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- Committer: Nick Papior
- Date: 2018-06-15 20:21:25 UTC
- Revision ID: nickpapior@gmail.com-20180615202125-400x08iaa2v85250
Updated all Transiesta+TBtrans tests for 4.0
Since this 4.0 update implements new tabulated values
a lot of the tests changed values.
This commit only deals with TranSiesta+TBtrans tests.
Since this 4.0 update implements new tabulated values
a lot of the tests changed values.
This commit only deals with TranSiesta+TBtrans tests.
added
removed
Tests/Reference/TranSiesta-TBTrans/ts_au/au_111_capacitor.out
1
Siesta Version: siesta-trunk-479
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Architecture : atto-intel12-openmpi
3
Compiler flags: /share/apps/openmpi-1.6.5-intel/bin/mpif90 -w -O2 -mp
4
PP flags : -DCDF -DMPI -DTRANSIESTA -DTRANSIESTA
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Siesta Version : siesta-4.0--578
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Architecture : x86_64-linux-n-62-25-35
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Compiler version: GNU Fortran (GCC) 7.3.0
4
Compiler flags : mpif90 -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizationns -funroll-loops -fprefetch-loop-arrays -fno-second-underscore
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/XeonE5-2660v3/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/XeonE5-2660v3/libxml2/2.9.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/hwloc/1.11.9/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/openmpi/3.0.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/szip/2.1.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/hdf5-serial/1.8.18/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/netcdf-serial/4.6.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/scalapack/204/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/openblas/0.2.20/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/elpa/2017.05.003/gnu-7.3.0/include -DSIESTA__ELPA -DMPI -D1 -DFC_HAVE_ABORT -DCDF -DSIESTA__MRRR -DTRANSIESTA -DTRANSIESTA
5
6
PARALLEL version
6
7
TRANSIESTA support
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8
NetCDF support
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9
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* Running on 4 nodes in parallel
10
>> Start of run: 3-OCT-2015 0:32:17
10
* Running on 8 nodes in parallel
11
>> Start of run: 13-JUN-2018 21:36:33
11
12
12
13
***********************
13
14
* WELCOME TO SIESTA *
178
179
qyuk: 0.0000
179
180
qwid: 0.10000E-01
180
181
rcs: 0.0000
181
lambdas: 1.00000
182
lambdas: 1.0000
182
183
L=1 Nsemic=0 Cnfigmx=6
183
184
L=2 Nsemic=0 Cnfigmx=5
184
185
n=1 nzeta=1 polorb=0
189
190
qyuk: 0.0000
190
191
qwid: 0.10000E-01
191
192
rcs: 0.0000
192
lambdas: 1.00000
193
lambdas: 1.0000
193
194
-------------------------------------------------------------------------------
194
195
L=0 Nkbl=1 erefs: 0.17977+309
195
196
L=1 Nkbl=1 erefs: 0.17977+309
345
346
redata: Number of Atomic Species = 1
346
347
redata: Charge density info will appear in .RHO file
347
348
redata: Write Mulliken Pop. = Atomic and Orbital charges
348
redata: Mesh Cutoff = 350.0000 Ry
349
redata: Matel table size (NRTAB) = 1024
350
redata: Mesh Cutoff = 350.0000 Ry
349
351
redata: Net charge of the system = 0.0000 |e|
350
352
redata: Min. number of SCF Iter = 0
351
353
redata: Max. number of SCF Iter = 300
375
377
Total number of electrons: 110.000000
376
378
Total ionic charge: 110.000000
377
379
378
* ProcessorY, Blocksize: 2 23
379
380
381
* Orbital distribution balance (max,min): 23 21
380
* ProcessorY, Blocksize: 2 12
381
382
383
* Orbital distribution balance (max,min): 12 6
382
384
383
385
k-point displ. along 1 input, could be: 0.00 0.50
384
386
k-point displ. along 2 input, could be: 0.00 0.50
430
432
- TS.ComplexContour.NLine
431
433
- TS.ComplexContour.NCircle
432
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Used equilibrium # of energy points : 86
433
Optimal equilibrium # of energy points: 88 � i* 4
435
Optimal equilibrium # of energy points: 88 � i* 8
434
436
435
437
NOTICE: Non-equilibrium energy contour points are not
436
438
divisable by the number of nodes.
437
439
Better scalability is achieved by changing:
438
440
- TS.ComplexContour.NVolt
439
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Used non-equilibrium # of energy points : 15
440
Optimal non-equilibrium # of energy points: 16 � i* 4
442
Optimal non-equilibrium # of energy points: 16 � i* 8
441
443
442
444
NOTICE: Total energy contour points are not
443
445
divisable by the number of nodes.
