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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/TranSiesta-TBTrans/ts_au_100_repetition_0.25V/au_100.out
1
2
***********************
3
* WELCOME TO SIESTA *
4
***********************
5
6
reinit: Reading from standard input
7
reinit: Dumped input in INPUT_TMP.32088
8
************************** Dump of input data file ****************************
9
SolutionMethod Transiesta
10
SystemName Au 100 with gold chain
11
SystemLabel au_100
12
==================================================
13
==================================================
14
# SPECIES AND BASIS
15
# Number of species
16
NumberOfSpecies 1
17
%block ChemicalSpeciesLabel
18
1 79 Au
19
%endblock ChemicalSpeciesLabel
20
PAO.BasisSize SZP
21
PAO.EnergyShift 0.005 Ry
22
XC.functional GGA
23
XC.authors PBE
24
==================================================
25
==================================================
26
# K-points
27
%block kgrid_Monkhorst_Pack
28
2 0 0 0.0
29
0 2 0 0.0
30
0 0 2 0.0
31
%endblock kgrid_Monkhorst_Pack
32
==================================================
33
==================================================
34
# Structure
35
NumberOfAtoms 112
36
LatticeConstant 1.0 Ang
37
%block LatticeVectors
38
8.651160000 0.000000000 0.000000000
39
0.000000000 8.651160000 0.000000000
40
0.000000000 0.000000000 32.625600000
41
%endblock LatticeVectors
42
AtomicCoordinatesFormat Ang
43
%block AtomicCoordinatesAndAtomicSpecies
44
0.000000000 0.000000000 0.000000000 1 # 1. layer
45
2.883720000 0.000000000 0.000000000 1
46
5.767440000 0.000000000 0.000000000 1
47
0.000000000 2.883720000 0.000000000 1
48
2.883720000 2.883720000 0.000000000 1
49
5.767440000 2.883720000 0.000000000 1
50
0.000000000 5.767440000 0.000000000 1
51
2.883720000 5.767440000 0.000000000 1
52
5.767440000 5.767440000 0.000000000 1
53
1.441860000 1.441860000 2.039100000 1 # 2. layer
54
4.325580000 1.441860000 2.039100000 1
55
7.209300000 1.441860000 2.039100000 1
56
1.441860000 4.325580000 2.039100000 1
57
4.325580000 4.325580000 2.039100000 1
58
7.209300000 4.325580000 2.039100000 1
59
1.441860000 7.209300000 2.039100000 1
60
4.325580000 7.209300000 2.039100000 1
61
7.209300000 7.209300000 2.039100000 1
62
0.000000000 0.000000000 4.078200000 1 # 3. layer
63
2.883720000 0.000000000 4.078200000 1
64
5.767440000 0.000000000 4.078200000 1
65
0.000000000 2.883720000 4.078200000 1
66
2.883720000 2.883720000 4.078200000 1
67
5.767440000 2.883720000 4.078200000 1
68
0.000000000 5.767440000 4.078200000 1
69
2.883720000 5.767440000 4.078200000 1
70
5.767440000 5.767440000 4.078200000 1
71
1.441860000 1.441860000 6.117300000 1 # 4. layer
72
4.325580000 1.441860000 6.117300000 1
73
7.209300000 1.441860000 6.117300000 1
74
1.441860000 4.325580000 6.117300000 1
75
4.325580000 4.325580000 6.117300000 1
76
7.209300000 4.325580000 6.117300000 1
77
1.441860000 7.209300000 6.117300000 1
78
4.325580000 7.209300000 6.117300000 1
79
7.209300000 7.209300000 6.117300000 1
80
0.000000000 0.000000000 8.156400000 1 # 5. layer
81
2.883720000 0.000000000 8.156400000 1
82
5.767440000 0.000000000 8.156400000 1
83
0.000000000 2.883720000 8.156400000 1
84
2.883720000 2.883720000 8.156400000 1
85
5.767440000 2.883720000 8.156400000 1
86
0.000000000 5.767440000 8.156400000 1
87
2.883720000 5.767440000 8.156400000 1
88
5.767440000 5.767440000 8.156400000 1
89
1.441860000 1.441860000 10.195500000 1 # 6. layer
90
4.325580000 1.441860000 10.195500000 1
91
7.209300000 1.441860000 10.195500000 1
92
1.441860000 4.325580000 10.195500000 1
93
4.325580000 4.325580000 10.195500000 1
94
7.209300000 4.325580000 10.195500000 1
95
1.441860000 7.209300000 10.195500000 1
96
4.325580000 7.209300000 10.195500000 1
97
7.209300000 7.209300000 10.195500000 1
98
0.000000000 0.000000000 12.234600000 1 # 7. layer
99
1.441860000 1.441860000 14.273700000 1 # 8. layer
100
0.000000000 0.000000000 16.312800000 1 # 9. layer
101
1.441860000 1.441860000 18.351900000 1 # 10. layer
102
0.000000000 0.000000000 20.391000000 1 # 11. layer
103
2.883720000 0.000000000 20.391000000 1
104
5.767440000 0.000000000 20.391000000 1
105
0.000000000 2.883720000 20.391000000 1
106
2.883720000 2.883720000 20.391000000 1
107
5.767440000 2.883720000 20.391000000 1
108
0.000000000 5.767440000 20.391000000 1
109
2.883720000 5.767440000 20.391000000 1
110
5.767440000 5.767440000 20.391000000 1
111
1.441860000 1.441860000 22.430100000 1 # 12. layer
112
4.325580000 1.441860000 22.430100000 1
113
7.209300000 1.441860000 22.430100000 1
114
1.441860000 4.325580000 22.430100000 1
115
4.325580000 4.325580000 22.430100000 1
116
7.209300000 4.325580000 22.430100000 1
117
1.441860000 7.209300000 22.430100000 1
118
4.325580000 7.209300000 22.430100000 1
119
7.209300000 7.209300000 22.430100000 1
120
0.000000000 0.000000000 24.469200000 1 # 13. layer
121
2.883720000 0.000000000 24.469200000 1
122
5.767440000 0.000000000 24.469200000 1
123
0.000000000 2.883720000 24.469200000 1
124
2.883720000 2.883720000 24.469200000 1
125
5.767440000 2.883720000 24.469200000 1
126
0.000000000 5.767440000 24.469200000 1
127
2.883720000 5.767440000 24.469200000 1
128
5.767440000 5.767440000 24.469200000 1
129
1.441860000 1.441860000 26.508300000 1 # 14. layer
130
4.325580000 1.441860000 26.508300000 1
131
7.209300000 1.441860000 26.508300000 1
132
1.441860000 4.325580000 26.508300000 1
133
4.325580000 4.325580000 26.508300000 1
134
7.209300000 4.325580000 26.508300000 1
135
1.441860000 7.209300000 26.508300000 1
136
4.325580000 7.209300000 26.508300000 1
137
7.209300000 7.209300000 26.508300000 1
138
0.000000000 0.000000000 28.547400000 1 # 15. layer
139
2.883720000 0.000000000 28.547400000 1
140
5.767440000 0.000000000 28.547400000 1
141
0.000000000 2.883720000 28.547400000 1
142
2.883720000 2.883720000 28.547400000 1
143
5.767440000 2.883720000 28.547400000 1
144
0.000000000 5.767440000 28.547400000 1
145
2.883720000 5.767440000 28.547400000 1
146
5.767440000 5.767440000 28.547400000 1
147
1.441860000 1.441860000 30.586500000 1 # 16. layer
148
4.325580000 1.441860000 30.586500000 1
149
7.209300000 1.441860000 30.586500000 1
150
1.441860000 4.325580000 30.586500000 1
151
4.325580000 4.325580000 30.586500000 1
152
7.209300000 4.325580000 30.586500000 1
153
1.441860000 7.209300000 30.586500000 1
154
4.325580000 7.209300000 30.586500000 1
155
7.209300000 7.209300000 30.586500000 1
156
%endblock AtomicCoordinatesAndAtomicSpecies
157
==================================================
158
==================================================
159
# SCF variables
160
DM.MixSCF1 T
161
MaxSCFIterations 300 # Maximum number of SCF iter
162
DM.MixingWeight 0.05 # New DM amount for next SCF cycle
163
DM.Tolerance 1.d-4 # Tolerance in maximum difference
164
DM.UseSaveDM true # to use continuation files
165
DM.NumberPulay 5
166
TS.MixH yes
167
==================================================
168
==================================================
169
# MD variables
170
MD.FinalTimeStep 1
171
MD.TypeOfRun CG
172
MD.NumCGsteps 000
173
MD.UseSaveXV .true.
174
==================================================
175
==================================================
176
# Output variables
177
WriteMullikenPop 1
178
WriteBands .false.
179
SaveRho .false.
180
SaveDeltaRho .false.
181
SaveHS .false.
182
SaveElectrostaticPotential True
183
SaveTotalPotential no
184
WriteCoorXmol .true.
185
WriteMDXmol .true.
186
WriteMDhistory .false.
