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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_repetition/au_111_capacitor.out
1
Siesta Version: siesta-trunk-479
2
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
1
Siesta Version : siesta-4.0--578
2
Architecture : x86_64-linux-n-62-25-35
3
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
7
8
NetCDF support
8
9
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* Running on 4 nodes in parallel
10
>> Start of run: 3-OCT-2015 4:34:25
10
* Running on 8 nodes in parallel
11
>> Start of run: 13-JUN-2018 22:38:34
11
12
12
13
***********************
13
14
* WELCOME TO SIESTA *
188
189
qyuk: 0.0000
189
190
qwid: 0.10000E-01
190
191
rcs: 0.0000
191
lambdas: 1.00000
192
lambdas: 1.0000
192
193
L=1 Nsemic=0 Cnfigmx=6
193
194
L=2 Nsemic=0 Cnfigmx=5
194
195
n=1 nzeta=1 polorb=0
199
200
qyuk: 0.0000
200
201
qwid: 0.10000E-01
201
202
rcs: 0.0000
202
lambdas: 1.00000
203
lambdas: 1.0000
203
204
-------------------------------------------------------------------------------
204
205
L=0 Nkbl=1 erefs: 0.17977+309
205
206
L=1 Nkbl=1 erefs: 0.17977+309
365
366
redata: Number of Atomic Species = 1
366
367
redata: Charge density info will appear in .RHO file
367
368
redata: Write Mulliken Pop. = Atomic and Orbital charges
368
redata: Mesh Cutoff = 350.0000 Ry
369
redata: Matel table size (NRTAB) = 1024
370
redata: Mesh Cutoff = 350.0000 Ry
369
371
redata: Net charge of the system = 0.0000 |e|
370
372
redata: Min. number of SCF Iter = 0
371
373
redata: Max. number of SCF Iter = 300
395
397
Total number of electrons: 220.000000
396
398
Total ionic charge: 220.000000
397
399
398
* ProcessorY, Blocksize: 2 24
399
400
401
* Orbital distribution balance (max,min): 48 36
400
* ProcessorY, Blocksize: 2 23
401
402
403
* Orbital distribution balance (max,min): 23 19
402
404
403
405
k-point displ. along 1 input, could be: 0.00 0.50
404
406
k-point displ. along 2 input, could be: 0.00 0.50
450
452
- TS.ComplexContour.NLine
451
453
- TS.ComplexContour.NCircle
452
454
Used equilibrium # of energy points : 86
453
Optimal equilibrium # of energy points: 88 � i* 4
455
Optimal equilibrium # of energy points: 88 � i* 8
454
456
455
457
NOTICE: Non-equilibrium energy contour points are not
456
458
divisable by the number of nodes.
457
459
Better scalability is achieved by changing:
458
460
- TS.ComplexContour.NVolt
459
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Used non-equilibrium # of energy points : 15
460
Optimal non-equilibrium # of energy points: 16 � i* 4
462
Optimal non-equilibrium # of energy points: 16 � i* 8
461
463
462
464
NOTICE: Total energy contour points are not
463
465
divisable by the number of nodes.
464
466
Used # of energy points : 101
465
Optimal # of energy points: 104 � i* 4
467
Optimal # of energy points: 104 � i* 8
466
468
467
469
************************ End: TS CHECKS AND WARNINGS **************************
468
470
469
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k-point displ. along 1 input, could be: 0.00 0.50
470
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k-point displ. along 2 input, could be: 0.00 0.50
471
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Kpoints in: 20 . Kpoints trimmed: 19
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# 1.4615550 -0.8438292 28.6405119 #
501
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# 4.3846650 -0.8438292 28.6405119 #
502
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##############################################
503
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transiesta: contour integration path:
505
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Type Re(c)[eV] Im(c)[eV] Re(weight) Im(weight)
506
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Left equilibrium:
507
resi : 0.50000 0.02707 0.000000000 -0.003979496
508
resi : 0.50000 0.08122 0.000000000 -0.003979496
509
resi : 0.50000 0.13536 0.000000000 -0.003979496
