1
TBtrans Version: trunk-507---ts-scf-681
2
Architecture : x86_64-linux-gcc
3
Compiler flags: mpif90 -m64 -fPIC -O3 -ftree-vectorize -fexpensive-optimizations -funroll-loops -fprefetch-loop-arrays -fgraphite -fipa-icf -fipa-pure-const -march=native -fschedule-fusion -fselective-scheduling -fipa-sra -fipa-cp -Warray-temporaries -fcheck=array-temps -fno-second-underscore -I/opt/zlib/1.2.8/gnu-6.1.0/include -I/opt/hdf5/1.8.16/gnu-6.1.0/include -I/opt/pnetcdf/1.7.0/gnu-6.1.0/include -I/opt/netcdf/4.4.0/gnu-6.1.0/include -I/opt/openmpi/1.10.2/gnu-6.1.0/include -I/opt/mumps/5.0.1/gnu-6.1.0/include
4
PP flags : -DSIESTA__FLOOK -DSIESTA__METIS -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DGRID_DP -DMPI_TIMING -DTRANSIESTA_TIMING -DTBTRANS_TIMING -DSIESTA__MUMPS -DNCDF_PARALLEL -DNCDF -DNCDF_4 -DSCALAPACK_DEBUG -DTBTRANS
5
Libraries : -lzmumps -lmumps_common -lpord -lparmetis -lmetis -L/opt/scalapack/204/gnu-6.1.0/lib -Wl,-rpath=/opt/scalapack/204/gnu-6.1.0/lib -lscalapack -L/opt/openblas/0.2.17/gnu-6.1.0/lib -Wl,-rpath=/opt/openblas/0.2.17/gnu-6.1.0/lib -lopenblas -L/home/nicpa/phd/esl/flook -lflookall -ldl -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz
1
TBtrans Version: siesta-4.1-1028
2
Architecture : x86_64-linux-n-62-18-18
3
Compiler flags: mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto
4
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 -DTBTRANS
5
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
9
9
NetCDF-4 MPI-IO support
10
10
METIS ordering support
12
* Running on 2 nodes in parallel
13
>> Start of run: 1-JUN-2016 22:04:40
12
* Running on 8 nodes in parallel
13
>> Start of run: 5-NOV-2018 12:49:07
15
15
************************
16
16
* WELCOME TO TBtrans *
17
17
************************
19
reinit: Reading from standard input
20
************************** Dump of input data file ****************************
21
SolutionMethod Transiesta
22
SystemName Au 100 with gold chain
24
==================================================
25
==================================================
29
%block ChemicalSpeciesLabel
31
%endblock ChemicalSpeciesLabel
33
PAO.EnergyShift 0.005 Ry
36
==================================================
37
==================================================
39
%block kgrid_Monkhorst_Pack
43
%endblock kgrid_Monkhorst_Pack
44
==================================================
45
==================================================
48
LatticeConstant 1.0 Ang
50
8.651160000 0.000000000 0.000000000
51
0.000000000 8.651160000 0.000000000
52
0.000000000 0.000000000 32.625600000
53
%endblock LatticeVectors
54
AtomicCoordinatesFormat Ang
55
%block AtomicCoordinatesAndAtomicSpecies
56
0.000000000 0.000000000 0.000000000 1 # 1. layer
57
2.883720000 0.000000000 0.000000000 1
58
5.767440000 0.000000000 0.000000000 1
59
0.000000000 2.883720000 0.000000000 1
60
2.883720000 2.883720000 0.000000000 1
61
5.767440000 2.883720000 0.000000000 1
62
0.000000000 5.767440000 0.000000000 1
63
2.883720000 5.767440000 0.000000000 1
64
5.767440000 5.767440000 0.000000000 1
65
1.441860000 1.441860000 2.039100000 1 # 2. layer
66
4.325580000 1.441860000 2.039100000 1
67
7.209300000 1.441860000 2.039100000 1
68
1.441860000 4.325580000 2.039100000 1
69
4.325580000 4.325580000 2.039100000 1
70
7.209300000 4.325580000 2.039100000 1
71
1.441860000 7.209300000 2.039100000 1
72
4.325580000 7.209300000 2.039100000 1
73
7.209300000 7.209300000 2.039100000 1
74
0.000000000 0.000000000 4.078200000 1 # 3. layer