187
WriteEigenvalues yes
188
==================================================
189
==================================================
190
TS.Voltage 0.25 eV
191
%block TS.ChemPots
192
Left
193
Right
194
%endblock TS.ChemPots
195
%block TS.ChemPot.Left
196
mu V/2
197
contour.eq
198
begin
199
c-Left
200
t-Left
201
end
202
%endblock TS.ChemPot.Left
203
%block TS.ChemPot.Right
204
mu -V/2
205
contour.eq
206
begin
207
c-Right
208
t-Right
209
end
210
%endblock TS.ChemPot.Right
211
TS.Elecs.Bulk true
212
TS.Elecs.DM.Update none
213
TS.Elecs.GF.ReUse false
214
%block TS.Elecs
215
Left
216
Right
217
%endblock TS.Elecs
218
%block TS.Elec.Left
219
TSHS ./elec_au_100.TSHS
220
chem-pot Left
221
semi-inf-dir -a3
222
elec-pos begin 1
223
used-atoms 4
224
bloch-a1 3
225
bloch-a2 3
226
%endblock TS.Elec.Left
227
%block TS.Elec.Right
228
TSHS ./elec_au_100.TSHS
229
chem-pot Right
230
semi-inf-dir +a3
231
elec-pos end -1
232
used-atoms 4
233
bloch-a1 3
234
bloch-a2 3
235
%endblock TS.Elec.Right
236
TS.Contours.Eq.Pole 2.5 eV
237
%block TS.Contour.c-Left
238
part circle
239
from -40.00000 eV + V/2 to -10. kT + V/2
240
points 30
241
method g-legendre
242
%endblock TS.Contour.c-Left
243
%block TS.Contour.t-Left
244
part tail
245
from prev to inf
246
points 10
247
method g-fermi
248
%endblock TS.Contour.t-Left
249
%block TS.Contour.c-Right
250
part circle
251
from -40.00000 eV - V/2 to -10. kT - V/2
252
points 30
253
method g-legendre
254
%endblock TS.Contour.c-Right
255
%block TS.Contour.t-Right
256
part tail
257
from prev to inf
258
points 10
259
method g-fermi
260
%endblock TS.Contour.t-Right
261
TS.Contours.nEq.Eta 0.0001 eV
262
%block TS.Contours.nEq
263
neq
264
%endblock TS.Contours.nEq
265
%block TS.Contour.nEq.neq
266
part line
267
from -|V|/2 - 5 kT to |V|/2 + 5 kT
268
delta 0.01 eV
269
method mid-rule
270
%endblock TS.Contour.nEq.neq
271
************************** End of input data file *****************************
272
273
reinit: -----------------------------------------------------------------------
274
reinit: System Name: Au 100 with gold chain
275
reinit: -----------------------------------------------------------------------
276
reinit: System Label: au_100
277
reinit: -----------------------------------------------------------------------
278
Siesta Version: siesta-4.1--731
279
Architecture : x86_64-linux-n-62-18-14
280
Compiler flags: mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto -fuse-linker-plugin
281
PP flags : -I/zdata/groups/common/nicpa/2016-oct/generic/build-tools/1.0/include -I/zdatta/groups/common/nicpa/2016-oct/generic/gmp/6.1.0/include -I/zdata/groups/common/nicpa/2016-oct/generic/mpfr/3.1.4/include -I/zdata/groups/common/nicpa/2016-oct/generic/mpc/1.0.3/include -I/zdata/groups/common/nicpa/2016-oct/generic/isl/0.16.1/include -I/zdata/groups/common/nicpa/2016-oct/generic/gcc/6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/generic/numactl/2.0.11/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/zlib/1.2.8/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/libxml2/2.9.4/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/hwloc/1.11.4/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/openmpi/2.0.1/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/hdf5/1.8.17/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/pnetcdf/1.7.0/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/netcdf/4.4.1/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/parmetis/4.0.3/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/scalapack/204/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/openblas/0.2.19/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/mumps/5.0.2/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/fftw/3.3.5/gnu-6.2.0/include -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DSIESTA__FLOOK -DTRANSIESTA
282
Libraries : -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmumps -lmumps_common -llpord -lparmetis -lmetis -lscalapack -lopenblas -lmetis -flto -fuse-linker-plugin -L/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/lib -Wl,-rpath=/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/lib -lflookall -ldl
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
283
7
PARALLEL version
284
TRANSIESTA support
285
8
NetCDF support
286
9
NetCDF-4 support
287
10
NetCDF-4 MPI-IO support
288
11
METIS ordering support
289
12
290
13
* Running on 8 nodes in parallel
291
>> Start of run: 2-JUL-2017 22:28:46
14
>> Start of run: 5-NOV-2018 13:35:56
15
16
***********************
17
* WELCOME TO SIESTA *
18
***********************
19
20
reinit: Reading from au_100.fdf
21
22
reinit: -----------------------------------------------------------------------
23
reinit: System Name: Au 100 with gold chain
24
reinit: -----------------------------------------------------------------------
25
reinit: System Label: au_100
26
reinit: -----------------------------------------------------------------------
292
27
293
28
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
294
29
Species number: 1 Atomic number: 79 Label: Au
297
32
Reading pseudopotential information in formatted form from Au.psf
298
33
299
34
Pseudopotential generated from a relativistic atomic calculation
300
There are spin-orbit pseudopotentials available
301
Spin-orbit interaction is not included in this calculation
302
35
303
36
Valence configuration for pseudopotential generation:
304
37
6s( 1.00) rc: 2.29
594
327
redata: Number of Atomic Species = 1
595
328
redata: Charge density info will appear in .RHO file
596
329
redata: Write Mulliken Pop. = Atomic and Orbital charges
597
redata: Mesh Cutoff = 100.0000 Ry
330
redata: Matel table size (NRTAB) = 1024
331
redata: Mesh Cutoff = 300.0000 Ry
598
332
redata: Net charge of the system = 0.0000 |e|
599
333
redata: Min. number of SCF Iter = 0
600
334
redata: Max. number of SCF Iter = 300
335
redata: SCF convergence failure will abort job
601
336
redata: SCF mix quantity = Hamiltonian
602
337
redata: Mix DM or H after convergence = F
603
338
redata: Recompute H after scf cycle = F
610
345
redata: Require Harris convergence for SCF = F
611
346
redata: Harris energy tolerance for SCF = 0.000100 eV
612
347
redata: Require DM convergence for SCF = T
613
redata: DM tolerance for SCF = 0.0001
348
redata: DM tolerance for SCF = 0.000100
614
349
redata: Require EDM convergence for SCF = F
615
350
redata: EDM tolerance for SCF = 0.001000 eV
616
351
redata: Require H convergence for SCF = T
669
404
siesta: k-grid: 0 2 0 0.000
670
405
siesta: k-grid: 0 0 2 0.000
671
406
407
diag: Algorithm = D&C
408
diag: Parallel over k = F
409
diag: Use parallel 2D distribution = T
410
diag: Parallel block-size = 24
411
diag: Parallel distribution = 2 x 4
412
diag: Used triangular part = Lower
413
diag: Absolute tolerance = 0.100E-15
414
diag: Orthogonalization factor = 0.100E-05
415
diag: Memory factor = 1.0000
416
672
417
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
673
418
superc: Number of atoms, orbitals, and projectors: 3024 27216 48384
674
419
692
437
ts: Transport along Cartesian vector = Z
693
438
ts: Fixing Hartree potential at electrode-plane = Right
694
439
ts: Fix Hartree potential fraction = 1.0000
440
ts: Hartree potential offset = 0.000000 eV
695
441
ts: Solution method = BTD
696
442
ts: BTD pivoting method = atom+Left
697
443
ts: BTD creation algorithm = speed
701
447
ts: Initialize DM by = diagon
702
448
ts: Initial DM for electrodes = this
703
449
ts: Hartree potential as linear ramp
704
ts: Hartree potential ramp across entire cell
450
ts: Hartree potential ramp across central region
705
451
ts: Thermal non-equilibrium in distributions = F
706
452
ts: Non-equilibrium contour weight method = orb-orb
707
453
ts: Non-equilibrium contour weight k-method = Correlated k-points
714
460
ts: Reuse existing GF-file = F
715
461
ts: Electrode TSHS file = ./elec_au_100.TSHS
716
462
ts: # atoms used in electrode = 4
717
ts: Electrode Bloch expansion [E1 x E2 x E3] = 3 x 3 x 1
463
ts: Electrode Bloch repeating [E1 x E2 x E3] = 3 x 3 x 1
718
464
ts: Position in geometry = 1 -- 36
719
465
ts: Semi-infinite direction for electrode = negative wrt. E3
720
466
ts: Chemical shift = 0.125000 eV
721
467
ts: Electronic temperature = 299.986869 K
722
ts: Bulk values in electrode = T
468
ts: Gamma-only electrode = F
469
ts: Bulk H, S in electrode region = T
723
470
ts: Pre-expansion to reduce computation = H, S, GS
724
471
ts: Cross-terms are not updated
725
472
ts: Hamiltonian E-C Ef fractional shift = 0.0000
732
479
ts: Reuse existing GF-file = F
733
480
ts: Electrode TSHS file = ./elec_au_100.TSHS
734
481
ts: # atoms used in electrode = 4
735
ts: Electrode Bloch expansion [E1 x E2 x E3] = 3 x 3 x 1
482
ts: Electrode Bloch repeating [E1 x E2 x E3] = 3 x 3 x 1
736
483
ts: Position in geometry = 77 -- 112
737
484
ts: Semi-infinite direction for electrode = positive wrt. E3
738
485
ts: Chemical shift = -0.125000 eV
739
486
ts: Electronic temperature = 299.986869 K
740
ts: Bulk values in electrode = T
487
ts: Gamma-only electrode = F
488
ts: Bulk H, S in electrode region = T
741
489
ts: Pre-expansion to reduce computation = H, S, GS
742
490
ts: Cross-terms are not updated
743
491
ts: Hamiltonian E-C Ef fractional shift = 0.0000
796
544
TRANSIESTA REPORTED IMPORTANT WARNINGS
797
545
****************************************
798
546
799
>>> Transiesta block information for FDF-file START <<<
547
>>> TranSiesta block information for FDF-file START <<<
800
548
801
549
%block TS.ChemPots
802
550
Left
854
602
method mid-rule
855
603
%endblock TS.Contour.nEq.neq
856
604
857
>>> Transiesta block information for FDF-file END <<<
605
>>> TranSiesta block information for FDF-file END <<<
858
606
859
607
860
608
transiesta: Regions of atoms:
885
633
Saving surface Green functions in: au_100.TSGFLeft
886
634
Estimated file size: 1057.192 MB
887
635
Lopez Sancho, Lopez Sancho & Rubio recursive surface self-energy calculation...
888
Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations: 7.4903 / 6.1244
636
Lopez Sancho, Lopez Sancho & Rubio: Mean/std iterations: 7.4913 / 6.1253
889
637
Lopez Sancho, Lopez Sancho & Rubio: Min/Max iterations : 3 / 19
890
638
Done creating 'au_100.TSGFLeft'.
891
639
948
696
949
697
transiesta: Initialization run using siesta
950
698
951
952
699
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 341 267
953
700
New grid distribution: 1
954
1 1: 27 1: 14 1: 25
955
2 1: 27 1: 14 26: 50
956
3 1: 27 1: 14 51: 75
957
4 1: 27 1: 14 76: 100
958
5 1: 27 15: 27 1: 25
959
6 1: 27 15: 27 26: 50
960
7 1: 27 15: 27 51: 75
961
8 1: 27 15: 27 76: 100
701
1 1: 48 1: 24 1: 45
702
2 1: 48 1: 24 46: 90
703
3 1: 48 1: 24 91: 135
704
4 1: 48 1: 24 136: 180
705
5 1: 48 25: 48 1: 45
706
6 1: 48 25: 48 46: 90
707
7 1: 48 25: 48 91: 135
708
8 1: 48 25: 48 136: 180
962
709
963
InitMesh: MESH = 54 x 54 x 200 = 583200
964
InitMesh: (bp) = 27 x 27 x 100 = 72900
965
InitMesh: Mesh cutoff (required, used) = 100.000 103.859 Ry
966
ExtMesh (bp) on 0 = 75 x 62 x 73 = 339450
710
InitMesh: MESH = 96 x 96 x 360 = 3317760
711
InitMesh: (bp) = 48 x 48 x 180 = 414720
712
InitMesh: Mesh cutoff (required, used) = 300.000 336.504 Ry
713
ExtMesh (bp) on 0 = 136 x 112 x 133 = 2025856
967
714
New grid distribution: 2
968
1 1: 27 1: 14 1: 18
969
2 1: 27 1: 13 19: 63
970
3 1: 27 15: 27 1: 18
971
4 1: 27 1: 14 83: 100
972
5 1: 27 1: 13 64: 82
973
6 1: 27 14: 27 19: 63
974
7 1: 27 14: 27 64: 82
975
8 1: 27 15: 27 83: 100
715
1 1: 48 1: 24 1: 32
716
2 1: 48 1: 23 33: 114
717
3 1: 48 1: 24 115: 148
718
4 1: 48 1: 24 149: 180
719
5 1: 48 25: 48 1: 32
720
6 1: 48 24: 48 33: 114
721
7 1: 48 25: 48 115: 148
722
8 1: 48 25: 48 149: 180
976
723
New grid distribution: 3
977
1 1: 27 1: 14 1: 25
978
2 1: 27 1: 13 52: 76
979
3 1: 27 14: 27 52: 76
980
4 1: 27 1: 14 77: 100
981
5 1: 27 1: 13 26: 51
982
6 1: 27 14: 27 26: 51
983
7 1: 27 15: 27 1: 25
984
8 1: 27 15: 27 77: 100
724
1 1: 48 25: 48 137: 180
725
2 1: 48 1: 23 45: 92
726
3 1: 48 1: 24 1: 44
727
4 1: 48 1: 24 137: 180
728
5 1: 48 25: 48 1: 44
729
6 1: 48 24: 48 45: 92
730
7 1: 48 25: 48 93: 136
731
8 1: 48 1: 24 93: 136
985
732
Setting up quadratic distribution...