509
resi : 0.50000 0.02707 -0.000000000 -0.003979496
510
resi : 0.50000 0.08122 -0.000000000 -0.003979496
511
resi : 0.50000 0.13536 -0.000000000 -0.003979496
510
512
fermi : 0.69107 0.16243 0.000000000 0.000000000
511
513
fermi : 0.62325 0.16243 0.000000003 0.000000000
512
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fermi : 0.57467 0.16243 0.000000534 0.000000000
548
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circle : -29.49508 0.38235 0.000812334 0.031767873
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circle : -29.49979 0.07273 0.000066680 0.013712003
550
552
Right equilibrium:
551
resi : -0.50000 0.02707 0.000000000 -0.003979496
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resi : -0.50000 0.08122 0.000000000 -0.003979496
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resi : -0.50000 0.13536 0.000000000 -0.003979496
553
resi : -0.50000 0.02707 -0.000000000 -0.003979496
554
resi : -0.50000 0.08122 -0.000000000 -0.003979496
555
resi : -0.50000 0.13536 -0.000000000 -0.003979496
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fermi : -0.30893 0.16243 0.000000000 0.000000000
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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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612
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612
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Creating Green's function file for: left
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Left unit cell (Ang):
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Left : GF orbitals / Expanded orbitals : 27 / 54
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Right: GF atoms / Expanded atoms : 3 / 6
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Right: GF orbitals / Expanded orbitals : 27 / 54
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Naive supercell factors: 4 7 1
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superc: Internal auxiliary supercell: 4 x 7 x 1 = 28
729
731
TRANSIESTA: No TS-DensityMatrix file found
730
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TRANSIESTA: Initialization runs using diagon
731
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New grid distribution: 1
732
1 1: 30 1: 8 1: 90
733
2 1: 30 1: 8 91: 180
734
3 1: 30 9: 15 1: 90
735
4 1: 30 9: 15 91: 180
734
1 1: 30 1: 8 1: 45
735
2 1: 30 1: 8 46: 90
736
3 1: 30 1: 8 91: 135
737
4 1: 30 1: 8 136: 180
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5 1: 30 9: 15 1: 45
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6 1: 30 9: 15 46: 90
740
7 1: 30 9: 15 91: 135
741
8 1: 30 9: 15 136: 180
736
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InitMesh: MESH = 60 x 30 x 360 = 648000
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InitMesh: (bp) = 30 x 15 x 180 = 81000
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InitMesh: Mesh cutoff (required, used) = 350.000 372.067 Ry
740
ExtMesh (bp) on 0 = 122 x 100 x 182 = 2220400
746
ExtMesh (bp) on 0 = 122 x 100 x 137 = 1671400
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New grid distribution: 2
742
1 1: 30 1: 15 33: 115
743
2 1: 30 1: 15 116: 148
744
3 1: 30 1: 15 1: 32
745
4 1: 30 1: 15 149: 180
748
1 1: 30 1: 15 149: 164
749
2 1: 30 1: 15 49: 115
750
3 1: 30 1: 15 1: 16
751
4 1: 30 1: 15 133: 148
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5 1: 30 1: 15 17: 32
753
6 1: 30 1: 15 33: 48
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7 1: 30 1: 15 116: 132
755
8 1: 30 1: 15 165: 180
746
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New grid distribution: 3
747
1 1: 30 1: 15 43: 96
748
2 1: 30 1: 15 97: 138
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3 1: 30 1: 15 1: 42
750
4 1: 30 1: 15 139: 180
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1 1: 30 1: 15 1: 21
758
2 1: 30 1: 15 64: 96
759
3 1: 30 1: 15 97: 117
760
4 1: 30 1: 15 139: 159
761