444
446
Used # of energy points : 101
445
Optimal # of energy points: 104 � i* 4
447
Optimal # of energy points: 104 � i* 8
446
448
447
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************************ End: TS CHECKS AND WARNINGS **************************
448
450
449
451
k-point displ. along 1 input, could be: 0.00 0.50
450
452
k-point displ. along 2 input, could be: 0.00 0.50
451
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Kpoints in: 40 . Kpoints trimmed: 37
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# 1.4615550 0.8438292 26.2538025 # Right electrode
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# 1.4615550 -0.8438292 28.6405119 #
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##############################################
473
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transiesta: contour integration path:
475
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Type Re(c)[eV] Im(c)[eV] Re(weight) Im(weight)
476
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Left equilibrium:
477
resi : 0.50000 0.02707 0.000000000 -0.003979496
478
resi : 0.50000 0.08122 0.000000000 -0.003979496
479
resi : 0.50000 0.13536 0.000000000 -0.003979496
479
resi : 0.50000 0.02707 -0.000000000 -0.003979496
480
resi : 0.50000 0.08122 -0.000000000 -0.003979496
481
resi : 0.50000 0.13536 -0.000000000 -0.003979496
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fermi : 0.69107 0.16243 0.000000000 0.000000000
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fermi : 0.62325 0.16243 0.000000003 0.000000000
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fermi : 0.57467 0.16243 0.000000534 0.000000000
518
520
circle : -29.49508 0.38235 0.000812334 0.031767873
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521
circle : -29.49979 0.07273 0.000066680 0.013712003
520
522
Right equilibrium:
521
resi : -0.50000 0.02707 0.000000000 -0.003979496
522
resi : -0.50000 0.08122 0.000000000 -0.003979496
523
resi : -0.50000 0.13536 0.000000000 -0.003979496
523
resi : -0.50000 0.02707 -0.000000000 -0.003979496
524
resi : -0.50000 0.08122 -0.000000000 -0.003979496
525
resi : -0.50000 0.13536 -0.000000000 -0.003979496
524
526
fermi : -0.30893 0.16243 0.000000000 0.000000000
525
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fermi : -0.37675 0.16243 0.000000003 0.000000000
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fermi : -0.42533 0.16243 0.000000534 0.000000000
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gaussQ : 0.40230 0.00001 0.007268853 0.000000000
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gaussQ : 0.48276 0.00001 0.001844777 0.000000000
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gaussF : 0.49660 0.00001 0.001335608 0.000000000
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581
583
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Creating Green's function file for: left
583
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Left unit cell (Ang):
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Left : GF orbitals / Expanded orbitals : 27 / 27
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Right: GF atoms / Expanded atoms : 3 / 3
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Right: GF orbitals / Expanded orbitals : 27 / 27
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Naive supercell factors: 7 7 1
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superc: Internal auxiliary supercell: 7 x 7 x 1 = 49
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TRANSIESTA: No TS-DensityMatrix file found
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TRANSIESTA: Initialization runs using diagon
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New grid distribution: 1
730
1 1: 15 1: 8 1: 90
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2 1: 15 1: 8 91: 180
732
3 1: 15 9: 15 1: 90
733
4 1: 15 9: 15 91: 180
732
1 1: 15 1: 8 1: 45
733
2 1: 15 1: 8 46: 90
734
3 1: 15 1: 8 91: 135
735
4 1: 15 1: 8 136: 180
736
5 1: 15 9: 15 1: 45
737
6 1: 15 9: 15 46: 90
738
7 1: 15 9: 15 91: 135
739
8 1: 15 9: 15 136: 180
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InitMesh: MESH = 30 x 30 x 360 = 324000
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InitMesh: (bp) = 15 x 15 x 180 = 40500
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InitMesh: Mesh cutoff (required, used) = 350.000 372.067 Ry
738
ExtMesh (bp) on 0 = 107 x 100 x 182 = 1947400
744
ExtMesh (bp) on 0 = 107 x 100 x 137 = 1465900
739
745
New grid distribution: 2
740
1 1: 15 1: 15 33: 115
741
2 1: 15 1: 15 116: 148
742
3 1: 15 1: 15 1: 32
743
4 1: 15 1: 15 149: 180
746
1 1: 15 1: 15 149: 164
747
2 1: 15 1: 15 49: 115
748
3 1: 15 1: 15 1: 16
749
4 1: 15 1: 15 133: 148
750
5 1: 15 1: 15 17: 32
751
6 1: 15 1: 15 33: 48
752
7 1: 15 1: 15 116: 132
753
8 1: 15 1: 15 165: 180
744
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New grid distribution: 3
745
1 1: 15 1: 15 43: 96
746
2 1: 15 1: 15 97: 138
747
3 1: 15 1: 15 1: 42
748
4 1: 15 1: 15 139: 180
755
1 1: 15 1: 15 1: 21
756
2 1: 15 1: 15 64: 96
757
3 1: 15 1: 15 97: 117
758
4 1: 15 1: 15 139: 159
759
5 1: 15 1: 15 22: 42
760
6 1: 15 1: 15 43: 63
761
7 1: 15 1: 15 118: 138
762
8 1: 15 1: 15 160: 180
749
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Setting up quadratic distribution...