75
2.883720000 0.000000000 4.078200000 1
76
5.767440000 0.000000000 4.078200000 1
77
0.000000000 2.883720000 4.078200000 1
78
2.883720000 2.883720000 4.078200000 1
79
5.767440000 2.883720000 4.078200000 1
80
0.000000000 5.767440000 4.078200000 1
81
2.883720000 5.767440000 4.078200000 1
82
5.767440000 5.767440000 4.078200000 1
83
1.441860000 1.441860000 6.117300000 1 # 4. layer
84
4.325580000 1.441860000 6.117300000 1
85
7.209300000 1.441860000 6.117300000 1
86
1.441860000 4.325580000 6.117300000 1
87
4.325580000 4.325580000 6.117300000 1
88
7.209300000 4.325580000 6.117300000 1
89
1.441860000 7.209300000 6.117300000 1
90
4.325580000 7.209300000 6.117300000 1
91
7.209300000 7.209300000 6.117300000 1
92
0.000000000 0.000000000 8.156400000 1 # 5. layer
93
2.883720000 0.000000000 8.156400000 1
94
5.767440000 0.000000000 8.156400000 1
95
0.000000000 2.883720000 8.156400000 1
96
2.883720000 2.883720000 8.156400000 1
97
5.767440000 2.883720000 8.156400000 1
98
0.000000000 5.767440000 8.156400000 1
99
2.883720000 5.767440000 8.156400000 1
100
5.767440000 5.767440000 8.156400000 1
101
1.441860000 1.441860000 10.195500000 1 # 6. layer
102
4.325580000 1.441860000 10.195500000 1
103
7.209300000 1.441860000 10.195500000 1
104
1.441860000 4.325580000 10.195500000 1
105
4.325580000 4.325580000 10.195500000 1
106
7.209300000 4.325580000 10.195500000 1
107
1.441860000 7.209300000 10.195500000 1
108
4.325580000 7.209300000 10.195500000 1
109
7.209300000 7.209300000 10.195500000 1
110
0.000000000 0.000000000 12.234600000 1 # 7. layer
111
1.441860000 1.441860000 14.273700000 1 # 8. layer
112
0.000000000 0.000000000 16.312800000 1 # 9. layer
113
1.441860000 1.441860000 18.351900000 1 # 10. layer
114
0.000000000 0.000000000 20.391000000 1 # 11. layer
115
2.883720000 0.000000000 20.391000000 1
116
5.767440000 0.000000000 20.391000000 1
117
0.000000000 2.883720000 20.391000000 1
118
2.883720000 2.883720000 20.391000000 1
119
5.767440000 2.883720000 20.391000000 1
120
0.000000000 5.767440000 20.391000000 1
121
2.883720000 5.767440000 20.391000000 1
122
5.767440000 5.767440000 20.391000000 1
123
1.441860000 1.441860000 22.430100000 1 # 12. layer
124
4.325580000 1.441860000 22.430100000 1
125
7.209300000 1.441860000 22.430100000 1
126
1.441860000 4.325580000 22.430100000 1
127
4.325580000 4.325580000 22.430100000 1
128
7.209300000 4.325580000 22.430100000 1
129
1.441860000 7.209300000 22.430100000 1
130
4.325580000 7.209300000 22.430100000 1
131
7.209300000 7.209300000 22.430100000 1
132
0.000000000 0.000000000 24.469200000 1 # 13. layer
133
2.883720000 0.000000000 24.469200000 1
134
5.767440000 0.000000000 24.469200000 1
135
0.000000000 2.883720000 24.469200000 1
136
2.883720000 2.883720000 24.469200000 1
137
5.767440000 2.883720000 24.469200000 1
138
0.000000000 5.767440000 24.469200000 1
139
2.883720000 5.767440000 24.469200000 1
140
5.767440000 5.767440000 24.469200000 1
141
1.441860000 1.441860000 26.508300000 1 # 14. layer
142
4.325580000 1.441860000 26.508300000 1
143
7.209300000 1.441860000 26.508300000 1
144
1.441860000 4.325580000 26.508300000 1
145
4.325580000 4.325580000 26.508300000 1
146
7.209300000 4.325580000 26.508300000 1
147
1.441860000 7.209300000 26.508300000 1
148
4.325580000 7.209300000 26.508300000 1
149
7.209300000 7.209300000 26.508300000 1
150
0.000000000 0.000000000 28.547400000 1 # 15. layer
151
2.883720000 0.000000000 28.547400000 1
152
5.767440000 0.000000000 28.547400000 1
153
