10
10
METIS ordering support
12
12
* Running on 8 nodes in parallel
13
>> Start of run: 2-JUL-2017 22:52:35
13
>> Start of run: 5-NOV-2018 14:02:58
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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
==================================================
206
%endblock TS.ChemPots
207
%block TS.ChemPot.Left
214
%endblock TS.ChemPot.Left
215
%block TS.ChemPot.Right
222
%endblock TS.ChemPot.Right
224
TS.Elecs.DM.Update none
225
TS.Elecs.GF.ReUse false
231
TSHS ./elec_au_100.TSHS
238
%endblock TS.Elec.Left
240
TSHS ./elec_au_100.TSHS
247
%endblock TS.Elec.Right
248
TS.Contours.Eq.Pole 2.5 eV
249
%block TS.Contour.c-Left
251
from -40.00000 eV + V/2 to -10. kT + V/2
254
%endblock TS.Contour.c-Left
255
%block TS.Contour.t-Left
260
%endblock TS.Contour.t-Left
261
%block TS.Contour.c-Right
263
from -40.00000 eV - V/2 to -10. kT - V/2
266
%endblock TS.Contour.c-Right
267
%block TS.Contour.t-Right
272
%endblock TS.Contour.t-Right
273
TS.Contours.nEq.Eta 0.0001 eV
274
%block TS.Contours.nEq
276
%endblock TS.Contours.nEq
277
%block TS.Contour.nEq.neq
279
from -|V|/2 - 5 kT to |V|/2 + 5 kT
282
%endblock TS.Contour.nEq.neq
283
************************** End of input data file *****************************
19
reinit: Reading from au_100.fdf
285
21
reinit: -----------------------------------------------------------------------
286
22
reinit: System Name: Au 100 with gold chain
324
68
tbt: >> Electrodes <<
326
70
tbt: Electrode cell pivoting: E1, E2, E3 = A1, A2, A3
71
tbt: In-core self-energy calculation
328
72
tbt: Electrode TSHS file = ./elec_au_100.TSHS
329
73
tbt: # atoms used in electrode = 4
330
tbt: Electrode Bloch expansion [E1 x E2 x E3] = 3 x 3 x 1
74
tbt: Electrode Bloch repeating [E1 x E2 x E3] = 3 x 3 x 1
331
75
tbt: Position in geometry = 1 -- 36
332
76
tbt: Semi-infinite direction for electrode = negative wrt. E3
333
77
tbt: Chemical shift = 0.125000 eV
334
78
tbt: Electronic temperature = 299.986869 K
335
tbt: Bulk values in electrode = T
79
tbt: Gamma-only electrode = F
80
tbt: Bulk H, S in electrode region = T
336
81
tbt: Hamiltonian E-C Ef fractional shift = 0.0000
337
82
tbt: Electrode self-energy imaginary Eta = 0.1000E-03 eV
338
83
tbt: Electrode self-energy accuracy = 0.1000E-13 eV
339
84
tbt: Electrode inter-layer distance (semi-inf) = 2.0391 Ang
341
86
tbt: Electrode cell pivoting: E1, E2, E3 = A1, A2, A3
87
tbt: In-core self-energy calculation
343
88
tbt: Electrode TSHS file = ./elec_au_100.TSHS
344
89
tbt: # atoms used in electrode = 4
345
tbt: Electrode Bloch expansion [E1 x E2 x E3] = 3 x 3 x 1
90
tbt: Electrode Bloch repeating [E1 x E2 x E3] = 3 x 3 x 1
346
91
tbt: Position in geometry = 77 -- 112
347
92
tbt: Semi-infinite direction for electrode = positive wrt. E3
348
93
tbt: Chemical shift = -0.125000 eV
349
94
tbt: Electronic temperature = 299.986869 K
350
tbt: Bulk values in electrode = T
95
tbt: Gamma-only electrode = F
96
tbt: Bulk H, S in electrode region = T
351
97
tbt: Hamiltonian E-C Ef fractional shift = 0.0000
352
98
tbt: Electrode self-energy imaginary Eta = 0.1000E-03 eV
353
99
tbt: Electrode self-energy accuracy = 0.1000E-13 eV
403
148
Right principal cell is perfect!