750
ExtMesh (bp) on 0 = 107 x 107 x 175 = 2003575
751
PhiOnMesh: Number of (b)points on node 0 = 18675
752
PhiOnMesh: nlist on node 0 = 767887
753
764
ExtMesh (bp) on 0 = 107 x 107 x 108 = 1236492
765
PhiOnMesh: Number of (b)points on node 0 = 3600
766
PhiOnMesh: nlist on node 0 = 294085
767
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ts_voltage: Bias 1.000 V
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ts_voltage: In unit cell direction = { 0.000, 0.000, 1.000}
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stepf: Fermi-Dirac step function
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772
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siesta: Program's energy decomposition (eV):
760
siesta: Ebs = 171.429433
774
siesta: Ebs = 171.391570
761
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siesta: Eions = 11712.249174
762
siesta: Ena = 583.627911
763
siesta: Ekin = 6217.756077
764
siesta: Enl = -2860.936222
765
siesta: DEna = 117.884060
766
siesta: DUscf = 11.594535
776
siesta: Ena = 583.627907
777
siesta: Ekin = 6217.756800
778
siesta: Enl = -2860.936589
779
siesta: DEna = 117.883869
780
siesta: DUscf = 11.594323
767
781
siesta: DUext = 0.000000
768
siesta: Exc = -1398.155535
782
siesta: Exc = -1398.155629
769
783
siesta: eta*DQ = 0.000000
770
784
siesta: Emadel = 0.000000
771
785
siesta: Emeta = 0.000000
772
786
siesta: Emolmec = 0.000000
773
787
siesta: Ekinion = 0.000000
774
siesta: Eharris = -9025.331190
775
siesta: Etot = -9040.478347
776
siesta: FreeEng = -9040.480015
788
siesta: Eharris = -9025.331666
789
siesta: Etot = -9040.478493
790
siesta: FreeEng = -9040.480161
777
791
778
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scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
779
scf: 1 -9025.3312 -9040.4783 -9040.4800 1.58645 -2.5840
780
timer: Routine,Calls,Time,% = IterSCF 1 9.180 43.28
781
scf: 2 -9031.8084 -9040.4692 -9040.4711 1.73852 -2.3428
782
scf: 3 -9044.1297 -9043.2301 -9043.2320 0.38076 -2.5152
783
scf: 4 -9043.8409 -9043.6579 -9043.6597 0.32058 -2.5637
784
scf: 5 -9042.8287 -9043.7821 -9043.7848 0.94271 -2.4739
785
scf: 6 -8919.1802 -9006.1681 -9006.1699 6.73820 -3.4190
786
scf: 7 -9056.9978 -9041.5125 -9041.5161 1.90960 -2.7052
787
scf: 8 -9023.8396 -9034.0545 -9034.0563 3.44939 -3.0340
788
scf: 9 -9037.1257 -9035.6423 -9035.6440 3.16932 -3.0725
789
scf: 10 -9037.8150 -9044.6643 -9044.6678 0.92235 -2.6071
790
scf: 11 -9044.5189 -9045.3399 -9045.3438 0.44684 -2.7720
791
scf: 12 -9045.3647 -9045.4114 -9045.4155 0.06400 -2.7022
792
scf: 13 -9045.5137 -9045.4661 -9045.4702 0.03321 -2.7263
793
scf: 14 -9045.5083 -9045.4878 -9045.4918 0.03506 -2.7371
794
scf: 15 -9045.5423 -9045.5158 -9045.5198 0.04059 -2.7543
795
scf: 16 -9045.5739 -9045.5489 -9045.5528 0.01877 -2.7791
796
scf: 17 -9045.5499 -9045.5505 -9045.5543 0.02964 -2.7892
797
scf: 18 -9045.5518 -9045.5515 -9045.5554 0.00880 -2.7884
798
scf: 19 -9045.5530 -9045.5523 -9045.5561 0.00776 -2.7887
799
scf: 20 -9045.5547 -9045.5536 -9045.5575 0.00854 -2.7889
800
scf: 21 -9045.5551 -9045.5545 -9045.5584 0.00631 -2.7911
801
scf: 22 -9045.5551 -9045.5548 -9045.5587 0.00476 -2.7954
802
scf: 23 -9045.5551 -9045.5550 -9045.5589 0.00229 -2.7979
803
scf: 24 -9045.5551 -9045.5550 -9045.5589 0.00176 -2.7980
804
scf: 25 -9045.5550 -9045.5550 -9045.5589 0.00136 -2.7984
805
scf: 26 -9045.5551 -9045.5551 -9045.5589 0.00107 -2.7996