0.000000000 2.883720000 28.547400000 1
154
2.883720000 2.883720000 28.547400000 1
155
5.767440000 2.883720000 28.547400000 1
156
0.000000000 5.767440000 28.547400000 1
157
2.883720000 5.767440000 28.547400000 1
158
5.767440000 5.767440000 28.547400000 1
159
1.441860000 1.441860000 30.586500000 1 # 16. layer
160
4.325580000 1.441860000 30.586500000 1
161
7.209300000 1.441860000 30.586500000 1
162
1.441860000 4.325580000 30.586500000 1
163
4.325580000 4.325580000 30.586500000 1
164
7.209300000 4.325580000 30.586500000 1
165
1.441860000 7.209300000 30.586500000 1
166
4.325580000 7.209300000 30.586500000 1
167
7.209300000 7.209300000 30.586500000 1
168
%endblock AtomicCoordinatesAndAtomicSpecies
169
==================================================
170
==================================================
173
MaxSCFIterations 300 # Maximum number of SCF iter
174
DM.MixingWeight 0.05 # New DM amount for next SCF cycle
175
DM.Tolerance 1.d-4 # Tolerance in maximum difference
176
DM.UseSaveDM true # to use continuation files
179
==================================================
180
==================================================
186
==================================================
187
==================================================
194
SaveElectrostaticPotential True
195
SaveTotalPotential no
198
WriteMDhistory .false.
200
==================================================
201
==================================================
209
TS.biasContour.NumPoints 20
210
# Transiesta: electrode definition:
212
TS.HSFileLeft ./elec_au_100.TSHS
215
TS.NumUsedAtomsLeft 36
218
TS.HSFileRight ./elec_au_100.TSHS
219
TS.ReplicateA1Right 1
220
TS.ReplicateA2Right 1
221
TS.NumUsedAtomsRight 36
222
TS.BufferAtomsRight 0
225
TS.UseBulkInElectrodes T
226
TS.Voltage 0.25000 eV
230
%endblock TS.ChemPots
231
%block TS.ChemPot.Left
238
%endblock TS.ChemPot.Left
239
%block TS.ChemPot.Right
246
%endblock TS.ChemPot.Right
248
TS.Elecs.DM.Update none
249
TS.Elecs.GF.ReUse false
255
TSHS ./elec_au_100.TSHS
260
%endblock TS.Elec.Left
262
TSHS ./elec_au_100.TSHS
267
%endblock TS.Elec.Right
268
TS.Contours.Eq.Pole.N 6
269
%block TS.Contour.c-Left
271
from -3.00000 Ry + V/2 to -10. kT + V/2
274
%endblock TS.Contour.c-Left
275
%block TS.Contour.t-Left
280
%endblock TS.Contour.t-Left
281
%block TS.Contour.c-Right
283
from -3.00000 Ry - V/2 to -10. kT - V/2
286
%endblock TS.Contour.c-Right
287
%block TS.Contour.t-Right
292
%endblock TS.Contour.t-Right
293
TS.Contours.nEq.Eta 0.0000010000 Ry
294
%block TS.Contours.Bias.Window
296
%endblock TS.Contours.Bias.Window
297
%block TS.Contour.Bias.Window.neq
302
%endblock TS.Contour.Bias.Window.neq
303
%block TS.Contours.Bias.Tail
305
%endblock TS.Contours.Bias.tail
306
%block TS.Contour.Bias.Tail.neq-tail
311
%endblock TS.Contour.Bias.Tail.neq-tail
312
************************** End of input data file *****************************
19
reinit: Reading from au_100.fdf
314
21
reinit: -----------------------------------------------------------------------
315
22
reinit: System Name: Au 100 with gold chain
316
23
reinit: -----------------------------------------------------------------------
317
24
reinit: System Label: au_100
318
25
reinit: -----------------------------------------------------------------------
319
redata: Non-Collinear-spin run = F
320
redata: SpinPolarized (Up/Down) run = F
321
redata: Number of spin components = 1
323
27
k-point displ. along 1 input, could be: 0.00 0.50
324
28
k-point displ. along 2 input, could be: 0.00 0.50