986
ExtMesh (bp) on 0 = 75 x 62 x 66 = 306900
987
PhiOnMesh: Number of (b)points on node 0 = 6804
988
PhiOnMesh: nlist on node 0 = 603963
733
ExtMesh (bp) on 0 = 136 x 112 x 120 = 1827840
734
PhiOnMesh: Number of (b)points on node 0 = 36864
735
PhiOnMesh: nlist on node 0 = 3132414
989
736
990
737
ts: Using electrode: Right for Hartree correction
991
738
ts: Grid fraction plane 0.96875
992
739
ts: Grid point plane (Ang): 0.00000 0.00000 31.60605
993
740
994
995
ts_voltage: Bias 0.250 V
996
ts_voltage: Bias @bottom 0.125 V
997
ts_voltage: Direction vector = { 0.000, 0.000, 1.000}
998
ts_voltage: Ramp placed between the cell coordinates (Ang):
999
{ 0.000 0.000 0.000 } to { 0.000 0.000 32.626 }
1000
ts-Vha: -0.23488E-05 eV
741
ts-voltage: Ramp 0.125 eV to -0.125 eV placed between cell coordinates (Ang):
742
{ 0.000 0.000 6.434 } to { 0.000 0.000 24.107 }
743
ts-Vha: -0.23485E-05 eV
1001
744
1002
745
stepf: Fermi-Dirac step function
1003
ts-Vha: -0.32399E+02 eV
746
ts-Vha: -0.32352E+02 eV
1004
747
1005
748
siesta: Program's energy decomposition (eV):
1006
siesta: Ebs = 18303.029483
749
siesta: Ebs = 18252.894434
1007
750
siesta: Eions = 106428.788183
1008
siesta: Ena = 385.354664
1009
siesta: Ekin = 71439.585241
1010
siesta: Enl = -46038.605114
751
siesta: Ena = 385.361141
752
siesta: Ekin = 71442.458202
753
siesta: Enl = -46040.809848
1011
754
siesta: Eso = 0.000000
1012
755
siesta: Eldau = 0.000000
1013
siesta: DEna = 166.581003
1014
siesta: DUscf = 281.732917
756
siesta: DEna = 166.483928
757
siesta: DUscf = 281.393971
1015
758
siesta: DUext = 0.000000
1016
siesta: Exc = -80125.865728
759
siesta: Enegf = 0.000000
760
siesta: Exc = -80125.065014
1017
761
siesta: eta*DQ = 0.000000
1018
762
siesta: Emadel = 0.000000
1019
763
siesta: Emeta = 0.000000
1020
764
siesta: Emolmec = 0.000000
1021
765
siesta: Ekinion = 0.000000
1022
siesta: Eharris = -159815.175606
1023
siesta: Etot = -160320.005200
1024
siesta: FreeEng = -160320.098686
766
siesta: Eharris = -159814.554792
767
siesta: Etot = -160318.965804
768
siesta: FreeEng = -160319.058943
1025
769
1026
770
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1027
scf: 1 -159815.175606 -160320.005200 -160320.098686 0.763214 -1.956101 74.777202
1028
timer: Routine,Calls,Time,% = IterSCF 1 21.215 56.59
1029
ts-Vha: 0.92376E+02 eV
1030
scf: 2 -156826.309847 -159514.669100 -159514.789655 0.898980 -0.914245173.077191
1031
ts-Vha: 0.11132E+02 eV
1032
scf: 3 -160702.857603 -160488.446704 -160488.587225 0.319844 -1.853064 21.811882
1033
ts-Vha: 0.79737E+00 eV
1034
scf: 4 -160507.295583 -160508.737423 -160508.903212 0.219789 -2.178631 8.867669
1035
ts-Vha: 0.23590E+01 eV
1036
scf: 5 -160504.966300 -160511.235627 -160511.361340 0.142047 -2.086386 8.358353
1037
ts-Vha: 0.23454E+01 eV
1038
scf: 6 -160513.117347 -160512.506638 -160512.632191 0.013282 -2.108877 6.731447
1039
ts-Vha: 0.19678E+01 eV
1040
scf: 7 -160518.190277 -160515.868393 -160516.005705 0.088803 -2.216562 5.846181
1041
ts-Vha: 0.19836E+01 eV
1042
scf: 8 -160520.383155 -160518.169951 -160518.304501 0.027382 -2.306285 5.592391
1043
ts-Vha: -0.17565E+01 eV
1044
scf: 9 -160528.528248 -160526.194092 -160526.328372 0.102256 -3.200525 5.186329
1045
ts-Vha: 0.68315E+00 eV
1046
scf: 10 -160523.548850 -160525.846328 -160525.981751 0.044594 -2.809051 1.925139
1047
ts-Vha: -0.10559E+00 eV
1048
scf: 11 -160528.517107 -160527.424336 -160527.562876 0.034521 -3.138106 0.229209
1049
ts-Vha: -0.69204E-01 eV
1050
scf: 12 -160527.343151 -160527.396987 -160527.535130 0.008384 -3.096908 0.453340
1051
ts-Vha: -0.13288E+00 eV
1052
scf: 13 -160527.491392 -160527.450813 -160527.589148 0.004084 -3.128668 0.197897
1053
ts-Vha: -0.25334E-01 eV
1054
scf: 14 -160527.566229 -160527.517284 -160527.655842 0.005518 -3.157539 0.190357
1055
ts-Vha: -0.72560E-01 eV
1056
scf: 15 -160527.529052 -160527.524703 -160527.663296 0.001973 -3.186491 0.082106
1057
ts-Vha: -0.89698E-01 eV
1058
scf: 16 -160527.526160 -160527.525537 -160527.664061 0.000572 -3.193892 0.110017
1059
ts-Vha: -0.73778E-01 eV
1060
scf: 17 -160527.539002 -160527.533129 -160527.671335 0.003182 -3.195477 0.036563
1061
ts-Vha: -0.97308E-01 eV
1062
scf: 18 -160527.535657 -160527.534526 -160527.672613 0.001332 -3.197337 0.044921
1063
ts-Vha: -0.82312E-01 eV
1064
scf: 19 -160527.536016 -160527.535407 -160527.673414 0.001336 -3.192167 0.031433
1065
ts-Vha: -0.82815E-01 eV
1066
scf: 20 -160527.535534 -160527.535477 -160527.673484 0.000195 -3.192729 0.027103
1067
ts-Vha: -0.82519E-01 eV
1068
scf: 21 -160527.535634 -160527.535560 -160527.673563 0.000512 -3.192674 0.023807
1069
ts-Vha: -0.85047E-01 eV
1070
scf: 22 -160527.535771 -160527.535678 -160527.673681 0.000916 -3.194633 0.010905
1071
ts-Vha: -0.87964E-01 eV
1072
scf: 23 -160527.535658 -160527.535672 -160527.673685 0.000168 -3.196059 0.006328
1073
ts-Vha: -0.86593E-01 eV
1074
scf: 24 -160527.535694 -160527.535683 -160527.673696 0.000091 -3.196055 0.005216
1075
ts-Vha: -0.87138E-01 eV
1076
scf: 25 -160527.535676 -160527.535681 -160527.673696 0.000165 -3.196687 0.004356
1077
ts-Vha: -0.87605E-01 eV
1078
scf: 26 -160527.535705 -160527.535694 -160527.673707 0.000158 -3.196782 0.005964
1079
ts-Vha: -0.86907E-01 eV
1080
scf: 27 -160527.535748 -160527.535724 -160527.673730 0.000210 -3.196448 0.003408
1081
ts-Vha: -0.87152E-01 eV
1082
scf: 28 -160527.535734 -160527.535729 -160527.673733 0.000087 -3.196475 0.002717
1083
ts-Vha: -0.87418E-01 eV
1084
scf: 29 -160527.535742 -160527.535736 -160527.673737 0.000171 -3.196569 0.001399
1085
ts-Vha: -0.87671E-01 eV
1086
scf: 30 -160527.535740 -160527.535738 -160527.673738 0.000130 -3.196662 0.000605
1087
ts-Vha: -0.87527E-01 eV
1088
scf: 31 -160527.535737 -160527.535738 -160527.673738 0.000007 -3.196683 0.000721
771
scf: 1 -159814.554792 -160318.965804 -160319.058943 0.762794 -1.957224 74.702186
772
timer: Routine,Calls,Time,% = IterSCF 1 31.889 59.95
773
ts-Vha: 0.92329E+02 eV
774
scf: 2 -156832.152112 -159515.371068 -159515.491610 0.898921 -0.917128172.909944
775
ts-Vha: 0.11226E+02 eV
776
scf: 3 -160702.318435 -160487.023717 -160487.164483 0.319007 -1.855248 21.935656
777
ts-Vha: 0.87990E+00 eV
778
scf: 4 -160506.192107 -160507.470951 -160507.636353 0.219216 -2.183244 8.932265
779
ts-Vha: 0.25358E+01 eV
780
scf: 5 -160503.182368 -160509.973368 -160510.095767 0.154200 -2.085586 7.182494
781
ts-Vha: 0.15227E+01 eV
782
scf: 6 -160513.212176 -160514.124482 -160514.273101 0.166315 -2.276191 7.526660
783
ts-Vha: 0.19959E+01 eV
784
scf: 7 -160513.732807 -160514.586285 -160514.723249 0.052776 -2.223721 5.985853
785
ts-Vha: 0.20279E+01 eV
786
scf: 8 -160519.144211 -160516.923204 -160517.057300 0.027749 -2.315211 5.617964
787
ts-Vha: -0.43474E+01 eV
788
scf: 9 -160510.441012 -160520.021693 -160520.162251 0.146152 -3.711302 10.298175
789
ts-Vha: 0.71881E+00 eV
790
scf: 10 -160521.897806 -160524.245562 -160524.379681 0.092831 -2.787032 1.960334
791
ts-Vha: 0.51456E-01 eV
792
scf: 11 -160527.429577 -160526.048087 -160526.186642 0.030844 -3.099325 0.633736
793
ts-Vha: -0.12004E+00 eV
794
scf: 12 -160526.250577 -160526.163648 -160526.301639 0.006113 -3.154378 0.212492
795
ts-Vha: -0.12338E+00 eV
796
scf: 13 -160526.223832 -160526.195560 -160526.333722 0.002157 -3.169011 0.250569
797
ts-Vha: -0.74533E-01 eV
798
scf: 14 -160526.247513 -160526.228512 -160526.366801 0.004983 -3.214827 0.164184
799
ts-Vha: -0.76255E-01 eV
800
scf: 15 -160526.243702 -160526.236591 -160526.374854 0.001543 -3.216335 0.150163
801
ts-Vha: -0.55505E-01 eV
802
scf: 16 -160526.249624 -160526.243496 -160526.381696 0.001728 -3.212158 0.076673
803
ts-Vha: -0.58610E-01 eV
804
scf: 17 -160526.245934 -160526.244731 -160526.382885 0.000457 -3.212664 0.074821
805
ts-Vha: -0.60534E-01 eV
806
scf: 18 -160526.254858 -160526.251211 -160526.389011 0.004518 -3.209146 0.043178
807
ts-Vha: -0.64049E-01 eV
808
scf: 19 -160526.251915 -160526.251612 -160526.389377 0.000365 -3.212447 0.024689
809
ts-Vha: -0.63358E-01 eV
810
scf: 20 -160526.251917 -160526.251776 -160526.389523 0.000490 -3.214342 0.020761
811
ts-Vha: -0.65738E-01 eV
812
scf: 21 -160526.251878 -160526.251831 -160526.389568 0.000339 -3.215371 0.015696
813
ts-Vha: -0.66534E-01 eV
814
scf: 22 -160526.251835 -160526.251836 -160526.389583 0.000288 -3.216428 0.010189
815
ts-Vha: -0.67487E-01 eV
816
scf: 23 -160526.251833 -160526.251838 -160526.389608 0.000437 -3.216647 0.006906
817
ts-Vha: -0.66571E-01 eV
818
scf: 24 -160526.251857 -160526.251848 -160526.389620 0.000131 -3.216618 0.004898
819
ts-Vha: -0.68044E-01 eV
820
scf: 25 -160526.251893 -160526.251872 -160526.389638 0.000358 -3.217251 0.005749
821
ts-Vha: -0.66701E-01 eV
822
scf: 26 -160526.251940 -160526.251908 -160526.389662 0.000394 -3.217263 0.002048
823
ts-Vha: -0.67491E-01 eV
824
scf: 27 -160526.251923 -160526.251916 -160526.389665 0.000140 -3.217281 0.001933
825
ts-Vha: -0.67718E-01 eV
826
scf: 28 -160526.251926 -160526.251922 -160526.389668 0.000041 -3.216997 0.002970
827
ts-Vha: -0.67658E-01 eV
828
scf: 29 -160526.251918 -160526.251920 -160526.389669 0.000057 -3.217040 0.000774
1089
829
1090
830
SCF Convergence by DM+H criterion
1091
max |DM_out - DM_in| : 0.0000074102
1092
max |H_out - H_in| (eV) : 0.0007210993
1093
SCF cycle converged after 31 iterations
831
max |DM_out - DM_in| : 0.0000567666
832
max |H_out - H_in| (eV) : 0.0007743499
833
SCF cycle converged after 29 iterations
1094
834
1095
835
***************************
1096
836
* WELCOME TO TRANSIESTA *
1097
837
***************************
1098
838
1099
ts-Vha: -0.87527E-01 eV
1100
1101
Created the TranSIESTA local update sparsity pattern:
839
ts-Vha: -0.67658E-01 eV
840
841
transiesta: created H and S sparsity pattern:
842
<sparsity:(M of: G ((UC of: T T T sparsity for geom step 0)))
843
nrows_g=1008 nrows=1008 sparsity=.2161 nnzs=219576, refcount: 1>
844
845
transiesta: created local update sparsity pattern:
1102
846
<sparsity:(M of: T T T sparsity for geom step 0)
1103
847
nrows_g=1008 nrows=144 sparsity=.0252 nnzs=25633, refcount: 1>
1104
848
1105
Created the TranSIESTA H,S sparsity pattern:
1106
<sparsity:(M of: G ((UC of: T T T sparsity for geom step 0)))
1107
nrows_g=1008 nrows=1008 sparsity=.2161 nnzs=219576, refcount: 1>
1108
1109
Created the TranSIESTA global update sparsity pattern:
849
transiesta: created update sparsity pattern:
1110
850
<sparsity:G ((UC of: (M of: T T T sparsity for geom step 0)))
1111
851
nrows_g=1008 nrows=1008 sparsity=.0674 nnzs=68460, refcount: 1>
1112
852
1113
853
transiesta: Determining an optimal tri-matrix using: atom+Left
1114
854
transiesta: Established a near-optimal partition for the tri-diagonal matrix.