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scf: 27 -9045.5551 -9045.5551 -9045.5589 0.00099 -2.7996
807
scf: 28 -9045.5551 -9045.5551 -9045.5590 0.00108 -2.7991
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scf: 29 -9045.5551 -9045.5551 -9045.5590 0.00091 -2.7990
809
scf: 30 -9045.5552 -9045.5552 -9045.5590 0.00045 -2.7995
810
scf: 31 -9045.5552 -9045.5552 -9045.5590 0.00048 -2.7993
811
scf: 32 -9045.5552 -9045.5552 -9045.5590 0.00024 -2.7995
812
scf: 33 -9045.5552 -9045.5552 -9045.5590 0.00017 -2.7998
813
scf: 34 -9045.5552 -9045.5552 -9045.5590 0.00009 -2.7999
793
scf: 1 -9025.3317 -9040.4785 -9040.4802 1.58639 -2.5840
794
timer: Routine,Calls,Time,% = IterSCF 1 3.503 37.80
795
scf: 2 -9031.8091 -9040.4694 -9040.4712 1.73846 -2.3429
796
scf: 3 -9044.1296 -9043.2301 -9043.2320 0.38074 -2.5153
797
scf: 4 -9043.8409 -9043.6578 -9043.6597 0.32057 -2.5637
798
scf: 5 -9042.8291 -9043.7822 -9043.7849 0.94262 -2.4740
799
scf: 6 -8919.2000 -9006.1740 -9006.1759 6.73769 -3.4190
800
scf: 7 -9056.9918 -9041.5216 -9041.5252 1.90689 -2.7051
801
scf: 8 -9023.8767 -9034.0761 -9034.0779 3.44580 -3.0333
802
scf: 9 -9037.1268 -9035.6533 -9035.6550 3.16724 -3.0721
803
scf: 10 -9037.7040 -9044.6471 -9044.6506 0.93229 -2.6061
804
scf: 11 -9044.4702 -9045.3328 -9045.3368 0.45846 -2.7740
805
scf: 12 -9045.3675 -9045.4120 -9045.4161 0.06685 -2.7028
806
scf: 13 -9045.5137 -9045.4664 -9045.4704 0.03420 -2.7264
807
scf: 14 -9045.5116 -9045.4896 -9045.4936 0.03643 -2.7381
808
scf: 15 -9045.5421 -9045.5166 -9045.5206 0.03998 -2.7546
809
scf: 16 -9045.5731 -9045.5486 -9045.5525 0.01698 -2.7787
810
scf: 17 -9045.5490 -9045.5500 -9045.5539 0.02887 -2.7904
811
scf: 18 -9045.5519 -9045.5513 -9045.5552 0.00827 -2.7881
812
scf: 19 -9045.5529 -9045.5522 -9045.5560 0.00796 -2.7886
813
scf: 20 -9045.5549 -9045.5536 -9045.5576 0.00859 -2.7889
814
scf: 21 -9045.5551 -9045.5545 -9045.5584 0.00609 -2.7912
815
scf: 22 -9045.5551 -9045.5548 -9045.5587 0.00465 -2.7960
816
scf: 23 -9045.5551 -9045.5550 -9045.5589 0.00186 -2.7980
817
scf: 24 -9045.5550 -9045.5550 -9045.5589 0.00163 -2.7982
818
scf: 25 -9045.5550 -9045.5550 -9045.5589 0.00134 -2.7985
819
scf: 26 -9045.5551 -9045.5550 -9045.5589 0.00104 -2.7998
820
scf: 27 -9045.5550 -9045.5550 -9045.5589 0.00109 -2.7998
821
scf: 28 -9045.5551 -9045.5551 -9045.5589 0.00106 -2.7989
822
scf: 29 -9045.5551 -9045.5551 -9045.5589 0.00082 -2.7989
823
scf: 30 -9045.5551 -9045.5551 -9045.5590 0.00083 -2.7993
824
scf: 31 -9045.5551 -9045.5551 -9045.5590 0.00058 -2.7991
825
scf: 32 -9045.5552 -9045.5551 -9045.5590 0.00020 -2.7997
826
scf: 33 -9045.5551 -9045.5551 -9045.5590 0.00009 -2.7998
814
827
815
828
SCF Convergence by dMax criterion
816
max |H_out - H_in| (eV): 0.00129219
817
SCF cycle converged after 34 iterations
829
max |H_out - H_in| (eV): 0.00126184
830
SCF cycle converged after 33 iterations
818
831
819
832
************************
820
833
* TRANSIESTA BEGIN *
824
837
825
838
transiesta: Total elements / Updated elements : 93430 / 43036
826
839
827
Efermi from SIESTA : -2.79989
840
Efermi from SIESTA : -2.79983
828
841
Total charge [Qt0] : 110.00000
829
842
Charge in update region [Qc] : 44.31382
830
843
Charge outside update region [Qcn] : 65.68618
831
Left electrode [L] : 32.69903
844
Left electrode [L] : 32.69902
832
845
Left electrode/device [L-C] : 0.30826
833
Device [C] : 43.69730
834
Device/right electrode [C-R] : 0.30826
835
Right electrode [R] : 32.69902
836
Other [O] : 0.28813
846
Device [C] : 43.69729