5 1: 30 1: 15 22: 42
762
6 1: 30 1: 15 43: 63
763
7 1: 30 1: 15 118: 138
764
8 1: 30 1: 15 160: 180
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Setting up quadratic distribution...
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ExtMesh (bp) on 0 = 122 x 107 x 175 = 2284450
753
PhiOnMesh: Number of (b)points on node 0 = 37350
754
PhiOnMesh: nlist on node 0 = 1535774
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766
ExtMesh (bp) on 0 = 122 x 107 x 108 = 1409832
767
PhiOnMesh: Number of (b)points on node 0 = 7200
768
PhiOnMesh: nlist on node 0 = 588170
769
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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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siesta: Program's energy decomposition (eV):
762
siesta: Ebs = 342.858988
776
siesta: Ebs = 342.783123
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777
siesta: Eions = 23424.498348
764
siesta: Ena = 1167.255822
765
siesta: Ekin = 12435.512155
766
siesta: Enl = -5721.872444
767
siesta: DEna = 235.768119
768
siesta: DUscf = 23.189071
778
siesta: Ena = 1167.255813
779
siesta: Ekin = 12435.513600
780
siesta: Enl = -5721.873178
781
siesta: DEna = 235.767739
782
siesta: DUscf = 23.188646
769
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siesta: DUext = 0.000000
770
siesta: Exc = -2796.311069
784
siesta: Exc = -2796.311258
771
785
siesta: eta*DQ = 0.000000
772
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siesta: Emadel = 0.000000
773
787
siesta: Emeta = 0.000000
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788
siesta: Emolmec = 0.000000
775
789
siesta: Ekinion = 0.000000
776
siesta: Eharris = -18050.662381
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siesta: Etot = -18080.956695
778
siesta: FreeEng = -18080.960031
790
siesta: Eharris = -18050.663333
791
siesta: Etot = -18080.956985
792
siesta: FreeEng = -18080.960321
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793
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scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
781
scf: 1 -18050.6624 -18080.9567 -18080.9600 1.58645 -2.5840
782
timer: Routine,Calls,Time,% = IterSCF 1 36.582 70.95
783
scf: 2 -18063.6168 -18080.9385 -18080.9421 1.73852 -2.3428
784
scf: 3 -18088.2594 -18086.4602 -18086.4641 0.38076 -2.5152
785
scf: 4 -18087.6818 -18087.3158 -18087.3195 0.32058 -2.5637
786
scf: 5 -18085.6574 -18087.5642 -18087.5695 0.94271 -2.4739
787
scf: 6 -17838.3604 -18012.3361 -18012.3397 6.73821 -3.4190
788
scf: 7 -18113.9956 -18083.0250 -18083.0323 1.90959 -2.7052
789
scf: 8 -18047.6793 -18068.1090 -18068.1127 3.44938 -3.0340
790
scf: 9 -18074.2514 -18071.2846 -18071.2880 3.16932 -3.0725
791
scf: 10 -18075.6299 -18089.3286 -18089.3356 0.92235 -2.6071
792
scf: 11 -18089.0375 -18090.6797 -18090.6876 0.44686 -2.7720
793
scf: 12 -18090.7293 -18090.8227 -18090.8310 0.06400 -2.7022
794
scf: 13 -18091.0275 -18090.9323 -18090.9403 0.03321 -2.7263
795
scf: 14 -18091.0167 -18090.9755 -18090.9835 0.03506 -2.7371
796
scf: 15 -18091.0846 -18091.0317 -18091.0396 0.04059 -2.7543
797
scf: 16 -18091.1478 -18091.0979 -18091.1056 0.01877 -2.7791
798
scf: 17 -18091.0999 -18091.1009 -18091.1086 0.02963 -2.7892
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scf: 18 -18091.1037 -18091.1030 -18091.1107 0.00880 -2.7884
800
scf: 19 -18091.1059 -18091.1045 -18091.1123 0.00776 -2.7887
801
scf: 20 -18091.1095 -18091.1072 -18091.1150 0.00854 -2.7889
802
scf: 21 -18091.1102 -18091.1090 -18091.1168 0.00631 -2.7911
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scf: 22 -18091.1102 -18091.1097 -18091.1175 0.00476 -2.7954
804
scf: 23 -18091.1102 -18091.1100 -18091.1178 0.00229 -2.7979
805
scf: 24 -18091.1101 -18091.1101 -18091.1178 0.00176 -2.7980
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scf: 25 -18091.1101 -18091.1101 -18091.1178 0.00136 -2.7984
807
scf: 26 -18091.1101 -18091.1101 -18091.1179 0.00107 -2.7996