1115
855
BTD partitions (4):
1116
[ 252, 252, 135, 369 ]
1117
transiesta: Matrix elements in tri / full: 576072 / 1016064
1118
transiesta: Electrode Left splitting Gamma 0 times.
1119
transiesta: Electrode Right splitting Gamma 0 times.
856
[ [252] * 4 ]
857
transiesta: Matrix elements in % of full matrix: 62.50000 %
1120
858
1121
859
transiesta: mem of electrodes (static): 9.61MB
1122
860
transiesta: mem of global update arrays (static): 10.88MB
1123
861
transiesta: mem of master node sparse arrays: 1.17MB
1124
transiesta: mem of tri-diagonal matrices: 17.58MB
1125
transiesta: Total memory usage: 39.25MB
862
transiesta: mem of tri-diagonal matrices: 19.38MB
863
transiesta: Total memory usage: 41.05MB
1126
864
1127
865
transiesta: Charge distribution, target = 1232.00000
1128
866
Total charge [Q] : 1232.00000
1129
Device [D] : 436.14189
1130
Left [E1] : 392.14849
1131
Left / device [C1] : 3.86787
1132
Right [E2] : 392.14845
1133
Right / device [C2] : 3.86790
1134
Other [O] : 3.82540
867
Device [D] : 436.13944
868
Left [E1] : 392.14633
869
Left / device [C1] : 3.87048
870
Right [E2] : 392.14633
871
Right / device [C2] : 3.87047
872
Other [O] : 3.82694
1135
873
1136
ts-err-D: ij( 456, 456), M = 1.8288 , ew = -.81049E-3, em = 0.81155E-3. avg_m = 0.14125E-06
1137
ts-err-E: ij( 456, 7530), M = 0.13556E-1, ew = 0.15314E-3, em = -.15354E-3. avg_m = -.34023E-07
874
ts-err-D: ij( 447, 447), M = 1.8288 , ew = -.17563E-2, em = 0.17574E-2. avg_em = 0.35133E-06
875
ts-err-E: ij( 447, 447), M = -6.8436 , ew = 0.31253E-3, em = -.31274E-3. avg_em = -.69180E-07
876
ts-w-q: qP1 qP2
877
ts-w-q: 219.206 217.001
1138
878
ts-q: D E1 C1 E2 C2 dQ
1139
ts-q: 436.142 392.148 3.868 392.148 3.868 2.745E-4
1140
ts-Vha: -0.84944E-01 eV
879
ts-q: 436.207 392.146 3.870 392.146 3.870 6.799E-2
880
ts-Vha: -0.16838E+00 eV
1141
881
1142
882
siesta: Program's energy decomposition (eV):
1143
siesta: Ebs = -9206.005989
883
siesta: Ebs = -9151.602779
1144
884
siesta: Eions = 106428.788183
1145
siesta: Ena = 385.354664
1146
siesta: Ekin = 73194.177871
1147
siesta: Enl = -47373.457994
885
siesta: Ena = 385.361141
886
siesta: Ekin = 73198.717995
887
siesta: Enl = -47376.269635
1148
888
siesta: Eso = 0.000000
1149
889
siesta: Eldau = 0.000000
1150
siesta: DEna = 105.215412
1151
siesta: DUscf = 42.236947
890
siesta: DEna = 104.834583
891
siesta: DUscf = 41.062402
1152
892
siesta: DUext = 0.000000
1153
siesta: Exc = -80451.284831
893
siesta: Enegf = 0.275662
894
siesta: Exc = -80451.520238
1154
895
siesta: eta*DQ = 0.000000
1155
896
siesta: Emadel = 0.000000
1156
897
siesta: Emeta = 0.000000
1157
898
siesta: Emolmec = 0.000000
1158
899
siesta: Ekinion = 0.000000
1159
siesta: Eharris = -160524.321619
1160
siesta: Etot = -160526.546114
1161
siesta: FreeEng = -160526.546114
900
siesta: Eharris = -160526.809847
901
siesta: Etot = -160526.601936
902
siesta: FreeEng = -160526.601936
1162
903
1163
904
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
1164
ts-scf: 1 -160524.321619 -160526.546114 -160526.546114 0.026629 -3.196683 3.212646
1165
timer: Routine,Calls,Time,% = TS 1 44.842 6.64
1166
ts-err-D: ij( 456, 456), M = 1.8222 , ew = -.59763E-2, em = 0.63301E-2. avg_m = 0.15465E-05
1167
ts-err-E: ij( 456, 7530), M = 0.18465E-1, ew = 0.60140E-3, em = -.73293E-3. avg_m = -.18216E-06
1168
ts-q: D E1 C1 E2 C2 dQ
1169
ts-q: 436.137 392.148 3.868 392.148 3.868 -4.534E-3
1170
ts-Vha: 0.11822E-01 eV
1171
ts-scf: 2 -160512.626328 -160524.014231 -160524.014231 0.037697 -3.196683 5.986767
1172
ts-err-D: ij( 447, 447), M = 1.8275 , ew = -.25538E-2, em = 0.25574E-2. avg_m = 0.53933E-06
1173
ts-err-E: ij( 447, 447), M = -6.7933 , ew = 0.43519E-3, em = -.43581E-3. avg_m = -.98045E-07
1174
ts-q: D E1 C1 E2 C2 dQ
1175
ts-q: 436.140 392.148 3.868 392.148 3.868 -1.742E-3
1176
ts-Vha: -0.68396E-01 eV
1177
ts-scf: 3 -160527.737764 -160527.756544 -160527.756544 0.026754 -3.196683 0.134625
1178
ts-err-D: ij( 447, 447), M = 1.8273 , ew = -.22150E-2, em = 0.22183E-2. avg_m = 0.46726E-06
1179
ts-err-E: ij( 456, 7530), M = 0.14954E-1, ew = 0.37944E-3, em = -.38390E-3. avg_m = -.86655E-07
1180
ts-q: D E1 C1 E2 C2 dQ
1181
ts-q: 436.217 392.148 3.868 392.148 3.868 7.480E-2
1182
ts-Vha: -0.21107E+00 eV
1183
ts-scf: 4 -160528.300521 -160528.040052 -160528.040052 0.004743 -3.196683 0.255436
1184
ts-err-D: ij( 447, 447), M = 1.8273 , ew = -.24004E-2, em = 0.24030E-2. avg_m = 0.50693E-06
1185
ts-err-E: ij( 456, 7530), M = 0.15001E-1, ew = 0.40958E-3, em = -.41279E-3. avg_m = -.93234E-07
1186
ts-q: D E1 C1 E2 C2 dQ
1187
ts-q: 436.190 392.148 3.868 392.148 3.868 4.794E-2
1188
ts-Vha: -0.16001E+00 eV
1189
ts-scf: 5 -160527.853818 -160527.944882 -160527.944882 0.000567 -3.196683 0.185244
1190
ts-err-D: ij( 447, 447), M = 1.8272 , ew = -.24800E-2, em = 0.24825E-2. avg_m = 0.52336E-06
1191
ts-err-E: ij( 447, 447), M = -6.7825 , ew = 0.42492E-3, em = -.42534E-3. avg_m = -.95825E-07
1192
ts-q: D E1 C1 E2 C2 dQ
1193
ts-q: 436.169 392.148 3.868 392.148 3.868 2.711E-2
1194
ts-Vha: -0.12316E+00 eV
1195
ts-scf: 6 -160527.808930 -160527.875858 -160527.875858 0.003312 -3.196683 0.081072
1196
ts-err-D: ij( 447, 447), M = 1.8272 , ew = -.25354E-2, em = 0.25380E-2. avg_m = 0.53399E-06
1197
ts-err-E: ij( 447, 447), M = -6.7809 , ew = 0.43339E-3, em = -.43384E-3. avg_m = -.97401E-07
1198
ts-q: D E1 C1 E2 C2 dQ
1199
ts-q: 436.148 392.148 3.868 392.148 3.868 6.190E-3
1200
ts-Vha: -0.91712E-01 eV
1201
ts-scf: 7 -160527.736262 -160527.805245 -160527.805245 0.001984 -3.196683 0.035429
1202
ts-err-D: ij( 447, 447), M = 1.8272 , ew = -.25362E-2, em = 0.25388E-2. avg_m = 0.53414E-06
1203
ts-err-E: ij( 447, 447), M = -6.7810 , ew = 0.43350E-3, em = -.43396E-3. avg_m = -.97422E-07
1204
ts-q: D E1 C1 E2 C2 dQ
1205
ts-q: 436.148 392.148 3.868 392.148 3.868 6.090E-3
1206
ts-Vha: -0.91689E-01 eV
1207
ts-scf: 8 -160527.804187 -160527.804703 -160527.804703 0.000096 -3.196683 0.034229
1208
ts-err-D: ij( 447, 447), M = 1.8271 , ew = -.25502E-2, em = 0.25530E-2. avg_m = 0.53690E-06
1209
ts-err-E: ij( 447, 447), M = -6.7801 , ew = 0.43553E-3, em = -.43600E-3. avg_m = -.97799E-07
1210
ts-q: D E1 C1 E2 C2 dQ
1211
ts-q: 436.146 392.148 3.868 392.148 3.868 3.665E-3
1212
ts-Vha: -0.86821E-01 eV
1213
ts-scf: 9 -160527.791320 -160527.797824 -160527.797824 0.000487 -3.196683 0.015939
1214
ts-err-D: ij( 447, 447), M = 1.8272 , ew = -.25587E-2, em = 0.25616E-2. avg_m = 0.53832E-06
1215
ts-err-E: ij( 447, 447), M = -6.7805 , ew = 0.43671E-3, em = -.43720E-3. avg_m = -.97972E-07
1216
ts-q: D E1 C1 E2 C2 dQ
1217
ts-q: 436.147 392.148 3.868 392.148 3.868 5.120E-3
1218
ts-Vha: -0.88962E-01 eV
1219
ts-scf: 10 -160527.824320 -160527.811117 -160527.811117 0.001338 -3.196683 0.008541
1220
ts-err-D: ij( 447, 447), M = 1.8272 , ew = -.25628E-2, em = 0.25657E-2. avg_m = 0.53915E-06
1221
ts-err-E: ij( 447, 447), M = -6.7807 , ew = 0.43722E-3, em = -.43772E-3. avg_m = -.98070E-07
1222
ts-q: D E1 C1 E2 C2 dQ
1223
ts-q: 436.147 392.148 3.868 392.148 3.868 4.854E-3
1224
ts-Vha: -0.88521E-01 eV
1225
ts-scf: 11 -160527.813996 -160527.812538 -160527.812538 0.000161 -3.196683 0.007127
1226
ts-err-D: ij( 447, 447), M = 1.8273 , ew = -.25700E-2, em = 0.25733E-2. avg_m = 0.54060E-06
1227
ts-err-E: ij( 447, 447), M = -6.7820 , ew = 0.43783E-3, em = -.43840E-3. avg_m = -.98177E-07
1228
ts-q: D E1 C1 E2 C2 dQ
1229
ts-q: 436.146 392.148 3.868 392.148 3.868 4.585E-3
1230
ts-Vha: -0.88134E-01 eV
1231
ts-scf: 12 -160527.827286 -160527.819901 -160527.819901 0.000491 -3.196683 0.004420
1232
ts-err-D: ij( 447, 447), M = 1.8273 , ew = -.25700E-2, em = 0.25734E-2. avg_m = 0.54064E-06
1233
ts-err-E: ij( 447, 447), M = -6.7825 , ew = 0.43773E-3, em = -.43832E-3. avg_m = -.98160E-07
1234
ts-q: D E1 C1 E2 C2 dQ
1235
ts-q: 436.147 392.148 3.868 392.148 3.868 4.624E-3
1236
ts-Vha: -0.88142E-01 eV
1237
ts-scf: 13 -160527.823281 -160527.821598 -160527.821598 0.000079 -3.196683 0.002709
1238
ts-err-D: ij( 447, 447), M = 1.8273 , ew = -.25699E-2, em = 0.25734E-2. avg_m = 0.54057E-06
1239