847
Device/right electrode [C-R] : 0.30827
848
Right electrode [R] : 32.69901
849
Other [O] : 0.28815
837
850
838
851
Reading GF file, with title:
839
/home/albertog/code/SIESTA/trunk-ag/TS_ParIntel/Tests/TranSiesta-TBTrans/ts_au/work/Scat_au_111_capacitor/au_111_capacitor.TSGFL
852
au_111_capacitor.TSGFL
840
853
Title: 'Generated GF file'
841
854
842
855
Reading GF file, with title:
843
/home/albertog/code/SIESTA/trunk-ag/TS_ParIntel/Tests/TranSiesta-TBTrans/ts_au/work/Scat_au_111_capacitor/au_111_capacitor.TSGFR
856
au_111_capacitor.TSGFR
844
857
Title: 'Generated GF file'
845
858
846
859
ts-charge: O L L-C C C-R R Qt
847
ts-charge: 0.288 32.699 0.338 43.649 0.233 32.699 109.906
860
ts-charge: 0.288 32.699 0.338 43.650 0.233 32.699 109.907
848
861
849
862
siesta: Program's energy decomposition (eV):
850
siesta: Ebs = -1256.377803
863
siesta: Ebs = -1255.126359
851
864
siesta: Eions = 11712.249174
852
siesta: Ena = 583.627911
853
siesta: Ekin = 6362.531967
854
siesta: Enl = -2949.799151
855
siesta: DEna = 79.095052
856
siesta: DUscf = 11.412422
865
siesta: Ena = 583.627907
866
siesta: Ekin = 6362.560164
867
siesta: Enl = -2949.805269
868
siesta: DEna = 79.082886
869
siesta: DUscf = 11.417907
857
870
siesta: DUext = 0.000000
858
siesta: Exc = -1411.969449
871
siesta: Exc = -1411.982247
859
872
siesta: eta*DQ = 0.000000
860
873
siesta: Emadel = 0.000000
861
874
siesta: Emeta = 0.000000
862
875
siesta: Emolmec = 0.000000
863
876
siesta: Ekinion = 0.000000
864
siesta: Eharris = -9021.207682
865
siesta: Etot = -9037.350423
866
siesta: FreeEng = -9037.354260
877
siesta: Eharris = -9021.200514
878
siesta: Etot = -9037.347827
879
siesta: FreeEng = -9037.351663
867
880
868
881
transiesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
869
transiesta: 1 -9021.2077 -9037.3504 -9037.3543 2.20705 -2.7999
870
timer: Routine,Calls,Time,% = TS 1 1.779 0.64
871
timer: Routine,Calls,Time,% = TS_calc 2 1.776 0.63
882
transiesta: 1 -9021.2005 -9037.3478 -9037.3517 2.20624 -2.7998
883
timer: Routine,Calls,Time,% = TS 1 1.131 1.01
884
timer: Routine,Calls,Time,% = TS_calc 2 1.130 1.01
872
885
ts-charge: O L L-C C C-R R Qt
873
886
ts-charge: 0.288 32.699 0.264 43.814 0.354 32.699 110.118
874
transiesta: 2 -9000.5657 -9036.4463 -9036.4501 2.68696 -2.7999
887
transiesta: 2 -9000.5283 -9036.4367 -9036.4405 2.68794 -2.7998
875
888
ts-charge: O L L-C C C-R R Qt
876
ts-charge: 0.288 32.699 0.313 43.674 0.298 32.699 109.972
877
transiesta: 3 -9045.2127 -9045.3037 -9045.3076 0.13762 -2.7999
889
ts-charge: 0.288 32.699 0.313 43.674 0.298 32.699 109.971
890
transiesta: 3 -9045.2180 -9045.3019 -9045.3058 0.13866 -2.7998
878
891
ts-charge: O L L-C C C-R R Qt
879
892
ts-charge: 0.288 32.699 0.316 43.703 0.297 32.699 110.002
880
transiesta: 4 -9045.5387 -9045.4492 -9045.4530 0.04903 -2.7999
893
transiesta: 4 -9045.5397 -9045.4493 -9045.4531 0.04908 -2.7998
881
894
ts-charge: O L L-C C C-R R Qt
882
895
ts-charge: 0.288 32.699 0.316 43.699 0.295 32.699 109.997
883
transiesta: 5 -9045.4099 -9045.4280 -9045.4318 0.03108 -2.7999
896
transiesta: 5 -9045.4093 -9045.4277 -9045.4315 0.03101 -2.7998
884
897
ts-charge: O L L-C C C-R R Qt
885
898
ts-charge: 0.288 32.699 0.317 43.694 0.293 32.699 109.991
886
transiesta: 6 -9045.3661 -9045.3966 -9045.4004 0.01530 -2.7999
899
transiesta: 6 -9045.3653 -9045.3960 -9045.3998 0.01554 -2.7998
887
900
ts-charge: O L L-C C C-R R Qt
888
901
ts-charge: 0.288 32.699 0.317 43.699 0.294 32.699 109.997
