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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_100_repetition_0.25V/au_100.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
9
* Running on 4 nodes in parallel
10
>> Start of run: 3-OCT-2015 3:22:06
10
* Running on 8 nodes in parallel
11
>> Start of run: 13-JUN-2018 22:23:20
11
12
12
13
***********************
13
14
* WELCOME TO SIESTA *
259
260
qyuk: 0.0000
260
261
qwid: 0.10000E-01
261
262
rcs: 0.0000
262
lambdas: 1.00000
263
lambdas: 1.0000
263
264
L=1 Nsemic=0 Cnfigmx=6
264
265
L=2 Nsemic=0 Cnfigmx=5
265
266
n=1 nzeta=1 polorb=0
270
271
qyuk: 0.0000
271
272
qwid: 0.10000E-01
272
273
rcs: 0.0000
273
lambdas: 1.00000
274
lambdas: 1.0000
274
275
-------------------------------------------------------------------------------
275
276
L=0 Nkbl=1 erefs: 0.17977+309
276
277
L=1 Nkbl=1 erefs: 0.17977+309
530
531
redata: Number of Atomic Species = 1
531
532
redata: Charge density info will appear in .RHO file
532
533
redata: Write Mulliken Pop. = Atomic and Orbital charges
533
redata: Mesh Cutoff = 100.0000 Ry
534
redata: Matel table size (NRTAB) = 1024
535
redata: Mesh Cutoff = 100.0000 Ry
534
536
redata: Net charge of the system = 0.0000 |e|
535
537
redata: Min. number of SCF Iter = 0
536
538
redata: Max. number of SCF Iter = 300
563
565
* ProcessorY, Blocksize: 2 24
564
566
565
567
566
* Orbital distribution balance (max,min): 264 240
568
* Orbital distribution balance (max,min): 144 120
567
569
568
570
k-point displ. along 1 input, could be: 0.00 0.50
569
571
k-point displ. along 2 input, could be: 0.00 0.50
609
611
ts_read_options: **************************************************************
610
612
611
613
************************ Begin: TS CHECKS AND WARNINGS ************************
614
NOTICE: Non-equilibrium energy contour points are not
615
divisable by the number of nodes.
616
Better scalability is achieved by changing:
617
- TS.ComplexContour.NVolt
618
Used non-equilibrium # of energy points : 20
619
Optimal non-equilibrium # of energy points: 24 � i* 8
620
621
NOTICE: Total energy contour points are not
622
divisable by the number of nodes.
623
Used # of energy points : 92
624
Optimal # of energy points: 96 � i* 8
625
612
626
************************ End: TS CHECKS AND WARNINGS **************************
613
627
614
628
k-point displ. along 1 input, could be: 0.00 0.50
615
629
k-point displ. along 2 input, could be: 0.00 0.50
616
630
Kpoints in: 4 . Kpoints trimmed: 4
737
751
# 4.3255800 7.2093000 30.5865000 #
738
752
# 7.2093000 7.2093000 30.5865000 #
739
753
##############################################
740
754
741
755
transiesta: contour integration path:
742
756
Type Re(c)[eV] Im(c)[eV] Re(weight) Im(weight)
743
757
Left equilibrium:
744
resi : 0.12500 0.08121 0.000000000 -0.011938052
745
resi : 0.12500 0.24364 0.000000000 -0.011938052
746
resi : 0.12500 0.40607 0.000000000 -0.011938052
747
resi : 0.12500 0.56849 0.000000000 -0.011938052
748
resi : 0.12500 0.73092 0.000000000 -0.011938052
749
resi : 0.12500 0.89335 0.000000000 -0.011938052
758
resi : 0.12500 0.08121 -0.000000000 -0.011938052
759
resi : 0.12500 0.24364 -0.000000000 -0.011938052
760
resi : 0.12500 0.40607 -0.000000000 -0.011938052
761
resi : 0.12500 0.56849 -0.000000000 -0.011938052
