distribution: 2
1823
1 10: 24 1: 9 1: 7
1824
2 10: 24 1: 9 8: 27
1825
3 1: 9 1: 9 8: 27
1826
4 1: 9 10: 24 1: 7
1827
5 10: 24 10: 24 1: 7
1828
6 10: 24 10: 24 8: 27
1829
7 1: 9 10: 24 8: 27
1830
8 1: 9 1: 9 1: 7
1831
New grid distribution: 3
1832
1 11: 24 11: 24 1: 11
1833
2 1: 10 1: 10 1: 11
1834
3 11: 24 1: 10 12: 27
1835
4 1: 10 1: 10 12: 27
1836
5 11: 24 1: 10 1: 11
1837
6 1: 10 11: 24 1: 11
1838
7 11: 24 11: 24 12: 27
1839
8 1: 10 11: 24 12: 27
1840
Setting up quadratic distribution...
1841
ExtMesh (bp) on 0 = 59 x 53 x 47 = 146969
1842
PhiOnMesh: Number of (b)points on node 0 = 945
1843
PhiOnMesh: nlist on node 0 = 11420
1844
1845
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1846
scf: 1 -185.846120 -185.815566 -185.815566 0.003302 0.457490 0.016341
1847
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1848
scf: 2 -185.815577 -185.815573 -185.815573 0.000640 0.466505 0.003948
1849
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1850
scf: 3 -185.815574 -185.815574 -185.815574 0.000109 0.465062 0.000626
1851
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1852
scf: 4 -185.815574 -185.815574 -185.815574 0.000008 0.465094 0.000244
1853
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1854
1855
SCF Convergence by DM+H criterion
1856
max |DM_out - DM_in| : 0.0000080020
1857
max |H_out - H_in| (eV) : 0.0002441556
1858
SCF cycle converged after 4 iterations
1859
1860
Using DM_out to compute the final energy and forces
1861
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 2 26
1862
1863
siesta: E_KS(eV) = -185.8156
1864
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1865
1866
siesta: Atomic forces (eV/Ang):
1867
----------------------------------------
1868
Tot -0.000000 0.000000 -0.007325
1869
----------------------------------------
1870
Max 0.036173
1871
Res 0.018889 sqrt( Sum f_i^2 / 3N )
1872
----------------------------------------
1873
Max 0.036173 constrained
1874
1875
Stress-tensor-Voigt (kbar): -0.24 -0.24 -0.68 -0.00 -0.00 0.00
1876
(Free)E + p*V (eV/cell) -185.7785
1877
Target enthalpy (eV/cell) -185.8156
1878
1879
outcoor: Relaxed atomic coordinates (Ang):
1880
-0.00000000 0.00000000 -0.52554063 1 1 O-Fraction-0.50000
1881
0.00000000 -0.00000000 1.05679486 1 2 O-Fraction-0.50000
1882
1883
siesta: Program's energy decomposition (eV):
1884
siesta: Ebs = -62.248025
1885
siesta: Eions = 388.219918
1886
siesta: Ena = 178.889558
1887
siesta: Ekin = 104.228151
1888
siesta: Enl = 18.873689
1889
siesta: Eso = 0.000000
1890
siesta: Eldau = 0.000000
1891
siesta: DEna = -45.718650
1892
siesta: DUscf = 4.498925
1893
siesta: DUext = 0.000000
1894
siesta: Enegf = 0.000000
1895
siesta: Exc = -58.367329
1896
siesta: eta*DQ = 0.000000
1897
siesta: Emadel = 0.000000
1898
siesta: Emeta = 0.000000
1899
siesta: Emolmec = 0.000000
1900
siesta: Ekinion = 0.000000
1901
siesta: Eharris = -185.815574
1902
siesta: Etot = -185.815574
1903
siesta: FreeEng = -185.815574
1904
1905
siesta: Final energy (eV):
1906
siesta: Band Struct. = -62.248025
1907
siesta: Kinetic = 104.228151
1908
siesta: Hartree = 98.507119
1909
siesta: Eldau = 0.000000
1910
siesta: Eso = 0.000000
1911
siesta: Ext. field = 0.000000
1912
siesta: Enegf = 0.000000
1913
siesta: Exch.-corr. = -58.367329
1914
siesta: Ion-electron = -287.168620
1915
siesta: Ion-ion = -43.014895
1916
siesta: Ekinion = 0.000000
1917
siesta: Total = -185.815574
1918
siesta: Fermi = 0.465094
1919
1920
siesta: Stress tensor (static) (eV/Ang**3):
1921
siesta: -0.000150 -0.000000 -0.000000
1922
siesta: -0.000000 -0.000150 0.000000
1923
siesta: 0.000000 -0.000000 -0.000427
1924
1925
siesta: Cell volume = 152.828404 Ang**3
1926
1927
siesta: Pressure (static):
1928
siesta: Solid Molecule Units
1929
siesta: 0.00000264 0.00000142 Ry/Bohr**3
1930
siesta: 0.00024230 0.00013010 eV/Ang**3
1931
siesta: 0.38821760 0.20844750 kBar
1932
(Free)E+ p_basis*V_orbitals = -185.383941
1933
(Free)Eharris+ p_basis*V_orbitals = -185.383941
1934
spin moment: S , {S} = 2.00000 0.0 0.0 2.00000
1935
1936
siesta: Electric dipole (a.u.) = -0.000000 0.000000 -0.000042
1937
siesta: Electric dipole (Debye) = -0.000000 0.000000 -0.000107
1938
>> End of run: 5-NOV-2018 10:58:09
1939
Job completed
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Version: 2.0.1