889
transiesta: 7 -9045.4511 -9045.4283 -9045.4321 0.01878 -2.7999
902
transiesta: 7 -9045.4504 -9045.4277 -9045.4315 0.01894 -2.7998
890
903
ts-charge: O L L-C C C-R R Qt
891
904
ts-charge: 0.288 32.699 0.316 43.697 0.299 32.699 109.998
892
transiesta: 8 -9045.4802 -9045.4545 -9045.4583 0.00368 -2.7999
893
ts-charge: O L L-C C C-R R Qt
894
ts-charge: 0.288 32.699 0.316 43.695 0.299 32.699 109.996
895
transiesta: 9 -9045.4456 -9045.4493 -9045.4531 0.00185 -2.7999
896
ts-charge: O L L-C C C-R R Qt
897
ts-charge: 0.288 32.699 0.316 43.695 0.299 32.699 109.996
898
transiesta: 10 -9045.4488 -9045.4490 -9045.4528 0.00176 -2.7999
899
ts-charge: O L L-C C C-R R Qt
900
ts-charge: 0.288 32.699 0.316 43.695 0.299 32.699 109.996
901
transiesta: 11 -9045.4457 -9045.4472 -9045.4510 0.00155 -2.7999
902
ts-charge: O L L-C C C-R R Qt
903
ts-charge: 0.288 32.699 0.316 43.695 0.299 32.699 109.996
904
transiesta: 12 -9045.4463 -9045.4467 -9045.4506 0.00157 -2.7999
905
transiesta: 8 -9045.4813 -9045.4547 -9045.4586 0.00375 -2.7998
906
ts-charge: O L L-C C C-R R Qt
907
ts-charge: 0.288 32.699 0.316 43.695 0.299 32.699 109.996
908
transiesta: 9 -9045.4457 -9045.4494 -9045.4533 0.00184 -2.7998
909
ts-charge: O L L-C C C-R R Qt
910
ts-charge: 0.288 32.699 0.316 43.695 0.299 32.699 109.996
911
transiesta: 10 -9045.4490 -9045.4491 -9045.4530 0.00175 -2.7998
912
ts-charge: O L L-C C C-R R Qt
913
ts-charge: 0.288 32.699 0.316 43.695 0.299 32.699 109.996
914
transiesta: 11 -9045.4459 -9045.4473 -9045.4512 0.00154 -2.7998
915
ts-charge: O L L-C C C-R R Qt
916
ts-charge: 0.288 32.699 0.316 43.695 0.299 32.699 109.996
917
transiesta: 12 -9045.4465 -9045.4469 -9045.4507 0.00157 -2.7998
905
918
ts-charge: O L L-C C C-R R Qt
906
919
ts-charge: 0.288 32.699 0.316 43.694 0.299 32.699 109.996
907
transiesta: 13 -9045.4468 -9045.4467 -9045.4506 0.00143 -2.7999
920
transiesta: 13 -9045.4468 -9045.4468 -9045.4507 0.00141 -2.7998
908
921
ts-charge: O L L-C C C-R R Qt
909
922
ts-charge: 0.288 32.699 0.316 43.694 0.299 32.699 109.995
910
transiesta: 14 -9045.4477 -9045.4473 -9045.4511 0.00158 -2.7999
911
ts-charge: O L L-C C C-R R Qt
912
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
913
transiesta: 15 -9045.4523 -9045.4499 -9045.4537 0.00098 -2.7999
914
ts-charge: O L L-C C C-R R Qt
915
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
916
transiesta: 16 -9045.4521 -9045.4509 -9045.4548 0.00083 -2.7999
917
ts-charge: O L L-C C C-R R Qt
918
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
919
transiesta: 17 -9045.4677 -9045.4597 -9045.4635 0.00069 -2.7999
920
ts-charge: O L L-C C C-R R Qt
921
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
922
transiesta: 18 -9045.4570 -9045.4582 -9045.4620 0.00033 -2.7999
923
ts-charge: O L L-C C C-R R Qt
924
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
925
transiesta: 19 -9045.4580 -9045.4581 -9045.4619 0.00016 -2.7999
926
ts-charge: O L L-C C C-R R Qt
927
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
928
transiesta: 20 -9045.4578 -9045.4579 -9045.4618 0.00016 -2.7999
929
ts-charge: O L L-C C C-R R Qt
930
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
931
transiesta: 21 -9045.4570 -9045.4574 -9045.4613 0.00012 -2.7999
932
ts-charge: O L L-C C C-R R Qt
933
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
934
transiesta: 22 -9045.4570 -9045.4572 -9045.4611 0.00006 -2.7999
923
transiesta: 14 -9045.4477 -9045.4473 -9045.4511 0.00150 -2.7998