762
resi : 0.12500 0.73092 -0.000000000 -0.011938052
763
resi : 0.12500 0.89335 -0.000000000 -0.011938052
750
764
fermi : 0.35748 0.97456 0.000001810 0.000000000
751
765
fermi : 0.20598 0.97456 0.000353799 0.000000000
752
766
fermi : 0.11127 0.97456 0.003920956 0.000000000
778
792
circle : -40.67690 0.79296 0.002572042 0.065765810
779
793
circle : -40.69184 0.15105 0.000211927 0.028467907
780
794
Right equilibrium:
781
resi : -0.12500 0.08121 0.000000000 -0.011938052
782
resi : -0.12500 0.24364 0.000000000 -0.011938052
783
resi : -0.12500 0.40607 0.000000000 -0.011938052
784
resi : -0.12500 0.56849 0.000000000 -0.011938052
785
resi : -0.12500 0.73092 0.000000000 -0.011938052
786
resi : -0.12500 0.89335 0.000000000 -0.011938052
795
resi : -0.12500 0.08121 -0.000000000 -0.011938052
796
resi : -0.12500 0.24364 -0.000000000 -0.011938052
797
resi : -0.12500 0.40607 -0.000000000 -0.011938052
798
resi : -0.12500 0.56849 -0.000000000 -0.011938052
799
resi : -0.12500 0.73092 -0.000000000 -0.011938052
800
resi : -0.12500 0.89335 -0.000000000 -0.011938052
787
801
fermi : 0.10748 0.97456 0.000001810 0.000000000
788
802
fermi : -0.04402 0.97456 0.000353799 0.000000000
789
803
fermi : -0.13873 0.97456 0.003920956 0.000000000
835
849
gaussF : 0.15694 0.00001 0.000589430 0.000000000
836
850
gaussF : 0.19250 0.00001 0.000170781 0.000000000
837
851
gaussF : 0.22050 0.00001 0.000034771 0.000000000
838
852
839
853
840
854
Creating Green's function file for: left
841
855
Left unit cell (Ang):
967
981
Left : GF orbitals / Expanded orbitals : 36 / 324
968
982
Right: GF atoms / Expanded atoms : 4 / 36
969
983
Right: GF orbitals / Expanded orbitals : 36 / 324
970
984
971
985
Naive supercell factors: 3 3 1
972
986
973
987
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
993
1007
TRANSIESTA: No TS-DensityMatrix file found
994
1008
TRANSIESTA: Initialization runs using diagon
995
1009
New grid distribution: 1
996
1 1: 27 1: 14 1: 50
997
2 1: 27 1: 14 51: 100
998
3 1: 27 15: 27 1: 50
999
4 1: 27 15: 27 51: 100
1010
1 1: 27 1: 14 1: 25
1011
2 1: 27 1: 14 26: 50
1012
3 1: 27 1: 14 51: 75
1013
4 1: 27 1: 14 76: 100
1014
5 1: 27 15: 27 1: 25
1015
6 1: 27 15: 27 26: 50
1016
7 1: 27 15: 27 51: 75
1017
8 1: 27 15: 27 76: 100
1000
1018
1001
1019
InitMesh: MESH = 54 x 54 x 200 = 583200
1002
1020
InitMesh: (bp) = 27 x 27 x 100 = 72900
1003
1021
InitMesh: Mesh cutoff (required, used) = 100.000 103.859 Ry
1004
ExtMesh (bp) on 0 = 75 x 62 x 98 = 455700
1022
ExtMesh (bp) on 0 = 75 x 62 x 73 = 339450
1005
1023
New grid distribution: 2
1006
1 1: 27 1: 27 19: 63
1007
2 1: 27 1: 27 64: 82
1008
3 1: 27 1: 27 1: 18
1009
4 1: 27 1: 27 83: 100
1024
1 1: 27 1: 14 1: 18
1025
2 1: 27 1: 13 19: 63
1026
3 1: 27 15: 27 1: 18
1027
4 1: 27 1: 14 83: 100
1028
5 1: 27 1: 13 64: 82
1029
6 1: 27 14: 27 19: 63
1030
7 1: 27 14: 27 64: 82
1031
8 1: 27 15: 27 83: 100
1010
1032
New grid distribution: 3
1011
1 1: 27 1: 27 26: 51
1012
2 1: 27 1: 27 52: 76
1013
3 1: 27 1: 27 1: 25
1014
4 1: 27 1: 27 77: 100
1033
1 1: 27 1: 14 1: 25
1034
2 1: 27 1: 13 52: 76
1035
3 1: 27 14: 27 52: 76
1036
4 1: 27 1: 14 77: 100
1037
5 1: 27 1: 13 26: 51
1038
6 1: 27 14: 27 26: 51
1039
7 1: 27 15: 27 1: 25
1040
8 1: 27 15: 27 77: 100
1015
1041
Setting up quadratic distribution...