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scf: 27 -18091.1101 -18091.1101 -18091.1179 0.00099 -2.7996
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scf: 28 -18091.1102 -18091.1102 -18091.1179 0.00108 -2.7991
810
scf: 29 -18091.1103 -18091.1102 -18091.1180 0.00090 -2.7990
811
scf: 30 -18091.1104 -18091.1103 -18091.1180 0.00046 -2.7995
812
scf: 31 -18091.1103 -18091.1103 -18091.1180 0.00049 -2.7993
813
scf: 32 -18091.1104 -18091.1103 -18091.1180 0.00025 -2.7995
814
scf: 33 -18091.1104 -18091.1104 -18091.1180 0.00017 -2.7998
815
scf: 34 -18091.1104 -18091.1104 -18091.1180 0.00010 -2.7999
795
scf: 1 -18050.6633 -18080.9570 -18080.9603 1.58639 -2.5840
796
timer: Routine,Calls,Time,% = IterSCF 1 15.492 70.46
797
scf: 2 -18063.6182 -18080.9387 -18080.9424 1.73846 -2.3429
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scf: 3 -18088.2592 -18086.4602 -18086.4640 0.38074 -2.5153
799
scf: 4 -18087.6818 -18087.3157 -18087.3194 0.32057 -2.5637
800
scf: 5 -18085.6583 -18087.5644 -18087.5698 0.94262 -2.4740
801
scf: 6 -17838.4209 -18012.3548 -18012.3584 6.73740 -3.4189
802
scf: 7 -18113.9791 -18083.0487 -18083.0560 1.90609 -2.7050
803
scf: 8 -18047.7946 -18068.1728 -18068.1765 3.44412 -3.0329
804
scf: 9 -18074.2487 -18071.3141 -18071.3174 3.16656 -3.0719
805
scf: 10 -18075.3055 -18089.2787 -18089.2856 0.93691 -2.6057
806
scf: 11 -18088.8907 -18090.6584 -18090.6663 0.46437 -2.7750
807
scf: 12 -18090.7381 -18090.8246 -18090.8328 0.06876 -2.7032
808
scf: 13 -18091.0268 -18090.9329 -18090.9409 0.03469 -2.7263
809
scf: 14 -18091.0271 -18090.9813 -18090.9893 0.03730 -2.7387
810
scf: 15 -18091.0845 -18091.0344 -18091.0423 0.03985 -2.7549
811
scf: 16 -18091.1450 -18091.0968 -18091.1046 0.01607 -2.7785
812
scf: 17 -18091.0970 -18091.0995 -18091.1071 0.02810 -2.7910
813
scf: 18 -18091.1040 -18091.1025 -18091.1102 0.00803 -2.7878
814
scf: 19 -18091.1059 -18091.1043 -18091.1120 0.00813 -2.7885
815
scf: 20 -18091.1100 -18091.1074 -18091.1153 0.00860 -2.7890
816
scf: 21 -18091.1100 -18091.1090 -18091.1168 0.00599 -2.7911
817
scf: 22 -18091.1102 -18091.1097 -18091.1175 0.00463 -2.7959
818
scf: 23 -18091.1101 -18091.1099 -18091.1177 0.00160 -2.7979
819
scf: 24 -18091.1100 -18091.1100 -18091.1177 0.00158 -2.7982
820
scf: 25 -18091.1100 -18091.1100 -18091.1178 0.00133 -2.7985
821
scf: 26 -18091.1102 -18091.1101 -18091.1178 0.00100 -2.7999
822
scf: 27 -18091.1102 -18091.1101 -18091.1179 0.00106 -2.7998
823
scf: 28 -18091.1102 -18091.1102 -18091.1179 0.00103 -2.7992
824
scf: 29 -18091.1102 -18091.1102 -18091.1179 0.00070 -2.7990
825
scf: 30 -18091.1103 -18091.1102 -18091.1179 0.00061 -2.7993
826
scf: 31 -18091.1103 -18091.1103 -18091.1180 0.00038 -2.7996
827
scf: 32 -18091.1103 -18091.1103 -18091.1180 0.00017 -2.7999
828
scf: 33 -18091.1103 -18091.1103 -18091.1180 0.00008 -2.8000
816
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817
830
SCF Convergence by dMax criterion
818
max |H_out - H_in| (eV): 0.00131602
819
SCF cycle converged after 34 iterations
831
max |H_out - H_in| (eV): 0.00109130
832
SCF cycle converged after 33 iterations
820
833
821
834
************************
822
835
* TRANSIESTA BEGIN *
826
839
827
840
transiesta: Total elements / Updated elements : 186860 / 86072
828
841
829
Efermi from SIESTA : -2.79989
842
Efermi from SIESTA : -2.79999
830
843
Total charge [Qt0] : 220.00000
831
Charge in update region [Qc] : 88.62764
832
Charge outside update region [Qcn] : 131.37236
833
Left electrode [L] : 65.39806
834
Left electrode/device [L-C] : 0.61651
844
Charge in update region [Qc] : 88.62760
845
Charge outside update region [Qcn] : 131.37240
846
Left electrode [L] : 65.39809
847
Left electrode/device [L-C] : 0.61649
835
848
Device [C] : 87.39460
836
Device/right electrode [C-R] : 0.61652
837
Right electrode [R] : 65.39803
838
Other [O] : 0.57627
849
Device/right electrode [C-R] : 0.61650
850
Right electrode [R] : 65.39807
851
Other [O] : 0.57624
839
852
840
853
Reading GF file, with title:
841
/home/albertog/code/SIESTA/trunk-ag/TS_ParIntel/Tests/TranSiesta-TBTrans/ts_au_repetition/work/Scat_au_111_capacitor/au_111_capacitor.TSGFL
854
au_111_capacitor.TSGFL
842
855
Title: 'Generated GF file'
843
856
844
857
Reading GF file, with title:
845
/home/albertog/code/SIESTA/trunk-ag/TS_ParIntel/Tests/TranSiesta-TBTrans/ts_au_repetition/work/Scat_au_111_capacitor/au_111_capacitor.TSGFR
858
au_111_capacitor.TSGFR
846
859
Title: 'Generated GF file'
847
860
848
861
ts-charge: O L L-C C C-R R Qt
849
ts-charge: 0.576 65.398 0.667 87.298 0.470 65.398 219.808
862
ts-charge: 0.576 65.398 0.667 87.299 0.470 65.398 219.809
850
863
851
864
siesta: Program's energy decomposition (eV):
852
siesta: Ebs = -2504.844089
865
siesta: Ebs = -2503.885759
853
866
siesta: Eions = 23424.498348
854
siesta: Ena = 1167.255822
855
siesta: Ekin = 12725.063381
856
siesta: Enl = -5899.629177
857
siesta: DEna = 158.219692
858
siesta: DUscf = 22.513163
867
siesta: Ena = 1167.255813
868
siesta: Ekin = 12725.119747
869
siesta: Enl = -5899.653589
870
siesta: DEna = 158.200208
871
siesta: DUscf = 22.522882
859
872
siesta: DUext = 0.000000
860
siesta: Exc = -2823.884323
873
siesta: Exc = -2823.899356
861
874
siesta: eta*DQ = 0.000000
862
875
siesta: Emadel = 0.000000
863
876
siesta: Emeta = 0.000000
864
877
siesta: Emolmec = 0.000000
865
878
siesta: Ekinion = 0.000000
866
siesta: Eharris = -18043.240014
867
siesta: Etot = -18074.959790
868
siesta: FreeEng = -18074.967464
879
siesta: Eharris = -18043.218177
880
siesta: Etot = -18074.952642
881
siesta: FreeEng = -18074.960314
869
882
870
883
transiesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
871
transiesta: 1 -18043.2400 -18074.9598 -18074.9675 2.18460 -2.7999
872
timer: Routine,Calls,Time,% = TS 1 5.643 0.48
873
timer: Routine,Calls,Time,% = TS_calc 2 5.637 0.48
884
transiesta: 1 -18043.2182 -18074.9526 -18074.9603 2.18466 -2.8000
885
timer: Routine,Calls,Time,% = TS 1 1.948 0.39
886
timer: Routine,Calls,Time,% = TS_calc 2 1.945 0.39
874
887
ts-charge: O L L-C C C-R R Qt
875
888
ts-charge: 0.576 65.398 0.520 87.626 0.707 65.398 220.226
876
transiesta: 2 -18002.3011 -18073.0211 -18073.0287 2.66772 -2.7999
877
ts-charge: O L L-C C C-R R Qt
878
ts-charge: 0.576 65.398 0.620 87.352 0.599 65.398 219.943
879
transiesta: 3 -18090.2083 -18090.5507 -18090.5584 0.12676 -2.7999
880
ts-charge: O L L-C C C-R R Qt
881
ts-charge: 0.576 65.398 0.626 87.406 0.596 65.398 220.001
882
transiesta: 4 -18091.0169 -18090.8346 -18090.8423 0.04486 -2.7999
883
ts-charge: O L L-C C C-R R Qt
884
ts-charge: 0.576 65.398 0.627 87.398 0.593 65.398 219.991
885
transiesta: 5 -18090.7502 -18090.7888 -18090.7965 0.02917 -2.7999
889
transiesta: 2 -18002.2424 -18073.0079 -18073.0156 2.66845 -2.8000
890
ts-charge: O L L-C C C-R R Qt
891
ts-charge: 0.576 65.398 0.620 87.351 0.599 65.398 219.943
892
transiesta: 3 -18090.1974 -18090.5407 -18090.5483 0.12764 -2.8000
893
ts-charge: O L L-C C C-R R Qt
894
ts-charge: 0.576 65.398 0.626 87.407 0.596 65.398 220.002
895
transiesta: 4 -18091.0281 -18090.8359 -18090.8435 0.04488 -2.8000
896
ts-charge: O L L-C C C-R R Qt
897
ts-charge: 0.576 65.398 0.627 87.399 0.593 65.398 219.991
898
transiesta: 5 -18090.7502 -18090.7893 -18090.7970 0.02919 -2.8000
886
899
ts-charge: O L L-C C C-R R Qt
887
900
ts-charge: 0.576 65.398 0.630 87.391 0.588 65.398 219.981
888
transiesta: 6 -18090.6958 -18090.7431 -18090.7507 0.01252 -2.7999
901
transiesta: 6 -18090.6942 -18090.7424 -18090.7501 0.01280 -2.8000
889
902
ts-charge: O L L-C C C-R R Qt
890
903
ts-charge: 0.576 65.398 0.629 87.401 0.591 65.398 219.994
891
transiesta: 7 -18090.6847 -18090.7220 -18090.7296 0.01672 -2.7999
892
ts-charge: O L L-C C C-R R Qt
893
ts-charge: 0.576 65.398 0.629 87.402 0.598 65.398 220.001
894
transiesta: 8 -18091.0316 -18090.8804 -18090.8881 0.01569 -2.7999
895
ts-charge: O L L-C C C-R R Qt
896
ts-charge: 0.576 65.398 0.627 87.388 0.599 65.398 219.987
897