924
ts-charge: O L L-C C C-R R Qt
925
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
926
transiesta: 15 -9045.4523 -9045.4499 -9045.4538 0.00104 -2.7998
927
ts-charge: O L L-C C C-R R Qt
928
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
929
transiesta: 16 -9045.4520 -9045.4509 -9045.4547 0.00086 -2.7998
930
ts-charge: O L L-C C C-R R Qt
931
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
932
transiesta: 17 -9045.4677 -9045.4597 -9045.4635 0.00069 -2.7998
933
ts-charge: O L L-C C C-R R Qt
934
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
935
transiesta: 18 -9045.4569 -9045.4582 -9045.4620 0.00034 -2.7998
936
ts-charge: O L L-C C C-R R Qt
937
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
938
transiesta: 19 -9045.4583 -9045.4582 -9045.4621 0.00018 -2.7998
939
ts-charge: O L L-C C C-R R Qt
940
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
941
transiesta: 20 -9045.4578 -9045.4580 -9045.4619 0.00017 -2.7998
942
ts-charge: O L L-C C C-R R Qt
943
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
944
transiesta: 21 -9045.4572 -9045.4576 -9045.4614 0.00012 -2.7998
945
ts-charge: O L L-C C C-R R Qt
946
ts-charge: 0.288 32.699 0.316 43.694 0.300 32.699 109.996
947
transiesta: 22 -9045.4573 -9045.4574 -9045.4613 0.00006 -2.7998
935
948
936
949
SCF Convergence by dMax criterion
937
max |H_out - H_in| (eV): 0.00077919
950
max |H_out - H_in| (eV): 0.00084713
938
951
SCF cycle converged after 22 iterations
939
952
940
953
Using DM_out to compute the final energy and forces
941
954
942
siesta: E_KS(eV) = -9045.4572
955
siesta: E_KS(eV) = -9045.4574
943
956
944
siesta: E_KS - E_eggbox = -9045.4572
957
siesta: E_KS - E_eggbox = -9045.4574
945
958
946
959
siesta: Atomic forces (eV/Ang):
947
960
----------------------------------------
948
Tot 0.000027 -0.000034 0.167444
949
----------------------------------------
950
Max 0.669167
951
Res 0.187905 sqrt( Sum f_i^2 / 3N )
952
----------------------------------------
953
Max 0.669167 constrained
954
955
Stress-tensor-Voigt (kbar): 42.60 42.54 27.17 -0.09 0.16 0.09
956
(Free)E + p*V (eV/cell) -9050.8261
957
Target enthalpy (eV/cell) -9045.4611
958
961
Tot 0.000027 -0.000034 0.167462
962
----------------------------------------
963
Max 0.669083
964
Res 0.187866 sqrt( Sum f_i^2 / 3N )
965
----------------------------------------
966
Max 0.669083 constrained
967
968
Stress-tensor-Voigt (kbar): 42.43 42.37 27.02 -0.09 0.16 0.09
969
(Free)E + p*V (eV/cell) -9050.8024
970
Target enthalpy (eV/cell) -9045.4613
971
959
972
mulliken: Atomic and Orbital Populations:
960
973
961
974
Species: Au
966
979
0.152
967
980
2 10.997 0.996 1.906 1.923 1.889 1.923 1.906 0.151 0.154
968
981
0.151
969
3 11.002 1.003 1.909 1.923 1.892 1.923 1.909 0.149 0.144
982
3 11.002 1.003 1.909 1.923 1.892 1.923 1.909 0.150 0.144
970
983
0.150
971
984
4 10.972 0.989 1.907 1.930 1.891 1.930 1.907 0.143 0.130
972
985
0.143
988
1001
coxmol: Writing XMOL coordinates into file au_111_capacitor.xyz
989
1002
990
1003
siesta: Program's energy decomposition (eV):
991
siesta: Ebs = -763.777438
1004
siesta: Ebs = -763.796999
992
1005
siesta: Eions = 11712.249174
993
siesta: Ena = 583.627911
994
siesta: Ekin = 6365.977548
995
siesta: Enl = -2950.981142
996
siesta: DEna = 77.647491
997
siesta: DUscf = 3.822607
1006
siesta: Ena = 583.627907
1007
siesta: Ekin = 6365.955651
1008
siesta: Enl = -2950.967770
1009
siesta: DEna = 77.653227
1010
siesta: DUscf = 3.823170