339
44
tbt: Saving DOS from Green function = F
340
45
tbt: Saving DOS from spectral functions = F
341
46
tbt: Saving bond currents (orb-orb) = F
47
tbt: Saving DM from Green function = F
48
tbt: Saving DM from spectral functions = F
49
tbt: Saving COOP from Green function = F
50
tbt: Saving COOP from spectral functions = F
51
tbt: Saving COHP from Green function = F
52
tbt: Saving COHP from spectral functions = F
342
53
tbt: Calc. # transmission eigenvalues = 0
343
54
tbt: Calc. T between all electrodes = F
344
55
tbt: Calc. total T out of electrodes = F
345
tbt: Single spin Hamiltonian
56
tbt: Non-polarized Hamiltonian
346
57
tbt: BTD creation algorithm = speed
347
58
tbt: BTD spectral function algorithm = propagation
348
59
tbt: Divide and conquer diagonalization = F
349
60
tbt: Assume LAPACK <i|S|j> = delta_ij = F
350
tbt: Saving down-folded self-energies = F
351
tbt: No delta-Hamiltonian
61
tbt: Saving downfolded self-energies = F
62
tbt: No delta Hamiltonian
63
tbt: No delta self-energy
352
64
tbt: Data files stored in current folder
353
65
tbt: No compression of TBT.nc files
66
tbt: Default NetCDF precision = single
354
67
tbt: Use parallel MPI-IO for NetCDF file = F
355
68
tbt: >> Electrodes <<
357
70
tbt: Electrode cell pivoting: E1, E2, E3 = A1, A2, A3
71
tbt: In-core self-energy calculation
359
72
tbt: Electrode TSHS file = ./elec_au_100.TSHS
360
73
tbt: # atoms used in electrode = 36
361
tbt: Electrode Bloch expansion [E1 x E2 x E3] = 1 x 1 x 1
74
tbt: Electrode Bloch unity [E1 x E2 x E3] = 1 x 1 x 1
362
75
tbt: Position in geometry = 1 -- 36
363
76
tbt: Semi-infinite direction for electrode = negative wrt. E3
364
77
tbt: Chemical shift = 0.125000 eV
365
78
tbt: Electronic temperature = 299.986869 K
366
tbt: Bulk values in electrode = T
79
tbt: Gamma-only electrode = F
80
tbt: Bulk H, S in electrode region = T
367
81
tbt: Hamiltonian E-C Ef fractional shift = 0.0000
368
82
tbt: Electrode self-energy imaginary Eta = 0.1000E-03 eV
83
tbt: Electrode self-energy accuracy = 0.1000E-13 eV
369
84
tbt: Electrode inter-layer distance (semi-inf) = 2.0391 Ang
371
86
tbt: Electrode cell pivoting: E1, E2, E3 = A1, A2, A3
87
tbt: In-core self-energy calculation
373
88
tbt: Electrode TSHS file = ./elec_au_100.TSHS
374
89
tbt: # atoms used in electrode = 36
375
tbt: Electrode Bloch expansion [E1 x E2 x E3] = 1 x 1 x 1
90
tbt: Electrode Bloch unity [E1 x E2 x E3] = 1 x 1 x 1
376
91
tbt: Position in geometry = 77 -- 112
377
92
tbt: Semi-infinite direction for electrode = positive wrt. E3
378
93
tbt: Chemical shift = -0.125000 eV
379
94
tbt: Electronic temperature = 299.986869 K
380
tbt: Bulk values in electrode = T
95
tbt: Gamma-only electrode = F
96
tbt: Bulk H, S in electrode region = T
381
97
tbt: Hamiltonian E-C Ef fractional shift = 0.0000
382
98
tbt: Electrode self-energy imaginary Eta = 0.1000E-03 eV
99
tbt: Electrode self-energy accuracy = 0.1000E-13 eV
383
100
tbt: Electrode inter-layer distance (semi-inf) = 2.0391 Ang
384
101
ts: >> TBtrans contour <<
385
102
ts: Device Green function imaginary Eta = 0.000 eV
418
134
<sparsity:./elec_au_100.TSHS
419
135
nrows_g=324 nrows=324 sparsity=4.3584 nnzs=457524, refcount: 3>
136
<sparsity:(TM [--,--, 0] of: ./elec_au_100.TSHS)
137
nrows_g=324 nrows=324 sparsity=2.6214 nnzs=275184, refcount: 3>
138
<sparsity:(TM [--,--,-1] of: ./elec_au_100.TSHS)
139
nrows_g=324 nrows=324 sparsity=.8685 nnzs=91170, refcount: 3>
420
140
Left principal cell is perfect!