transiesta: 9 -18090.7778 -18090.8220 -18090.8297 0.00860 -2.7999
898
ts-charge: O L L-C C C-R R Qt
899
ts-charge: 0.576 65.398 0.627 87.392 0.600 65.398 219.992
900
transiesta: 10 -18090.8673 -18090.8474 -18090.8551 0.00155 -2.7999
901
ts-charge: O L L-C C C-R R Qt
902
ts-charge: 0.576 65.398 0.627 87.391 0.600 65.398 219.991
903
transiesta: 11 -18090.8449 -18090.8458 -18090.8535 0.00111 -2.7999
904
ts-charge: O L L-C C C-R R Qt
905
ts-charge: 0.576 65.398 0.627 87.391 0.600 65.398 219.991
906
transiesta: 12 -18090.8472 -18090.8465 -18090.8542 0.00114 -2.7999
907
ts-charge: O L L-C C C-R R Qt
908
ts-charge: 0.576 65.398 0.627 87.391 0.600 65.398 219.991
909
transiesta: 13 -18090.8438 -18090.8450 -18090.8527 0.00132 -2.7999
910
ts-charge: O L L-C C C-R R Qt
911
ts-charge: 0.576 65.398 0.628 87.391 0.600 65.398 219.991
912
transiesta: 14 -18090.8455 -18090.8453 -18090.8529 0.00128 -2.7999
913
ts-charge: O L L-C C C-R R Qt
914
ts-charge: 0.576 65.398 0.628 87.390 0.600 65.398 219.991
915
transiesta: 15 -18090.8536 -18090.8494 -18090.8571 0.00108 -2.7999
916
ts-charge: O L L-C C C-R R Qt
917
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
918
transiesta: 16 -18090.8813 -18090.8659 -18090.8736 0.00046 -2.7999
919
ts-charge: O L L-C C C-R R Qt
920
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
921
transiesta: 17 -18090.8661 -18090.8660 -18090.8737 0.00037 -2.7999
922
ts-charge: O L L-C C C-R R Qt
923
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
924
transiesta: 18 -18090.8668 -18090.8664 -18090.8741 0.00032 -2.7999
925
ts-charge: O L L-C C C-R R Qt
926
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
927
transiesta: 19 -18090.8713 -18090.8690 -18090.8767 0.00022 -2.7999
928
ts-charge: O L L-C C C-R R Qt
929
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
930
transiesta: 20 -18090.8671 -18090.8680 -18090.8757 0.00021 -2.7999
931
ts-charge: O L L-C C C-R R Qt
932
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
933
transiesta: 21 -18090.8674 -18090.8676 -18090.8753 0.00023 -2.7999
934
ts-charge: O L L-C C C-R R Qt
935
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
936
transiesta: 22 -18090.8671 -18090.8673 -18090.8750 0.00022 -2.7999
937
ts-charge: O L L-C C C-R R Qt
938
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
939
transiesta: 23 -18090.8690 -18090.8682 -18090.8759 0.00021 -2.7999
940
ts-charge: O L L-C C C-R R Qt
941
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
942
transiesta: 24 -18090.8674 -18090.8678 -18090.8755 0.00015 -2.7999
943
ts-charge: O L L-C C C-R R Qt
944
ts-charge: 0.576 65.398 0.628 87.390 0.602 65.398 219.992
945
transiesta: 25 -18090.8631 -18090.8653 -18090.8730 0.00009 -2.7999
904
transiesta: 7 -18090.7252 -18090.7422 -18090.7499 0.01681 -2.8000
905
ts-charge: O L L-C C C-R R Qt
906
ts-charge: 0.576 65.398 0.629 87.401 0.599 65.398 220.000
907
transiesta: 8 -18091.0099 -18090.8791 -18090.8868 0.01409 -2.8000
908
ts-charge: O L L-C C C-R R Qt
909
ts-charge: 0.576 65.398 0.628 87.389 0.599 65.398 219.988
910
transiesta: 9 -18090.7966 -18090.8318 -18090.8395 0.00628 -2.8000
911
ts-charge: O L L-C C C-R R Qt
912
ts-charge: 0.576 65.398 0.628 87.392 0.600 65.398 219.992
913
transiesta: 10 -18090.8614 -18090.8485 -18090.8561 0.00148 -2.8000
914
ts-charge: O L L-C C C-R R Qt
915
ts-charge: 0.576 65.398 0.627 87.391 0.600 65.398 219.991
916
transiesta: 11 -18090.8446 -18090.8462 -18090.8538 0.00114 -2.8000
917
ts-charge: O L L-C C C-R R Qt
918
ts-charge: 0.576 65.398 0.627 87.391 0.600 65.398 219.991
919
transiesta: 12 -18090.8460 -18090.8460 -18090.8537 0.00121 -2.8000
920
ts-charge: O L L-C C C-R R Qt
921
ts-charge: 0.576 65.398 0.628 87.391 0.600 65.398 219.991
922
transiesta: 13 -18090.8449 -18090.8454 -18090.8531 0.00122 -2.8000
923
ts-charge: O L L-C C C-R R Qt
924
ts-charge: 0.576 65.398 0.628 87.391 0.600 65.398 219.991
925
transiesta: 14 -18090.8478 -18090.8466 -18090.8543 0.00134 -2.8000
926