998
1011
siesta: DUext = 0.000000
999
siesta: Exc = -1413.302472
1012
siesta: Exc = -1413.300441
1000
1013
siesta: eta*DQ = 0.000000
1001
1014
siesta: Emadel = 0.000000
1002
1015
siesta: Emeta = 0.000000
1003
1016
siesta: Emolmec = 0.000000
1004
1017
siesta: Ekinion = 0.000000
1005
siesta: Eharris = -9045.457023
1006
siesta: Etot = -9045.457230
1007
siesta: FreeEng = -9045.461067
1018
siesta: Eharris = -9045.457265
1019
siesta: Etot = -9045.457431
1020
siesta: FreeEng = -9045.461267
1008
1021
1009
1022
siesta: Final energy (eV):
1010
siesta: Band Struct. = -763.777438
1011
siesta: Kinetic = 6365.977548
1012
siesta: Hartree = 21681.853539
1023
siesta: Band Struct. = -763.796999
1024
siesta: Kinetic = 6365.955651
1025
siesta: Hartree = 21681.833513
1013
1026
siesta: Ext. field = 0.000000
1014
siesta: Exch.-corr. = -1413.302472
1015
siesta: Ion-electron = -48642.922588
1016
siesta: Ion-ion = 12962.936743
1027
siesta: Exch.-corr. = -1413.300441
1028
siesta: Ion-electron = -48642.882892
1029
siesta: Ion-ion = 12962.936739
1017
1030
siesta: Ekinion = 0.000000
1018
siesta: Total = -9045.457230
1031
siesta: Total = -9045.457431
1019
1032
1020
1033
siesta: Atomic forces (eV/Ang):
1021
siesta: 1 0.000002 0.000007 0.148576
1022
siesta: 2 0.000132 0.000732 0.003716
1023
siesta: 3 -0.001234 0.008744 0.486008
1024
siesta: 4 0.001090 -0.009581 -0.669167
1025
siesta: 5 0.000039 0.000052 -0.021099
1026
siesta: 6 -0.000723 0.000153 0.029980
1027
siesta: 7 0.006227 -0.005520 -0.304034
1028
siesta: 8 -0.005831 0.006269 0.506750
1029
siesta: 9 0.000325 -0.000886 0.026442
1030
siesta: 10 -0.000001 -0.000004 -0.039727
1034
siesta: 1 0.000002 0.000007 0.148592
1035
siesta: 2 0.000134 0.000736 0.003835
1036
siesta: 3 -0.001233 0.008761 0.485990
1037
siesta: 4 0.001089 -0.009599 -0.669083
1038
siesta: 5 0.000038 0.000049 -0.020192
1039
siesta: 6 -0.000723 0.000154 0.028915
1040
siesta: 7 0.006228 -0.005515 -0.303932
1041
siesta: 8 -0.005831 0.006265 0.506600
1042
siesta: 9 0.000324 -0.000889 0.026490
1043
siesta: 10 -0.000001 -0.000004 -0.039754
1031
1044
siesta: ----------------------------------------
1032
siesta: Tot 0.000027 -0.000034 0.167444
1045
siesta: Tot 0.000027 -0.000034 0.167462
1033
1046
1034
1047
siesta: Stress tensor (static) (eV/Ang**3):
1035
siesta: 0.026590 -0.000119 0.000036
1036
siesta: -0.000054 0.026553 0.000061
1037
siesta: 0.000053 0.000100 0.016960
1048
siesta: 0.026482 -0.000119 0.000036
1049
siesta: -0.000054 0.026445 0.000061
1050
siesta: 0.000053 0.000100 0.016863
1038
1051
1039
1052
siesta: Cell volume = 229.595743 Ang**3
1040
1053
1041
1054
siesta: Pressure (static):
1042
1055
siesta: Solid Molecule Units
1043
siesta: -0.00025450 -0.00026454 Ry/Bohr**3
1044
siesta: -0.02336738 -0.02428954 eV/Ang**3
1045
siesta: -37.43906696 -38.91655649 kBar
1046
(Free)E+ p_basis*V_orbitals = -9038.531831
1047
(Free)Eharris+ p_basis*V_orbitals = -9038.531623
1056
siesta: -0.00025337 -0.00026322 Ry/Bohr**3
1057
siesta: -0.02326333 -0.02416801 eV/Ang**3
1058
siesta: -37.27236617 -38.72184422 kBar
1059
(Free)E+ p_basis*V_orbitals = -9038.532031
1060
(Free)Eharris+ p_basis*V_orbitals = -9038.531866
1048
1061
1049
dhscf: Vacuum level (max, mean) = 2.389626 2.206848 eV
1050
>> End of run: 3-OCT-2015 0:38:12
1062
dhscf: Vacuum level (max, mean) = 2.389660 2.206894 eV
1063
>> End of run: 13-JUN-2018 21:38:59
1064
Job completed
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Version: 2.0.1