142
<sparsity:./elec_au_100.TSHS
143
nrows_g=324 nrows=324 sparsity=4.3584 nnzs=457524, refcount: 3>
421
144
<sparsity:(TM [--,--, 0] of: ./elec_au_100.TSHS)
422
145
nrows_g=324 nrows=324 sparsity=2.6214 nnzs=275184, refcount: 3>
423
<sparsity:(TM [--,--,-1] of: ./elec_au_100.TSHS)
146
<sparsity:(TM [--,--, 1] of: ./elec_au_100.TSHS)
424
147
nrows_g=324 nrows=324 sparsity=.8685 nnzs=91170, refcount: 3>
426
<sparsity:./elec_au_100.TSHS
427
nrows_g=324 nrows=324 sparsity=4.3584 nnzs=457524, refcount: 3>
428
148
Right principal cell is perfect!
429
<sparsity:(TM [--,--, 0] of: ./elec_au_100.TSHS)
430
nrows_g=324 nrows=324 sparsity=2.6214 nnzs=275184, refcount: 3>
431
<sparsity:(TM [--,--, 1] of: ./elec_au_100.TSHS)
432
nrows_g=324 nrows=324 sparsity=.8685 nnzs=91170, refcount: 3>
435
tbtrans: Analyzing electrode sparsity pattern to create optimal tri-diagonal blocks...
436
tbtrans: Analyzing device sparsity pattern to create optimal tri-diagonal blocks...
437
tbtrans: BTD pivoting scheme in device: atom+Left
438
tbtrans: Done analyzing sparsity pattern...
440
tbtrans: Reducing sparsity pattern...
442
tbtrans: # of device region orbitals: 360
151
tbt: Analyzing electrode sparsity pattern and electrode pivot-tables
152
tbt: BTD pivoting scheme for electrode (Left): atom+Left
154
tbt: Analyzing device sparsity pattern and pivot-table
155
tbt: BTD pivoting scheme in device: atom+Left
156
tbt: Done analyzing electrode and device sparsity pattern and pivot-tables
158
tbt: Reducing matrix (H, S) sparsity patterns by: 182340
160
tbt: # of device region orbitals: 360
443
161
Region (40): [A]-device
446
tbtrans: # of Left scattering orbitals: 180
447
tbtrans: # of Left down-folding orbitals: 504
164
tbt: # of Left electrode orbitals: 180
165
tbt: # of Left down-folding orbitals: 504
448
166
Region (36): [A]-Left folding region
450
168
Region (20): [A]-Left folding in D
453
tbtrans: # of Right scattering orbitals: 180
454
tbtrans: # of Right down-folding orbitals: 504
171
tbt: # of Right electrode orbitals: 180
172
tbt: # of Right down-folding orbitals: 504
455
173
Region (36): [A]-Right folding region
457
175
Region (20): [A]-Right folding in D
460
tbtrans: Creating electrode tri-diagonal matrix blocks
461
tbtrans: Creating device tri-diagonal matrix blocks
462
Region (2): [TRI] device region
464
tbtrans: Matrix elements in BTD: 129600
178
tbt: Creating electrode tri-diagonal matrix blocks
179
tbt: Creating device tri-diagonal matrix blocks
180
Region (3): [TRI] device region
182
tbt: Matrix elements in BTD: 115470
466
tbtrans: Electrodes tri-diagonal matrices
184
tbt: Electrodes tri-diagonal matrices
467
185
Region (2): [TRI] Left
469
187
Region (2): [TRI] Right
472
tbtrans: Electrode memory: 14.384 MB
473
tbtrans: Sparse Hamiltonian and overlap memory: 14.666 MB
474
tbtrans: Sum of electrode and sparse memory: 29.050 MB
476
tbtrans: Initializing data file: au_100.TBT.nc
477
tbtrans: LHS Green function size / memory: 1259712 / 19.22 MB
478
tbtrans: RHS Green function size / memory: 209952 / 3.20 MB
479
tbt: Initial ETA in 4941.016 s
480
tbt: Calculated 5.000 %, ETA in 5670.208 s