ts-charge: O L L-C C C-R R Qt
927
ts-charge: 0.576 65.398 0.628 87.390 0.601 65.398 219.991
928
transiesta: 15 -18090.8555 -18090.8510 -18090.8586 0.00102 -2.8000
929
ts-charge: O L L-C C C-R R Qt
930
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
931
transiesta: 16 -18090.8736 -18090.8627 -18090.8704 0.00043 -2.8000
932
ts-charge: O L L-C C C-R R Qt
933
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
934
transiesta: 17 -18090.8653 -18090.8641 -18090.8718 0.00033 -2.8000
935
ts-charge: O L L-C C C-R R Qt
936
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
937
transiesta: 18 -18090.8668 -18090.8656 -18090.8733 0.00021 -2.8000
938
ts-charge: O L L-C C C-R R Qt
939
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
940
transiesta: 19 -18090.8688 -18090.8673 -18090.8750 0.00022 -2.8000
941
ts-charge: O L L-C C C-R R Qt
942
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
943
transiesta: 20 -18090.8658 -18090.8664 -18090.8741 0.00023 -2.8000
944
ts-charge: O L L-C C C-R R Qt
945
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
946
transiesta: 21 -18090.8688 -18090.8677 -18090.8753 0.00015 -2.8000
947
ts-charge: O L L-C C C-R R Qt
948
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
949
transiesta: 22 -18090.8675 -18090.8676 -18090.8753 0.00014 -2.8000
950
ts-charge: O L L-C C C-R R Qt
951
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
952
transiesta: 23 -18090.8676 -18090.8676 -18090.8753 0.00015 -2.8000
953
ts-charge: O L L-C C C-R R Qt
954
ts-charge: 0.576 65.398 0.628 87.389 0.602 65.398 219.992
955
transiesta: 24 -18090.8660 -18090.8668 -18090.8745 0.00010 -2.8000
946
956
947
957
SCF Convergence by dMax criterion
948
max |H_out - H_in| (eV): 0.00122631
949
SCF cycle converged after 25 iterations
958
max |H_out - H_in| (eV): 0.00133907
959
SCF cycle converged after 24 iterations
950
960
951
961
Using DM_out to compute the final energy and forces
952
962
953
siesta: E_KS(eV) = -18090.8653
963
siesta: E_KS(eV) = -18090.8668
954
964
955
siesta: E_KS - E_eggbox = -18090.8653
965
siesta: E_KS - E_eggbox = -18090.8668
956
966
957
967
siesta: Atomic forces (eV/Ang):
958
968
----------------------------------------
959
Tot 0.000343 0.000066 0.334054
960
----------------------------------------
961
Max 0.611885
962
Res 0.170681 sqrt( Sum f_i^2 / 3N )
963
----------------------------------------
964
Max 0.611885 constrained
965
966
Stress-tensor-Voigt (kbar): 42.13 42.24 26.93 0.01 0.08 -0.01
967
(Free)E + p*V (eV/cell) -18101.5066
968
Target enthalpy (eV/cell) -18090.8730
969
969
Tot 0.000343 0.000066 0.334041
970
----------------------------------------
971
Max 0.611803
972
Res 0.170656 sqrt( Sum f_i^2 / 3N )
973
----------------------------------------
974
Max 0.611803 constrained
975
976
Stress-tensor-Voigt (kbar): 41.96 42.07 26.78 0.01 0.08 -0.01
977
(Free)E + p*V (eV/cell) -18101.4617
978
Target enthalpy (eV/cell) -18090.8745
979
970
980
mulliken: Atomic and Orbital Populations:
971
981
972
982
Species: Au
1019
1029
coxmol: Writing XMOL coordinates into file au_111_capacitor.xyz
1020
1030
1021
1031
siesta: Program's energy decomposition (eV):
1022
siesta: Ebs = -1527.860825
1032
siesta: Ebs = -1527.879046
1023
1033
siesta: Eions = 23424.498348
1024
siesta: Ena = 1167.255822
1025
siesta: Ekin = 12732.029861
1026
siesta: Enl = -5901.977302
1027
siesta: DEna = 155.286805
1028
siesta: DUscf = 7.643545
1034
siesta: Ena = 1167.255813
1035
siesta: Ekin = 12732.046662
1036
siesta: Enl = -5901.987365
1037
siesta: DEna = 155.281733
1038
siesta: DUscf = 7.643104
1029
1039
siesta: DUext = 0.000000
1030
siesta: Exc = -2826.605732
1040
siesta: Exc = -2826.608406
1031
1041
siesta: eta*DQ = 0.000000
1032
1042
siesta: Emadel = 0.000000
1033
1043
siesta: Emeta = 0.000000
1034
1044
siesta: Emolmec = 0.000000
1035
1045
siesta: Ekinion = 0.000000
1036
siesta: Eharris = -18090.863061
1037
siesta: Etot = -18090.865349
1038
siesta: FreeEng = -18090.873023
1046