ts-err-E: ij( 447, 447), M = -6.7833 , ew = 0.43758E-3, em = -.43818E-3. avg_m = -.98118E-07
1240
ts-q: D E1 C1 E2 C2 dQ
1241
ts-q: 436.147 392.148 3.868 392.148 3.868 4.674E-3
1242
ts-Vha: -0.88214E-01 eV
1243
ts-scf: 14 -160527.826781 -160527.824192 -160527.824192 0.000115 -3.196683 0.001677
1244
ts-err-D: ij( 447, 447), M = 1.8273 , ew = -.25697E-2, em = 0.25733E-2. avg_m = 0.54050E-06
1245
ts-err-E: ij( 447, 447), M = -6.7836 , ew = 0.43749E-3, em = -.43810E-3. avg_m = -.98094E-07
1246
ts-q: D E1 C1 E2 C2 dQ
1247
ts-q: 436.146 392.148 3.868 392.148 3.868 4.513E-3
1248
ts-Vha: -0.87997E-01 eV
1249
ts-scf: 15 -160527.824853 -160527.824517 -160527.824517 0.000052 -3.196683 0.001329
1250
ts-err-D: ij( 447, 447), M = 1.8273 , ew = -.25698E-2, em = 0.25734E-2. avg_m = 0.54047E-06
1251
ts-err-E: ij( 447, 447), M = -6.7837 , ew = 0.43748E-3, em = -.43809E-3. avg_m = -.98082E-07
1252
ts-q: D E1 C1 E2 C2 dQ
1253
ts-q: 436.146 392.148 3.868 392.148 3.868 4.380E-3
1254
ts-Vha: -0.87887E-01 eV
1255
ts-scf: 16 -160527.824314 -160527.824407 -160527.824407 0.000075 -3.196683 0.000853
905
ts-scf: 1 -160526.809847 -160526.601936 -160526.601936 0.031397 -3.217040 1.063762
906
timer: Routine,Calls,Time,% = TS 1 52.701 6.46
907
ts-err-D: ij( 474, 474), M = 1.8261 , ew = -.35214E-2, em = 0.35958E-2. avg_em = 0.80297E-06
908
ts-err-E: ij( 456, 7530), M = 0.16352E-1, ew = -.28097E-3, em = -.56005E-3. avg_em = -.12916E-06
909
ts-w-q: qP1 qP2
910
ts-w-q: 218.850 217.222
911
ts-q: D E1 C1 E2 C2 dQ
912
ts-q: 436.072 392.146 3.870 392.146 3.870 -6.734E-2
913
ts-Vha: 0.10284E+00 eV
914
ts-scf: 2 -160524.569602 -160525.929710 -160525.929710 0.011982 -3.217040 1.992005
915
ts-err-D: ij( 447, 447), M = 1.8279 , ew = -.25544E-2, em = 0.25576E-2. avg_em = 0.53804E-06
916
ts-err-E: ij( 447, 447), M = -6.7983 , ew = 0.43589E-3, em = -.43643E-3. avg_em = -.97778E-07
917
ts-w-q: qP1 qP2
918
ts-w-q: 219.205 216.954
919
ts-q: D E1 C1 E2 C2 dQ
920
ts-q: 436.159 392.146 3.870 392.146 3.870 1.970E-2
921
ts-Vha: -0.77267E-01 eV
922
ts-scf: 3 -160526.827973 -160526.541704 -160526.541704 0.007931 -3.217040 0.145429
923
ts-err-D: ij( 447, 447), M = 1.8274 , ew = -.25688E-2, em = 0.25721E-2. avg_em = 0.54185E-06
924
ts-err-E: ij( 447, 447), M = -6.7842 , ew = 0.43800E-3, em = -.43855E-3. avg_em = -.98321E-07
925
ts-w-q: qP1 qP2
926
ts-w-q: 219.202 216.940
927
ts-q: D E1 C1 E2 C2 dQ
928
ts-q: 436.142 392.146 3.870 392.146 3.870 2.247E-3
929
ts-Vha: -0.50602E-01 eV
930
ts-scf: 4 -160526.431776 -160526.488887 -160526.488887 0.004934 -3.217040 0.085128
931
ts-err-D: ij( 447, 447), M = 1.8274 , ew = -.25391E-2, em = 0.25418E-2. avg_em = 0.53574E-06
932
ts-err-E: ij( 447, 447), M = -6.7828 , ew = 0.43399E-3, em = -.43446E-3. avg_em = -.97519E-07
933
ts-w-q: qP1 qP2
934
ts-w-q: 219.184 216.974
935
ts-q: D E1 C1 E2 C2 dQ
936
ts-q: 436.158 392.146 3.870 392.146 3.870 1.812E-2
937
ts-Vha: -0.85239E-01 eV
938
ts-scf: 5 -160526.604574 -160526.547823 -160526.547823 0.001204 -3.217040 0.062412
939
ts-err-D: ij( 447, 447), M = 1.8273 , ew = -.25737E-2, em = 0.25767E-2. avg_em = 0.54103E-06
940
ts-err-E: ij( 447, 447), M = -6.7799 , ew = 0.43898E-3, em = -.43949E-3. avg_em = -.98187E-07
941
ts-w-q: qP1 qP2
942
ts-w-q: 219.177 216.964
943
ts-q: D E1 C1 E2 C2 dQ
944
ts-q: 436.141 392.146 3.870 392.146 3.870 1.511E-3
945
ts-Vha: -0.61366E-01 eV
946
ts-scf: 6 -160526.447849 -160526.497339 -160526.497339 0.003891 -3.217040 0.027815
947
ts-err-D: ij( 447, 447), M = 1.8273 , ew = -.25681E-2, em = 0.25709E-2. avg_em = 0.54003E-06
948
ts-err-E: ij( 447, 447), M = -6.7806 , ew = 0.43825E-3, em = -.43874E-3. avg_em = -.98068E-07
949
ts-w-q: qP1 qP2
950
ts-w-q: 219.173 216.975
951
ts-q: D E1 C1 E2 C2 dQ
952
ts-q: 436.147 392.146 3.870 392.146 3.870 7.960E-3
953
ts-Vha: -0.72904E-01 eV
954
ts-scf: 7 -160526.548562 -160526.523199 -160526.523199 0.000174 -3.217040 0.009067
955
ts-err-D: ij( 447, 447), M = 1.8274 , ew = -.25736E-2, em = 0.25766E-2. avg_em = 0.54114E-06
956
ts-err-E: ij( 447, 447), M = -6.7810 , ew = 0.43895E-3, em = -.43946E-3. avg_em = -.98201E-07
957
ts-w-q: qP1 qP2
958
ts-w-q: 219.169 216.979
959
ts-q: D E1 C1 E2 C2 dQ
960
ts-q: 436.148 392.146 3.870 392.146 3.870 8.701E-3
961
ts-Vha: -0.73988E-01 eV
962
ts-scf: 8 -160526.539956 -160526.531604 -160526.531604 0.000598 -3.217040 0.008272
963
ts-err-D: ij( 447, 447), M = 1.8274 , ew = -.25799E-2, em = 0.25831E-2. avg_em = 0.54238E-06
964
ts-err-E: ij( 447, 447), M = -6.7819 , ew = 0.43959E-3, em = -.44014E-3. avg_em = -.98311E-07
965
ts-w-q: qP1 qP2
966
ts-w-q: 219.163 216.985
967
ts-q: D E1 C1 E2 C2 dQ
968
ts-q: 436.148 392.146 3.870 392.146 3.870 8.617E-3
969
ts-Vha: -0.73870E-01 eV
970
ts-scf: 9 -160526.545344 -160526.538454 -160526.538454 0.000497 -3.217040 0.007441
971
ts-err-D: ij( 447, 447), M = 1.8275 , ew = -.25805E-2, em = 0.25839E-2. avg_em = 0.54258E-06
972
ts-err-E: ij( 447, 447), M = -6.7826 , ew = 0.43954E-3, em = -.44011E-3. avg_em = -.98309E-07
973
ts-w-q: qP1 qP2
974
ts-w-q: 219.161 216.987
975
ts-q: D E1 C1 E2 C2 dQ
976
ts-q: 436.148 392.146 3.870 392.146 3.870 8.519E-3
977
ts-Vha: -0.73666E-01 eV
978
ts-scf: 10 -160526.542143 -160526.540313 -160526.540313 0.000181 -3.217040 0.005226
979
ts-err-D: ij( 447, 447), M = 1.8275 , ew = -.25809E-2, em = 0.25845E-2. avg_em = 0.54260E-06
980
ts-err-E: ij( 447, 447), M = -6.7832 , ew = 0.43939E-3, em = -.43999E-3. avg_em = -.98264E-07
981
ts-w-q: qP1 qP2
982
ts-w-q: 219.158 216.989
983
ts-q: D E1 C1 E2 C2 dQ
984
ts-q: 436.148 392.146 3.870 392.146 3.870 8.087E-3
985
ts-Vha: -0.73044E-01 eV
986
ts-scf: 11 -160526.542771 -160526.541515 -160526.541515 0.000154 -3.217040 0.002793
987
ts-err-D: ij( 447, 447), M = 1.8275 , ew = -.25797E-2, em = 0.25834E-2. avg_em = 0.54230E-06
988
ts-err-E: ij( 447, 447), M = -6.7845 , ew = 0.43896E-3, em = -.43959E-3. avg_em = -.98163E-07
989
ts-w-q: qP1 qP2
990
ts-w-q: 219.153 216.994
991
ts-q: D E1 C1 E2 C2 dQ
992
ts-q: 436.147 392.146 3.870 392.146 3.870 7.833E-3
993
ts-Vha: -0.72762E-01 eV
994
ts-scf: 12 -160526.547846 -160526.544687 -160526.544687 0.000190 -3.217040 0.001870
995
ts-err-D: ij( 447, 447), M = 1.8275 , ew = -.25796E-2, em = 0.25833E-2. avg_em = 0.54223E-06
996
ts-err-E: ij( 447, 447), M = -6.7846 , ew = 0.43891E-3, em = -.43955E-3. avg_em = -.98142E-07
997
ts-w-q: qP1 qP2
998
ts-w-q: 219.152 216.995
999
ts-q: D E1 C1 E2 C2 dQ
1000
ts-q: 436.147 392.146 3.870 392.146 3.870 7.676E-3
1001
ts-Vha: -0.72566E-01 eV
1002
ts-scf: 13 -160526.544679 -160526.544671 -160526.544671 0.000081 -3.217040 0.000937
1256
1003
1257
1004
SCF Convergence by DM+H criterion
1258
max |DM_out - DM_in| : 0.0000752883
1259
max |H_out - H_in| (eV) : 0.0008532116
1260
SCF cycle converged after 16 iterations
1005
max |DM_out - DM_in| : 0.0000814419
1006
max |H_out - H_in| (eV) : 0.0009365389
1007
SCF cycle converged after 13 iterations
1261
1008
1262
1009
Using DM_out to compute the final energy and forces
1263
1010
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 341 267
1264
ts-Vha: -0.87887E-01 eV
1265
1266
siesta: E_KS(eV) = -160527.8244
1267
1268
siesta: E_KS - E_eggbox = -160527.8244
1011
ts-Vha: -0.72566E-01 eV
1012
1013
siesta: E_KS(eV) = -160526.5447
1014
1015
siesta: E_KS - E_eggbox = -160526.5447
1269
1016
1270
1017
siesta: Atomic forces (eV/Ang):
1271
1018
----------------------------------------
1272
Tot -0.006172 -0.006172 0.215483
1273
----------------------------------------
1274
Max 1.296360
1275
Res 0.295705 sqrt( Sum f_i^2 / 3N )
1276
----------------------------------------
1277
Max 1.296360 constrained
1019
Tot -0.001245 -0.001245 0.216038
1020
----------------------------------------
1021
Max 1.299225
1022
Res 0.296526 sqrt( Sum f_i^2 / 3N )
1023
----------------------------------------
1024
Max 1.299225 constrained
1278
1025
1279
Stress-tensor-Voigt (kbar): -138.11 -138.11 -138.42 1.12 0.61 0.61
1280
(Free)E + p*V (eV/cell) -160317.1821
1281
Target enthalpy (eV/cell) -160527.8244
1026
Stress-tensor-Voigt (kbar): -134.54 -134.54 -137.24 1.12 0.61 0.61