406
tbtrans: Analyzing electrode sparsity pattern to create optimal tri-diagonal blocks
407
tbtrans: BTD pivoting scheme for electrode (Left): atom+Left
409
tbtrans: Analyzing device sparsity pattern to create optimal tri-diagonal blocks
410
tbtrans: BTD pivoting scheme in device: atom+Left
411
tbtrans: Done analyzing sparsity pattern
413
tbtrans: Reducing matrix (H, S) sparsity patterns by: 182340
415
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
416
161
Region (40): [A]-device
419
tbtrans: # of Left scattering orbitals: 180
420
tbtrans: # of Left down-folding orbitals: 504
164
tbt: # of Left electrode orbitals: 180
165
tbt: # of Left down-folding orbitals: 504
421
166
Region (36): [A]-Left folding region
423
168
Region (20): [A]-Left folding in D
426
tbtrans: # of Right scattering orbitals: 180
427
tbtrans: # of Right down-folding orbitals: 504
171
tbt: # of Right electrode orbitals: 180
172
tbt: # of Right down-folding orbitals: 504
428
173
Region (36): [A]-Right folding region
430
175
Region (20): [A]-Right folding in D
433
tbtrans: Creating electrode tri-diagonal matrix blocks
434
tbtrans: Creating device tri-diagonal matrix blocks
435
Region (2): [TRI] device region
437
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
439
tbtrans: Electrodes tri-diagonal matrices
184
tbt: Electrodes tri-diagonal matrices
440
185
Region (2): [TRI] Left
442
187
Region (2): [TRI] Right
445
tbtrans: Electrode memory: 2.241 MB
446
tbtrans: Sparse Hamiltonian and overlap memory: 14.666 MB
447
tbtrans: Sum of electrode and sparse memory: 16.907 MB
449
tbtrans: Initializing data file: au_100.TBT.nc
450
tbtrans: LHS Green function size / memory: 358992 / 5.48 MB
451
tbtrans: RHS Green function size / memory: 209952 / 3.20 MB
452
tbt: Initial ETA in 83.766 s
453
tbt: Calculated 5.000 %, ETA in 65.160 s
454
tbt: Calculated 10.000 %, ETA in 60.921 s
455
tbt: Calculated 15.000 %, ETA in 57.310 s
456
tbt: Calculated 20.000 %, ETA in 53.800 s
457
tbt: Calculated 25.000 %, ETA in 50.326 s
458
tbt: Calculated 30.000 %, ETA in 46.181 s
459
tbt: Calculated 35.000 %, ETA in 42.466 s
460
tbt: Calculated 40.000 %, ETA in 38.858 s
461
tbt: Calculated 45.000 %, ETA in 35.606 s
462
tbt: Calculated 50.000 %, ETA in 32.456 s
463
tbt: Calculated 55.000 %, ETA in 29.026 s
464
tbt: Calculated 60.000 %, ETA in 25.701 s
465
tbt: Calculated 65.000 %, ETA in 22.396 s
466
tbt: Calculated 70.000 %, ETA in 19.210 s
467
tbt: Calculated 75.000 %, ETA in 16.049 s
468
tbt: Calculated 80.000 %, ETA in 12.733 s
469
tbt: Calculated 85.000 %, ETA in 9.476 s
470
tbt: Calculated 90.000 %, ETA in 6.311 s
471
tbt: Calculated 95.000 %, ETA in 3.159 s
472
tbt: Completed in 63.006 s
190
tbt: Electrode memory: 2.551 MB
191
tbt: Sparse H, S and auxiliary matrices memory: 27.451 MB
192
tbt: Sum of electrode and sparse memory: 30.003 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: 243522 / 5.478 MB
198
tbt: RHS Green function padding / memory: 94482 / 3.204 MB
199
tbt: Initial ETA in 79.787 s
200
tbt: Calculated 5.000 %, ETA in 65.958 s
201
tbt: Calculated 10.000 %, ETA in 61.947 s
202
tbt: Calculated 15.000 %, ETA in 58.290 s
203
tbt: Calculated 20.000 %, ETA in 54.700 s
204
tbt: Calculated 25.000 %, ETA in 51.142 s
205
tbt: Calculated 30.000 %, ETA in 46.961 s
206
tbt: Calculated 35.000 %, ETA in 43.172 s
207
tbt: Calculated 40.000 %, ETA in 39.499 s
208
tbt: Calculated 45.000 %, ETA in 36.202 s
209
tbt: Calculated 50.000 %, ETA in 32.986 s
210
tbt: Calculated 55.000 %, ETA in 29.510 s
211
tbt: Calculated 60.000 %, ETA in 26.133 s
212
tbt: Calculated 65.000 %, ETA in 22.774 s
213
tbt: Calculated 70.000 %, ETA in 19.533 s
214
tbt: Calculated 75.000 %, ETA in 16.315 s
215
tbt: Calculated 80.000 %, ETA in 12.949 s
216
tbt: Calculated 85.000 %, ETA in 9.637 s
217
tbt: Calculated 90.000 %, ETA in 6.419 s
218
tbt: Calculated 95.000 %, ETA in 3.214 s
219
tbt: Completed in 64.152 s
474
221
Currents (ensure entire Fermi function window):
475
Left -> Right, V [V] / I [A]: 0.250000 V / 0.769855E-05 A
476
Left -> Right, V [V] / P [W]: 0.250000 V / -.933438E-06 W
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
479
226
Section Calls Walltime %
480
global_section 1 65.484 100.00
481
tbtrans 1 65.484 100.00
482
tri-init 1 0.101 0.15
483
tri-init-elec 1 0.028 0.04
484
TS-rgn2tri 1 0.004 0.01
485
TS-rgn2tri 1 0.029 0.04
487
read-GS 200 27.644 42.21
488
SE-dwn 200 22.996 35.12
489
ts_expand 400 5.172 7.90
490
Gf-prep 200 6.627 10.12
491
V_TM_Pinv 200 6.032 9.21
492
DOS-Gf-A-T 200 5.314 8.11
493
cdf2ascii 1 0.026 0.04
494
>> End of run: 2-JUL-2017 22:53:40
227
global_section 1 66.589 100.00
228
tbtrans 1 66.589 100.00
229
init-region+sp 1 0.197 0.30
230
pivot-elec 1 0.018 0.03
232
pivot-device 1 0.011 0.02
234
tri-init 1 0.158 0.24
235
tri-init-elec 1 0.005 0.01
236
TS-rgn2tri 1 0.001 0.00
237
TS-rgn2tri 1 0.001 0.00
239
read-GS 200 26.994 40.54
240
SE-dwn 200 22.141 33.25
241
ts_expand 400 4.273 6.42
242
Gf-prep 200 8.184 12.29
243
V_TM_Pinv 200 7.165 10.76
244
analysis 200 6.704 10.07
245
cdf2ascii 1 0.028 0.04
246
>> End of run: 5-NOV-2018 14:04:04