siesta: Eharris = -18090.866044
1047
siesta: Etot = -18090.866807
1048
siesta: FreeEng = -18090.874480
1039
1049
1040
1050
siesta: Final energy (eV):
1041
siesta: Band Struct. = -1527.860825
1042
siesta: Kinetic = 12732.029861
1043
siesta: Hartree = 43363.352477
1051
siesta: Band Struct. = -1527.879046
1052
siesta: Kinetic = 12732.046662
1053
siesta: Hartree = 43363.336477
1044
1054
siesta: Ext. field = 0.000000
1045
siesta: Exch.-corr. = -2826.605732
1046
siesta: Ion-electron = -97285.515440
1047
siesta: Ion-ion = 25925.873486
1055
siesta: Exch.-corr. = -2826.608406
1056
siesta: Ion-electron = -97285.515018
1057
siesta: Ion-ion = 25925.873477
1048
1058
siesta: Ekinion = 0.000000
1049
siesta: Total = -18090.865349
1059
siesta: Total = -18090.866807
1050
1060
1051
1061
siesta: Atomic forces (eV/Ang):
1052
siesta: 1 0.000004 0.000006 0.148470
1053
siesta: 2 0.000004 0.000006 0.148470
1054
siesta: 3 0.004128 -0.000872 0.009384
1055
siesta: 4 0.004128 -0.000872 0.009384
1056
siesta: 5 0.012402 -0.014692 0.429435
1057
siesta: 6 0.012402 -0.014692 0.429435
1058
siesta: 7 -0.013005 0.014445 -0.611885
1059
siesta: 8 -0.013005 0.014445 -0.611885
1060
siesta: 9 -0.003316 0.001081 -0.027990
1061
siesta: 10 -0.003316 0.001081 -0.027990
1062
siesta: 11 -0.000424 -0.000986 0.029432
1063
siesta: 12 -0.000424 -0.000986 0.029432
1064
siesta: 13 -0.002243 0.022649 -0.269399
1065
siesta: 14 -0.002243 0.022649 -0.269399
1066
siesta: 15 -0.000471 -0.022088 0.462620
1067
siesta: 16 -0.000471 -0.022088 0.462620
1068
siesta: 17 0.003098 0.000493 0.036985
1069
siesta: 18 0.003098 0.000493 0.036985
1070
siesta: 19 -0.000001 -0.000003 -0.040025
1071
siesta: 20 -0.000001 -0.000003 -0.040025
1062
siesta: 1 0.000004 0.000006 0.148533
1063
siesta: 2 0.000004 0.000006 0.148533
1064
siesta: 3 0.004122 -0.000867 0.009424
1065
siesta: 4 0.004122 -0.000867 0.009424
1066
siesta: 5 0.012357 -0.014676 0.429453
1067
siesta: 6 0.012357 -0.014676 0.429453
1068
siesta: 7 -0.012959 0.014427 -0.611803
1069
siesta: 8 -0.012959 0.014427 -0.611803
1070
siesta: 9 -0.003310 0.001077 -0.027137
1071
siesta: 10 -0.003310 0.001077 -0.027137
1072
siesta: 11 -0.000422 -0.000985 0.028525
1073
siesta: 12 -0.000422 -0.000985 0.028525
1074
siesta: 13 -0.002228 0.022645 -0.269424
1075
siesta: 14 -0.002228 0.022645 -0.269424
1076
siesta: 15 -0.000485 -0.022081 0.462500
1077
siesta: 16 -0.000485 -0.022081 0.462500
1078
siesta: 17 0.003094 0.000490 0.037053
1079
siesta: 18 0.003094 0.000490 0.037053
1080
siesta: 19 -0.000001 -0.000003 -0.040104
1081
siesta: 20 -0.000001 -0.000003 -0.040104
1072
1082
siesta: ----------------------------------------
1073
siesta: Tot 0.000343 0.000066 0.334054
1083
siesta: Tot 0.000343 0.000066 0.334041
1074
1084
1075
1085
siesta: Stress tensor (static) (eV/Ang**3):
1076
siesta: 0.026297 0.000016 0.000184
1077
siesta: 0.000006 0.026366 0.000028
1078
siesta: -0.000005 0.000051 0.016808
1086
siesta: 0.026191 0.000016 0.000184
1087
siesta: 0.000005 0.026260 0.000028
1088
siesta: -0.000005 0.000052 0.016717
1079
1089
1080
1090
siesta: Cell volume = 459.191485 Ang**3
1081
1091
1082
1092
siesta: Pressure (static):
1083
1093
siesta: Solid Molecule Units
1084
siesta: -0.00025221 -0.00026306 Ry/Bohr**3
1085
siesta: -0.02315708 -0.02415311 eV/Ang**3
1086
siesta: -37.10214142 -38.69796194 kBar
1087
(Free)E+ p_basis*V_orbitals = -18077.014550
1088
(Free)Eharris+ p_basis*V_orbitals = -18077.012262
1094
siesta: -0.00025111 -0.00026177 Ry/Bohr**3
1095
siesta: -0.02305620 -0.02403445 eV/Ang**3
1096
siesta: -36.94051039 -38.50784987 kBar
1097
(Free)E+ p_basis*V_orbitals = -18077.016007
1098
(Free)Eharris+ p_basis*V_orbitals = -18077.015244
1089
1099
1090
dhscf: Vacuum level (max, mean) = 2.389956 2.207149 eV
1091
>> End of run: 3-OCT-2015 4:57:34
1100
dhscf: Vacuum level (max, mean) = 2.389875 2.207512 eV
1101
>> End of run: 13-JUN-2018 22:48:03
1102
Job completed
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Version: 2.0.1