1027
(Free)E + p*V (eV/cell) -160320.1279
1028
Target enthalpy (eV/cell) -160526.5447
1282
1029
1283
1030
mulliken: Atomic and Orbital Populations:
1284
1031
1286
1033
Atom Qatom Qorb
1287
1034
6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz
1288
1035
6Ppx
1289
1 10.998 0.973 1.932 1.890 1.939 1.890 1.894 0.159 0.161
1290
0.159
1036
1 10.998 0.973 1.932 1.890 1.939 1.890 1.894 0.158 0.161
1037
0.158
1291
1038
2 10.999 0.976 1.932 1.890 1.940 1.890 1.894 0.158 0.161
1292
1039
0.158
1293
1040
3 10.999 0.976 1.932 1.889 1.940 1.890 1.894 0.158 0.162
1297
1044
5 10.999 0.975 1.933 1.889 1.939 1.889 1.894 0.159 0.162
1298
1045
0.159
1299
1046
6 10.999 0.975 1.932 1.890 1.939 1.891 1.894 0.158 0.162
1300
0.159
1047
0.158
1301
1048
7 10.999 0.976 1.932 1.890 1.940 1.889 1.894 0.158 0.162
1302
1049
0.158
1303
8 10.999 0.975 1.932 1.891 1.939 1.890 1.894 0.159 0.162
1050
8 10.999 0.975 1.932 1.891 1.939 1.890 1.894 0.158 0.162
1304
1051
0.158
1305
1052
9 10.999 0.974 1.933 1.890 1.938 1.890 1.894 0.159 0.162
1306
1053
0.159
1307
1054
10 11.004 0.987 1.935 1.886 1.939 1.886 1.894 0.159 0.160
1308
1055
0.159
1309
1056
11 11.002 0.981 1.935 1.887 1.940 1.886 1.894 0.159 0.161
1310
0.159
1057
0.158
1311
1058
12 11.003 0.984 1.935 1.886 1.940 1.886 1.894 0.159 0.161
1312
1059
0.159
1313
13 11.002 0.981 1.935 1.886 1.940 1.887 1.894 0.159 0.161
1060
13 11.002 0.981 1.935 1.886 1.940 1.887 1.894 0.158 0.161
1314
1061
0.159
1315
14 11.001 0.982 1.935 1.888 1.940 1.888 1.893 0.159 0.157
1062
14 11.001 0.982 1.935 1.888 1.940 1.888 1.894 0.159 0.157
1316
1063
0.159
1317
1064
15 11.001 0.980 1.935 1.887 1.939 1.887 1.894 0.159 0.161
1318
1065
0.159
1324
1071
0.159
1325
1072
19 10.997 0.971 1.932 1.890 1.939 1.890 1.894 0.159 0.164
1326
1073
0.159
1327
20 11.000 0.978 1.932 1.889 1.940 1.891 1.893 0.159 0.160
1074
20 11.000 0.978 1.932 1.889 1.940 1.891 1.893 0.158 0.160
1328
1075
0.158
1329
21 11.001 0.979 1.932 1.888 1.940 1.891 1.893 0.159 0.160
1076
21 11.001 0.979 1.932 1.888 1.940 1.890 1.893 0.158 0.160
1330
1077
0.159
1331
1078
22 11.000 0.978 1.932 1.891 1.940 1.889 1.893 0.158 0.160
1332
0.159
1079
0.158
1333
1080
23 11.000 0.978 1.932 1.889 1.940 1.889 1.894 0.159 0.160
1334
1081
0.159
1335
24 11.000 0.978 1.932 1.889 1.941 1.890 1.894 0.159 0.159
1336
0.159
1337
25 11.001 0.979 1.932 1.891 1.940 1.888 1.893 0.159 0.160
1338
0.159
1082
24 11.000 0.978 1.932 1.889 1.941 1.890 1.894 0.158 0.159
1083
0.159
1084
25 11.001 0.979 1.932 1.890 1.940 1.888 1.893 0.159 0.160
1085
0.158
1339
1086
26 11.000 0.978 1.932 1.890 1.941 1.889 1.894 0.159 0.159
1340
0.159
1087
0.158
1341
1088
27 10.999 0.977 1.933 1.889 1.940 1.889 1.894 0.159 0.159
1342
1089
0.159
1343
1090
28 10.998 0.975 1.936 1.891 1.939 1.891 1.889 0.159 0.160
1344
1091
0.159
1345
29 10.999 0.973 1.935 1.890 1.938 1.891 1.889 0.160 0.164
1092
29 10.999 0.972 1.935 1.890 1.938 1.891 1.889 0.160 0.164
1346
1093
0.160
1347
1094
30 10.998 0.975 1.935 1.890 1.939 1.891 1.889 0.159 0.161
1348
1095
0.159
1349
31 10.999 0.973 1.935 1.891 1.938 1.890 1.889 0.160 0.164
1096
31 10.999 0.972 1.935 1.891 1.938 1.890 1.889 0.160 0.164
1350
1097
0.160
1351
1098
32 11.001 0.973 1.934 1.890 1.937 1.890 1.890 0.161 0.165
1352
1099
0.161
1358
1105
0.160
1359
1106
36 10.998 0.973 1.935 1.890 1.938 1.890 1.889 0.160 0.162
1360
1107
0.160
1361
37 10.961 0.948 1.938 1.902 1.938 1.902 1.878 0.153 0.148
1362
0.153
1363
38 10.972 0.955 1.938 1.902 1.927 1.900 1.881 0.153 0.162
1364
0.153
1365
39 10.973 0.959 1.938 1.902 1.927 1.901 1.880 0.153 0.160
1366
0.153
1367
40 10.972 0.955 1.938 1.900 1.927 1.902 1.881 0.153 0.162
1108
37 10.960 0.948 1.938 1.902 1.939 1.902 1.878 0.153 0.148
1109
0.153
1110
38 10.971 0.955 1.938 1.902 1.927 1.900 1.881 0.153 0.162
1111
0.153
1112
39 10.972 0.959 1.938 1.902 1.927 1.901 1.880 0.153 0.159
1113
0.153
1114
40 10.971 0.955 1.938 1.900 1.927 1.902 1.881 0.153 0.162
1368
1115
0.153
1369
1116
41 10.973 0.954 1.939 1.901 1.928 1.901 1.878 0.154 0.165
1370
1117
0.154
1371
42 10.975 0.957 1.939 1.901 1.927 1.902 1.878 0.154 0.165
1118
42 10.975 0.957 1.939 1.901 1.927 1.902 1.878 0.153 0.165
1372
1119
0.154
1373
43 10.973 0.959 1.938 1.901 1.927 1.902 1.880 0.153 0.160
1120
43 10.972 0.959 1.938 1.901 1.927 1.902 1.880 0.153 0.159
1374
1121
0.153
1375
1122
44 10.975 0.957 1.939 1.902 1.927 1.901 1.878 0.154 0.165
1376
0.154
1377
45 10.979 0.963 1.938 1.900 1.927 1.900 1.878 0.154 0.164
1378
0.154
1379
46 11.014 1.006 1.950 1.915 1.935 1.915 1.868 0.143 0.141
1380
0.143
1381
47 11.028 1.039 1.949 1.921 1.948 1.927 1.860 0.136 0.111
1123
0.153
1124
45 10.978 0.963 1.938 1.900 1.927 1.900 1.878 0.154 0.164
1125
0.154
1126
46 11.014 1.006 1.950 1.915 1.935 1.915 1.868 0.142 0.141
1127
0.142
1128
47 11.028 1.038 1.949 1.921 1.948 1.927 1.861 0.136 0.111
1382
1129
0.137
1383
1130
48 11.014 1.013 1.949 1.912 1.939 1.917 1.867 0.144 0.132
1384
1131
0.141
1385
49 11.028 1.039 1.949 1.927 1.948 1.921 1.860 0.137 0.111
1132
49 11.028 1.038 1.949 1.927 1.948 1.921 1.861 0.137 0.111
1386
1133
0.136
1387
1134
50 11.033 1.046 1.948 1.922 1.949 1.922 1.861 0.137 0.110
1388
1135
0.137
1389
51 11.026 1.039 1.949 1.927 1.948 1.922 1.860 0.135 0.110
1390
0.136
1136
51 11.026 1.039 1.949 1.927 1.948 1.922 1.861 0.135 0.110
1137
0.135
1391
1138
52 11.014 1.013 1.949 1.917 1.939 1.912 1.867 0.141 0.132
1392
1139
0.144
1393
53 11.026 1.039 1.949 1.922 1.948 1.927 1.860 0.136 0.110
1140
53 11.026 1.039 1.949 1.922 1.948 1.927 1.861 0.135 0.110
1394
1141
0.135
1395
1142
54 11.031 1.030 1.948 1.911 1.937 1.911 1.869 0.144 0.137
1396
1143
0.144
1398
1145
0.085
1399
1146
56 11.006 1.071 1.977 1.939 1.965 1.939 1.986 0.025 0.077
1400
1147
0.025
1401
57 11.016 1.091 1.977 1.936 1.965 1.936 1.986 0.025 0.076
1148
57 11.017 1.091 1.977 1.936 1.965 1.936 1.986 0.025 0.076
1402
1149
0.025
1403
1150
58 11.041 1.090 1.927 1.899 1.962 1.899 1.976 0.083 0.122
1404
1151
0.083
1418
1165
0.137
1419
1166
66 11.023 1.034 1.949 1.927 1.948 1.921 1.860 0.138 0.108
1420
1167
0.137
1421
67 11.030 1.041 1.949 1.922 1.948 1.922 1.861 0.139 0.108
1168
67 11.030 1.041 1.949 1.922 1.949 1.922 1.861 0.139 0.108
1422
1169
0.139
1423
68 10.959 0.948 1.938 1.901 1.942 1.901 1.877 0.152 0.148
1424
0.152
1425
69 10.971 0.959 1.938 1.901 1.927 1.901 1.881 0.152 0.160
1426
0.152
1427
70 10.972 0.958 1.938 1.901 1.927 1.899 1.881 0.153 0.161
1170
68 10.960 0.948 1.937 1.901 1.942 1.901 1.877 0.152 0.149
1171
0.152
1172
69 10.972 0.959 1.938 1.901 1.927 1.901 1.881 0.152 0.160
1173
0.152
1174
70 10.973 0.958 1.938 1.901 1.927 1.899 1.881 0.153 0.162
1428
1175
0.153
1429
71 10.971 0.959 1.938 1.901 1.927 1.901 1.881 0.152 0.160
1176
71 10.972 0.959 1.938 1.901 1.927 1.901 1.881 0.152 0.160
1430
1177
0.152
1431
72 10.978 0.964 1.938 1.900 1.927 1.900 1.878 0.154 0.164
1178
72 10.979 0.964 1.938 1.900 1.927 1.900 1.878 0.154 0.165
1432
1179
0.154
1433
73 10.975 0.959 1.939 1.901 1.926 1.900 1.878 0.153 0.165
1434
0.153
1435
74 10.972 0.958 1.938 1.899 1.927 1.901 1.881 0.153 0.161
1436
0.153
1437
75 10.975 0.959 1.939 1.900 1.926 1.901 1.878 0.153 0.165
1438
0.153
1439
76 10.974 0.957 1.939 1.901 1.927 1.901 1.878 0.154 0.164
1180
73 10.976 0.959 1.939 1.901 1.927 1.900 1.878 0.153 0.165
1181
0.153
1182
74 10.973 0.958 1.938 1.899 1.927 1.901 1.881 0.153 0.162
1183
0.153
1184
75 10.976 0.959 1.939 1.900 1.927 1.901 1.878 0.153 0.165
1185
0.153
1186
76 10.974 0.956 1.939 1.901 1.927 1.901 1.878 0.154 0.165
1440
1187
0.154
1441
1188
77 10.998 0.975 1.936 1.891 1.939 1.891 1.889 0.159 0.160
1442
1189
0.159
1458
1205
0.161
1459
1206
86 10.997 0.971 1.932 1.890 1.939 1.890 1.894 0.159 0.164
1460
1207
0.159
1461
87 11.001 0.979 1.932 1.888 1.940 1.890 1.893 0.159 0.160
1208
87 11.001 0.979 1.932 1.888 1.940 1.890 1.893 0.158 0.160
1462
1209
0.159
1463
88 11.000 0.978 1.932 1.889 1.940 1.891 1.893 0.159 0.160
1210
88 11.000 0.978 1.932 1.889 1.940 1.891 1.893 0.158 0.160
1464
1211
0.158
1465
1212
89 11.001 0.979 1.932 1.890 1.940 1.888 1.893 0.159 0.160