481
tbt: Calculated 10.000 %, ETA in 5456.988 s
482
tbt: Calculated 15.000 %, ETA in 5191.913 s
483
tbt: Calculated 20.000 %, ETA in 4912.000 s
484
tbt: Calculated 25.000 %, ETA in 4624.092 s
485
tbt: Calculated 30.000 %, ETA in 4304.365 s
486
tbt: Calculated 35.000 %, ETA in 4019.904 s
487
tbt: Calculated 40.000 %, ETA in 3695.592 s
488
tbt: Calculated 45.000 %, ETA in 3371.138 s
489
tbt: Calculated 50.000 %, ETA in 3049.212 s
490
tbt: Calculated 55.000 %, ETA in 2729.317 s
491
tbt: Calculated 60.000 %, ETA in 2417.555 s
492
tbt: Calculated 65.000 %, ETA in 2108.432 s
493
tbt: Calculated 70.000 %, ETA in 1802.770 s
494
tbt: Calculated 75.000 %, ETA in 1498.808 s
495
tbt: Calculated 80.000 %, ETA in 1192.722 s
496
tbt: Calculated 85.000 %, ETA in 890.328 s
497
tbt: Calculated 90.000 %, ETA in 592.504 s
498
tbt: Calculated 95.000 %, ETA in 295.905 s
499
tbt: Completed in 5912.064 s
190
tbt: Electrode memory: 17.179 MB
191
tbt: Sparse H, S and auxiliary matrices memory: 27.451 MB
192
tbt: Sum of electrode and sparse memory: 44.630 MB
194
tbt: Initializing data file: au_100.TBT.nc
195
tbt: Estimated file size of au_100.TBT.nc: 19.051 KB
197
tbt: LHS Green function padding / memory: 1144242 / 19.222 MB
198
tbt: RHS Green function padding / memory: 94482 / 3.204 MB
199
tbt: Initial ETA in 1593.151 s
200
tbt: Calculated 5.000 %, ETA in 1511.049 s
201
tbt: Calculated 10.000 %, ETA in 1431.556 s
202
tbt: Calculated 15.000 %, ETA in 1351.787 s
203
tbt: Calculated 20.000 %, ETA in 1272.279 s
204
tbt: Calculated 25.000 %, ETA in 1192.790 s
205
tbt: Calculated 30.000 %, ETA in 1111.671 s
206
tbt: Calculated 35.000 %, ETA in 1032.368 s
207
tbt: Calculated 40.000 %, ETA in 953.056 s
208
tbt: Calculated 45.000 %, ETA in 873.822 s
209
tbt: Calculated 50.000 %, ETA in 794.879 s
210
tbt: Calculated 55.000 %, ETA in 714.932 s
211
tbt: Calculated 60.000 %, ETA in 635.597 s
212
tbt: Calculated 65.000 %, ETA in 556.240 s
213
tbt: Calculated 70.000 %, ETA in 476.862 s
214
tbt: Calculated 75.000 %, ETA in 397.484 s
215
tbt: Calculated 80.000 %, ETA in 317.900 s
216
tbt: Calculated 85.000 %, ETA in 241.371 s
217
tbt: Calculated 90.000 %, ETA in 161.037 s
218
tbt: Calculated 95.000 %, ETA in 80.473 s
219
tbt: Completed in 1608.611 s
501
221
Currents (ensure entire Fermi function window):
502
Left -> Right, V [V] / I [A]: 0.250000 V / 0.770318E-05 A
503
Left -> Right, V [V] / P [W]: 0.250000 V / -.933495E-06 W
505
>> End of run: 1-JUN-2016 23:43:16
222
Left -> Right, V [V] / I [A]: 0.250000 V / 0.770030E-05 A
223
Left -> Right, V [V] / P [W]: 0.250000 V / -.933015E-06 W
226
Section Calls Walltime %
227
global_section 1 1615.022 100.00
228
tbtrans 1 1615.022 100.00
229
init-region+sp 1 0.194 0.01
230
pivot-elec 1 0.017 0.00
232
pivot-device 1 0.011 0.00
234
tri-init 1 0.158 0.01
235
tri-init-elec 1 0.005 0.00
236
TS-rgn2tri 1 0.001 0.00
237
TS-rgn2tri 1 0.001 0.00
239
read-GS 200 1577.375 97.67
240
SE-dwn 200 18.047 1.12
241
ts_expand 400 0.140 0.01
242
Gf-prep 200 8.270 0.51
243
V_TM_Pinv 200 7.278 0.45
244
analysis 200 7.854 0.49
245
cdf2ascii 1 0.028 0.00
246
>> End of run: 5-NOV-2018 13:16:02