1466
0.159
1213
0.158
1467
1214
90 10.999 0.977 1.933 1.889 1.940 1.889 1.894 0.159 0.159
1468
1215
0.159
1469
1216
91 11.000 0.978 1.932 1.890 1.941 1.889 1.894 0.159 0.159
1470
0.159
1217
0.158
1471
1218
92 11.000 0.978 1.932 1.891 1.940 1.889 1.893 0.158 0.160
1472
0.159
1473
93 11.000 0.978 1.932 1.889 1.941 1.890 1.894 0.159 0.159
1219
0.158
1220
93 11.000 0.978 1.932 1.889 1.941 1.890 1.894 0.158 0.159
1474
1221
0.159
1475
1222
94 11.000 0.978 1.932 1.889 1.940 1.889 1.894 0.159 0.160
1476
1223
0.159
1479
1226
96 11.003 0.984 1.935 1.886 1.940 1.886 1.894 0.159 0.161
1480
1227
0.159
1481
1228
97 11.002 0.981 1.935 1.887 1.940 1.886 1.894 0.159 0.161
1482
0.159
1229
0.158
1483
1230
98 11.003 0.984 1.935 1.886 1.940 1.886 1.894 0.159 0.161
1484
1231
0.159
1485
1232
99 11.004 0.985 1.935 1.886 1.940 1.886 1.894 0.159 0.161
1486
1233
0.159
1487
1234
100 11.001 0.980 1.935 1.887 1.939 1.887 1.894 0.159 0.161
1488
1235
0.159
1489
101 11.002 0.981 1.935 1.886 1.940 1.887 1.894 0.159 0.161
1236
101 11.002 0.981 1.935 1.886 1.940 1.887 1.894 0.158 0.161
1490
1237
0.159
1491
1238
102 11.001 0.980 1.935 1.887 1.939 1.887 1.894 0.159 0.161
1492
1239
0.159
1493
103 11.001 0.982 1.935 1.888 1.940 1.888 1.893 0.159 0.157
1494
0.159
1495
104 10.998 0.973 1.932 1.890 1.939 1.890 1.894 0.159 0.161
1496
0.159
1497
105 10.999 0.976 1.932 1.889 1.940 1.890 1.894 0.159 0.162
1498
0.158
1499
106 10.999 0.976 1.933 1.890 1.940 1.890 1.894 0.158 0.161
1240
103 11.001 0.982 1.935 1.888 1.940 1.888 1.894 0.159 0.157
1241
0.159
1242
104 10.998 0.973 1.932 1.890 1.939 1.890 1.894 0.158 0.161
1243
0.158
1244
105 10.999 0.976 1.932 1.889 1.940 1.890 1.894 0.158 0.162
1245
0.158
1246
106 10.999 0.976 1.932 1.890 1.940 1.890 1.894 0.158 0.161
1500
1247
0.158
1501
1248
107 10.999 0.976 1.932 1.890 1.940 1.889 1.894 0.158 0.162
1502
0.159
1249
0.158
1503
1250
108 10.999 0.974 1.933 1.890 1.938 1.890 1.894 0.159 0.162
1504
1251
0.159
1505
109 10.999 0.975 1.932 1.891 1.939 1.890 1.894 0.159 0.162
1252
109 10.999 0.975 1.932 1.891 1.939 1.890 1.894 0.158 0.162
1506
1253
0.158
1507
110 10.999 0.976 1.933 1.890 1.940 1.890 1.894 0.158 0.161
1254
110 10.999 0.976 1.932 1.890 1.940 1.890 1.894 0.158 0.161
1508
1255
0.158
1509
1256
111 10.999 0.975 1.932 1.890 1.939 1.891 1.894 0.158 0.162
1510
0.159
1257
0.158
1511
1258
112 10.999 0.975 1.933 1.889 1.939 1.889 1.894 0.159 0.162
1512
1259
0.159
1513
1260
1514
mulliken: Qtot = 1232.004
1261
mulliken: Qtot = 1232.008
1515
1262
1516
1263
coxmol: Writing XMOL coordinates into file au_100.xyz
1517
1264
1518
1265
siesta: Program's energy decomposition (eV):
1519
siesta: Ebs = -9224.214147
1266
siesta: Ebs = -9254.301076
1520
1267
siesta: Eions = 106428.788183
1521
siesta: Ena = 385.354664
1522
siesta: Ekin = 73195.342708
1523
siesta: Enl = -47374.413596
1268
siesta: Ena = 385.361141
1269
siesta: Ekin = 73197.391669
1270
siesta: Enl = -47375.913567
1524
1271
siesta: Eso = 0.000000
1525
1272
siesta: Eldau = 0.000000
1526
siesta: DEna = 105.180016
1527
siesta: DUscf = 41.019456
1273
siesta: DEna = 105.100034
1274
siesta: DUscf = 40.968085
1528
1275
siesta: DUext = 0.000000
1529
siesta: Exc = -80451.519471
1276
siesta: Enegf = 0.269713
1277
siesta: Exc = -80450.663849
1530
1278
siesta: eta*DQ = 0.000000
1531
1279
siesta: Emadel = 0.000000
1532
1280
siesta: Emeta = 0.000000
1533
1281
siesta: Emolmec = 0.000000
1534
1282
siesta: Ekinion = 0.000000
1535
siesta: Eharris = -160527.824314
1536
siesta: Etot = -160527.824407
1537
siesta: FreeEng = -160527.824407
1283
siesta: Eharris = -160526.544679
1284
siesta: Etot = -160526.544671
1285
siesta: FreeEng = -160526.544671
1538
1286
1539
1287
siesta: Final energy (eV):
1540
siesta: Band Struct. = -9224.214147
1541
siesta: Kinetic = 73195.342708
1542
siesta: Hartree = 242721.313234
1288
siesta: Band Struct. = -9254.301076
1289
siesta: Kinetic = 73197.391669
1290
siesta: Hartree = 242702.117821
1543
1291
siesta: Eldau = 0.000000
1544
1292
siesta: Eso = 0.000000
1545
1293
siesta: Ext. field = 0.000000
1546
siesta: Exch.-corr. = -80451.519471
1547
siesta: Ion-electron = -541551.787797
1548
siesta: Ion-ion = 145558.826919
1294
siesta: Enegf = 0.269713
1295
siesta: Exch.-corr. = -80450.663849
1296
siesta: Ion-electron = -541533.586409
1297
siesta: Ion-ion = 145558.196097
1549
1298
siesta: Ekinion = 0.000000
1550
siesta: Total = -160527.824407
1551
siesta: Fermi = -3.196683
1299
siesta: Total = -160526.544671
1300
siesta: Fermi = -3.217040
1552
1301
1553
1302
siesta: Atomic forces (eV/Ang):
1554
siesta: 1 -0.005961 -0.005961 -0.002193
1555
siesta: 2 0.005802 -0.000344 -0.010677
1556
siesta: 3 -0.000384 0.001225 -0.010203
1557
siesta: 4 -0.000344 0.005802 -0.010677
1558
siesta: 5 0.000539 0.000539 0.013080
1559
siesta: 6 -0.000894 -0.011426 -0.004586
1560
siesta: 7 0.001225 -0.000384 -0.010203
1561
siesta: 8 -0.011426 -0.000894 -0.004586
1562
siesta: 9 0.010772 0.010772 0.009369
1563
siesta: 10 0.001492 0.001492 0.034724
1564
siesta: 11 -0.004378 -0.005998 0.050800
1565
siesta: 12 0.003105 -0.002761 0.038542
1566
siesta: 13 -0.005998 -0.004378 0.050800
1567
siesta: 14 -0.004892 -0.004892 0.037960
1568
siesta: 15 0.010800 -0.003257 0.058878
1569
siesta: 16 -0.002761 0.003105 0.038542
1570
siesta: 17 -0.003257 0.010800 0.058878
1571
siesta: 18 0.005834 0.005834 0.049204
1572
siesta: 19 -0.010653 -0.010653 -0.064608
1573
siesta: 20 0.010934 -0.000214 -0.076399
1574
siesta: 21 0.001468 0.004073 -0.087510
1575
siesta: 22 -0.000214 0.010934 -0.076399
1576
siesta: 23 0.003707 0.003707 -0.099141
1577
siesta: 24 -0.003947 -0.007740 -0.086781
1578
siesta: 25 0.004073 0.001468 -0.087510
1579
siesta: 26 -0.007740 -0.003947 -0.086781
1580
siesta: 27 0.003475 0.003475 -0.091220
1581
siesta: 28 0.007705 0.007705 0.032499
1582
siesta: 29 -0.002952 -0.001391 -0.010698
1583
siesta: 30 -0.006166 -0.000541 0.020031
1584
siesta: 31 -0.001391 -0.002952 -0.010698
1585
siesta: 32 -0.008842 -0.008842 0.049621
1586
siesta: 33 0.009935 -0.001572 -0.005775
1587
siesta: 34 -0.000541 -0.006166 0.020031
1588
siesta: 35 -0.001572 0.009935 -0.005775
1589
siesta: 36 -0.000823 -0.000823 0.035365
1590
siesta: 37 -0.006581 -0.006581 -0.321216
1591
siesta: 38 0.016771 -0.004492 -0.030092
1592
siesta: 39 -0.006007 -0.007115 -0.032534
1593
siesta: 40 -0.004492 0.016771 -0.030092
1594
siesta: 41 -0.060920 -0.060920 0.094181
1595
siesta: 42 0.068964 -0.045537 0.077553
1596
siesta: 43 -0.007115 -0.006007 -0.032534
1597
siesta: 44 -0.045537 0.068964 0.077553
1598
siesta: 45 0.058295 0.058295 0.055512
1599
siesta: 46 0.294289 0.294289 1.258935
1600
siesta: 47 -0.019546 0.022269 1.084669
1601
siesta: 48 -0.259931 0.223704 1.187174
1602
siesta: 49 0.022269 -0.019546 1.084669
1603
siesta: 50 0.000307 0.000307 1.099238
1604
siesta: 51 -0.019759 -0.009560 1.062003
1605
siesta: 52 0.223704 -0.259931 1.187174
1606
siesta: 53 -0.009560 -0.019759 1.062003
1607
siesta: 54 -0.167958 -0.167958 1.296360
1608
siesta: 55 0.351621 0.351621 0.362712
1609
siesta: 56 -0.939295 -0.939295 -0.013832
1610
siesta: 57 0.938386 0.938386 0.000502
1611
siesta: 58 -0.396305 -0.396305 -0.369198
1612
siesta: 59 -0.262906 -0.262906 -1.267963
1613
siesta: 60 0.239879 -0.200716 -1.181831
1614
siesta: 61 0.013011 -0.016446 -1.075694
1615
siesta: 62 -0.200716 0.239879 -1.181831
1616
siesta: 63 0.152453 0.152453 -1.288857
1617
siesta: 64 0.006370 0.016535 -1.047430
1618
siesta: 65 -0.016446 0.013011 -1.075694
1619
siesta: 66 0.016535 0.006370 -1.047430
1620
siesta: 67 -0.002571 -0.002571 -1.093666
1621
siesta: 68 -0.000476 -0.000476 0.294153
1622
siesta: 69 0.005689 0.013402 0.020461
1623
siesta: 70 0.004243 0.012798 0.033876
1624
siesta: 71 0.013402 0.005689 0.020461
1625
siesta: 72 -0.066836 -0.066836 -0.067556
1626
siesta: 73 0.057946 -0.072009 -0.084256
1627
siesta: 74 0.012798 0.004243 0.033876
1628
siesta: 75 -0.072009 0.057946 -0.084256
1629
siesta: 76 0.065410 0.065410 -0.086031
1630
siesta: 77 -0.007940 -0.007940 -0.032371
1631
siesta: 78 0.005232 0.000106 -0.019419
1632
siesta: 79 0.003050 0.001450 0.012484
1633
siesta: 80 0.000106 0.005232 -0.019419
1634
siesta: 81 -0.000016 -0.000016 -0.033619
1635
siesta: 82 0.001711 -0.011282 0.007474
1636
siesta: 83 0.001450 0.003050 0.012484
1637
siesta: 84 -0.011282 0.001711 0.007474
1638
siesta: 85 0.008743 0.008743 -0.049987
1639
siesta: 86 0.011260 0.011260 0.067336
1640
siesta: 87 -0.000837 -0.004230 0.091589
1641
siesta: 88 -0.012149 0.000401 0.080223
1642
siesta: 89 -0.004230 -0.000837 0.091589
1643
siesta: 90 -0.003554 -0.003554 0.095519
1644
siesta: 91 0.007998 0.004211 0.090922
1645
siesta: 92 0.000401 -0.012149 0.080223
1646
siesta: 93 0.004211 0.007998 0.090922
1647
siesta: 94 -0.004151 -0.004151 0.103327
1648
siesta: 95 -0.001780 -0.001780 -0.032377
1649
siesta: 96 -0.002937 0.003033 -0.036603
1650
siesta: 97 0.004480 0.006211 -0.048928
1651
siesta: 98 0.003033 -0.002937 -0.036603
1652
siesta: 99 -0.006154 -0.006154 -0.047403
1653
siesta: 100 0.003304 -0.011344 -0.057430
1654
siesta: 101 0.006211 0.004480 -0.048928
1655
siesta: 102 -0.011344 0.003304 -0.057430
1656
siesta: 103 0.005231 0.005231 -0.035760
1657
siesta: 104 0.006059 0.006059 0.021564
1658
siesta: 105 0.000725 -0.001469 0.029887
1659
siesta: 106 -0.006225 0.000659 0.030320
1660
siesta: 107 -0.001469 0.000725 0.029887
1661
siesta: 108 -0.010800 -0.010800 0.008552
1662
siesta: 109 0.011677 0.000688 0.023735
1663
siesta: 110 0.000659 -0.006225 0.030320
1664
siesta: 111 0.000688 0.011677 0.023735
1665
siesta: 112 -0.000635 -0.000635 0.005214
1303
siesta: 1 -0.005989 -0.005989 -0.003464
1304
siesta: 2 0.005803 -0.000404 -0.012059
1305
siesta: 3 -0.000352 0.001198 -0.011545
1306
siesta: 4 -0.000404 0.005803 -0.012059
1307
siesta: 5 0.000578 0.000578 0.011826
1308
siesta: 6 -0.000876 -0.011420 -0.005964
1309
siesta: 7 0.001198 -0.000352 -0.011545
1310
siesta: 8 -0.011420 -0.000876 -0.005964
1311
siesta: 9 0.010793 0.010793 0.008198
1312
siesta: 10 0.001564 0.001564 0.034439
1313
siesta: 11 -0.004363 -0.005994 0.050757
1314
siesta: 12 0.003010 -0.002727 0.038308
1315
siesta: 13 -0.005994 -0.004363 0.050757
1316
siesta: 14 -0.004939 -0.004939 0.038087
1317
siesta: 15 0.010819 -0.003273 0.058802
1318
siesta: 16 -0.002727 0.003010 0.038308
1319
siesta: 17 -0.003273 0.010819 0.058802
1320
siesta: 18 0.005823 0.005823 0.049009
1321
siesta: 19 -0.010668 -0.010668 -0.064862
1322
siesta: 20 0.011099 -0.000250 -0.076473
1323
siesta: 21 0.001323 0.004015 -0.087744
1324
siesta: 22 -0.000250 0.011099 -0.076473
1325
siesta: 23 0.003731 0.003731 -0.099449
1326
siesta: 24 -0.003910 -0.007662 -0.086973
1327
siesta: 25 0.004015 0.001323 -0.087744
1328
siesta: 26 -0.007662 -0.003910 -0.086973
1329
siesta: 27 0.003453 0.003453 -0.091496
1330
siesta: 28 0.007738 0.007738 0.032219
1331
siesta: 29 -0.002925 -0.001349 -0.011356
1332
siesta: 30 -0.006251 -0.000488 0.019704
1333
siesta: 31 -0.001349 -0.002925 -0.011356
1334
siesta: 32 -0.008893 -0.008893 0.048894
1335
siesta: 33 0.009906 -0.001577 -0.006504
1336
siesta: 34 -0.000488 -0.006251 0.019704
1337
siesta: 35 -0.001577 0.009906 -0.006504
1338
siesta: 36 -0.000908 -0.000908 0.035173
1339
siesta: 37 -0.006529 -0.006529 -0.320466
1340
siesta: 38 0.016099 -0.004486 -0.028538
1341
siesta: 39 -0.005192 -0.007204 -0.031203
1342
siesta: 40 -0.004486 0.016099 -0.028538
1343
siesta: 41 -0.061075 -0.061075 0.095330
1344
siesta: 42 0.069036 -0.045701 0.078604
1345
siesta: 43 -0.007204 -0.005192 -0.031203
1346
siesta: 44 -0.045701 0.069036 0.078604
1347
siesta: 45 0.058630 0.058630 0.056146
1348
siesta: 46 0.295620 0.295620 1.263928
1349
siesta: 47 -0.019510 0.022317 1.088711
1350
siesta: 48 -0.261487 0.225362 1.189689
1351
siesta: 49 0.022317 -0.019510 1.088711
1352
siesta: 50 0.000255 0.000255 1.102938
1353
siesta: 51 -0.019748 -0.009606 1.065868
1354
siesta: 52 0.225362 -0.261487 1.189689
1355
siesta: 53 -0.009606 -0.019748 1.065868
1356
siesta: 54 -0.169512 -0.169512 1.299225
1357
siesta: 55 0.351475 0.351475 0.368739
1358
siesta: 56 -0.935398 -0.935398 -0.014823
1359
siesta: 57 0.937646 0.937646 0.000257
1360
siesta: 58 -0.394877 -0.394877 -0.376353
1361
siesta: 59 -0.264724 -0.264724 -1.272669
1362
siesta: 60 0.241724 -0.202449 -1.185748
1363
siesta: 61 0.012834 -0.016389 -1.079989
1364
siesta: 62 -0.202449 0.241724 -1.185748
1365
siesta: 63 0.154685 0.154685 -1.292180
1366
siesta: 64 0.006485 0.016456 -1.051871
1367
siesta: 65 -0.016389 0.012834 -1.079989
1368
siesta: 66 0.016456 0.006485 -1.051871
1369
siesta: 67 -0.002538 -0.002538 -1.098005
1370
siesta: 68 -0.000280 -0.000280 0.297526
1371
siesta: 69 0.006050 0.013244 0.023170
1372
siesta: 70 0.003713 0.012810 0.036750
1373
siesta: 71 0.013244 0.006050 0.023170
1374
siesta: 72 -0.066261 -0.066261 -0.064815
1375
siesta: 73 0.057511 -0.071528 -0.081657
1376
siesta: 74 0.012810 0.003713 0.036750
1377
siesta: 75 -0.071528 0.057511 -0.081657
1378
siesta: 76 0.064897 0.064897 -0.083587
1379
siesta: 77 -0.007935 -0.007935 -0.033408
1380
siesta: 78 0.005227 0.000085 -0.020459
1381
siesta: 79 0.003078 0.001335 0.011569
1382
siesta: 80 0.000085 0.005227 -0.020459
1383
siesta: 81 0.000003 0.000003 -0.034874
1384
siesta: 82 0.001738 -0.011095 0.006513
1385
siesta: 83 0.001335 0.003078 0.011569
1386
siesta: 84 -0.011095 0.001738 0.006513
1387
siesta: 85 0.008694 0.008694 -0.051016
1388
siesta: 86 0.011301 0.011301 0.067456
1389
siesta: 87 -0.000959 -0.004202 0.091818
1390
siesta: 88 -0.012094 0.000371 0.080324
1391
siesta: 89 -0.004202 -0.000959 0.091818
1392
siesta: 90 -0.003633 -0.003633 0.095793
1393
siesta: 91 0.008053 0.004113 0.091166
1394
siesta: 92 0.000371 -0.012094 0.080324
1395
siesta: 93 0.004113 0.008053 0.091166
1396
siesta: 94 -0.004046 -0.004046 0.103596
1397
siesta: 95 -0.001754 -0.001754 -0.032301
1398
siesta: 96 -0.003048 0.003100 -0.036567
1399
siesta: 97 0.004551 0.006175 -0.049034
1400
siesta: 98 0.003100 -0.003048 -0.036567
1401
siesta: 99 -0.006195 -0.006195 -0.047461
1402
siesta: 100 0.003286 -0.011312 -0.057638
1403
siesta: 101 0.006175 0.004551 -0.049034
1404
siesta: 102 -0.011312 0.003286 -0.057638
1405
siesta: 103 0.005254 0.005254 -0.035842
1406
siesta: 104 0.006107 0.006107 0.021534
1407
siesta: 105 0.000666 -0.001460 0.029960
1408
siesta: 106 -0.006207 0.000664 0.030373
1409
siesta: 107 -0.001460 0.000666 0.029960
1410
siesta: 108 -0.010856 -0.010856 0.008528
1411
siesta: 109 0.011730 0.000675 0.023803
1412
siesta: 110 0.000664 -0.006207 0.030373
1413
siesta: 111 0.000675 0.011730 0.023803
1414
siesta: 112 -0.000645 -0.000645 0.005133
1666
1415
siesta: ----------------------------------------
1667
siesta: Tot -0.006172 -0.006172 0.215483
1416
siesta: Tot -0.001245 -0.001245 0.216038
1668
1417
1669
1418
siesta: Stress tensor (static) (eV/Ang**3):
1670
siesta: -0.086203 0.000701 0.000382
1671
siesta: 0.000701 -0.086203 0.000382
1672
siesta: 0.000379 0.000379 -0.086391
1419
siesta: -0.083974 0.000700 0.000381
1420
siesta: 0.000700 -0.083974 0.000381
1421
siesta: 0.000378 0.000378 -0.085657
1673
1422
1674
1423
siesta: Cell volume = 2441.783730 Ang**3
1675
1424
1676
1425
siesta: Pressure (static):
1677
1426
siesta: Solid Molecule Units
1678
siesta: 0.00093954 0.00109143 Ry/Bohr**3
1679
siesta: 0.08626577 0.10021172 eV/Ang**3
1680
siesta: 138.21449379 160.55861800 kBar
1681
(Free)E+ p_basis*V_orbitals = -160450.216961
1682
(Free)Eharris+ p_basis*V_orbitals = -160450.216868
1683
ts-Vha: -0.87887E-01 eV
1427
siesta: 0.00092070 0.00107279 Ry/Bohr**3
1428
siesta: 0.08453526 0.09849983 eV/Ang**3
1429
siesta: 135.44187447 157.81583982 kBar
1430
(Free)E+ p_basis*V_orbitals = -160448.937225
1431
(Free)Eharris+ p_basis*V_orbitals = -160448.937234
1432
ts-Vha: -0.72566E-01 eV
1684
1433
1685
dhscf: Vacuum level (max, mean) = 1.561235 1.429181 eV
1686
>> End of run: 2-JUL-2017 22:52:34
1434
dhscf: Vacuum level (max, mean) = 1.534990 1.406480 eV
1435
>> End of run: 5-NOV-2018 14:02:57
1687
1436
Job completed
Loggerhead is a web-based interface for Breezy
Version: 2.0.1