1016
ExtMesh (bp) on 0 = 75 x 75 x 93 = 523125
1017
PhiOnMesh: Number of (b)points on node 0 = 32805
1018
PhiOnMesh: nlist on node 0 = 1510850
1019
1042
ExtMesh (bp) on 0 = 75 x 62 x 66 = 306900
1043
PhiOnMesh: Number of (b)points on node 0 = 6804
1044
PhiOnMesh: nlist on node 0 = 603963
1045
1020
1046
ts_voltage: Bias 0.250 V
1021
1047
ts_voltage: In unit cell direction = { 0.000, 0.000, 1.000}
1022
1048
1023
1049
stepf: Fermi-Dirac step function
1024
1050
1025
1051
siesta: Program's energy decomposition (eV):
1026
siesta: Ebs = 19211.935713
1052
siesta: Ebs = 19212.211291
1027
1053
siesta: Eions = 106428.788183
1028
siesta: Ena = 385.354664
1029
siesta: Ekin = 71439.585242
1030
siesta: Enl = -46038.605114
1031
siesta: DEna = 166.581003
1032
siesta: DUscf = 281.732917
1054
siesta: Ena = 385.361141
1055
siesta: Ekin = 71439.798292
1056
siesta: Enl = -46038.739356
1057
siesta: DEna = 166.573288
1058
siesta: DUscf = 281.727738
1033
1059
siesta: DUext = 0.000000
1034
siesta: Exc = -80125.865728
1060
siesta: Exc = -80125.903469
1035
1061
siesta: eta*DQ = 0.000000
1036
1062
siesta: Emadel = 0.000000
1037
1063
siesta: Emeta = 0.000000
1038
1064
siesta: Emolmec = 0.000000
1039
1065
siesta: Ekinion = 0.000000
1040
siesta: Eharris = -159815.176421
1041
siesta: Etot = -160320.005200
1042
siesta: FreeEng = -160320.098686
1066
siesta: Eharris = -159815.098825
1067
siesta: Etot = -160319.970550
1068
siesta: FreeEng = -160320.064055
1043
1069
1044
1070
scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1045
scf: 1 -159815.1764 -160320.0052 -160320.0987 5.55020 -1.9561
1046
timer: Routine,Calls,Time,% = IterSCF 1 46.128 69.69
1047
scf: 2 -156826.3096 -159514.6690 -159514.7896 12.52590 -0.8774
1048
scf: 3 -160665.8403 -160494.4219 -160494.5538 1.21073 -1.8165
1049
scf: 4 -160509.6687 -160510.4320 -160510.5993 0.28799 -2.0294
1050
scf: 5 -160499.5346 -160509.6105 -160509.7308 0.52692 -1.9327
1051
scf: 6 -160510.8828 -160510.7680 -160510.8851 0.43770 -1.9349
1052
scf: 7 -160520.9019 -160517.1585 -160517.2953 0.22951 -2.0376
1053
scf: 8 -160522.0436 -160519.6616 -160519.7989 0.23262 -2.0971
1054
scf: 9 -160529.3649 -160526.6691 -160526.8085 0.33045 -2.5395
1055
scf: 10 -160525.6822 -160526.7116 -160526.8479 0.08087 -2.3697
1056
scf: 11 -160527.8693 -160527.3517 -160527.4893 0.03217 -2.4503
1057
scf: 12 -160527.3854 -160527.3867 -160527.5245 0.03545 -2.4604
1058
scf: 13 -160527.5483 -160527.4825 -160527.6211 0.03510 -2.4743
1059
scf: 14 -160527.5303 -160527.5092 -160527.6480 0.01272 -2.4790
1060
scf: 15 -160527.5285 -160527.5194 -160527.6581 0.01196 -2.4838
1061
scf: 16 -160527.5368 -160527.5292 -160527.6676 0.00487 -2.4889
1062
scf: 17 -160527.5307 -160527.5300 -160527.6683 0.00605 -2.4897
1063
scf: 18 -160527.5301 -160527.5302 -160527.6686 0.00693 -2.4901
1064
scf: 19 -160527.5306 -160527.5306 -160527.6690 0.00450 -2.4920
1065
scf: 20 -160527.5318 -160527.5312 -160527.6696 0.00402 -2.4931
1066
scf: 21 -160527.5340 -160527.5330 -160527.6712 0.00368 -2.4978
1067
scf: 22 -160527.5316 -160527.5323 -160527.6706 0.00443 -2.4985
1068
scf: 23 -160527.5342 -160527.5333 -160527.6715 0.00342 -2.4988
1069
scf: 24 -160527.5335 -160527.5335 -160527.6716 0.00389 -2.5017
1070
scf: 25 -160527.5341 -160527.5339 -160527.6720 0.00355 -2.5011
1071
scf: 26 -160527.5349 -160527.5344 -160527.6725 0.00139 -2.5014
1072
scf: 27 -160527.5362 -160527.5354 -160527.6733 0.00130 -2.5000
1073
scf: 28 -160527.5359 -160527.5357 -160527.6736 0.00088 -2.4998
1074
scf: 29 -160527.5357 -160527.5357 -160527.6737 0.00046 -2.4999
1075
scf: 30 -160527.5357 -160527.5357 -160527.6737 0.00048 -2.4996
1076
scf: 31 -160527.5357 -160527.5357 -160527.6737 0.00040 -2.4994
1077
scf: 32 -160527.5357 -160527.5357 -160527.6737 0.00016 -2.4991
1078
scf: 33 -160527.5357 -160527.5357 -160527.6737 0.00007 -2.4991
1071
scf: 1 -159815.0988 -160319.9706 -160320.0641 5.55022 -1.9561
1072
timer: Routine,Calls,Time,% = IterSCF 1 10.703 52.84
1073
scf: 2 -156825.9328 -159514.5356 -159514.6562 12.52658 -0.8773
1074
scf: 3 -160665.8212 -160494.3864 -160494.5183 1.21079 -1.8165
1075
scf: 4 -160509.6274 -160510.3972 -160510.5645 0.28783 -2.0294
1076
scf: 5 -160499.4945 -160509.5748 -160509.6951 0.52706 -1.9327
1077
scf: 6 -160510.8455 -160510.7317 -160510.8488 0.43786 -1.9348
1078
scf: 7 -160520.8678 -160517.1237 -160517.2605 0.22954 -2.0376
1079
scf: 8 -160522.0082 -160519.6265 -160519.7638 0.23264 -2.0971
1080
scf: 9 -160529.3330 -160526.6348 -160526.7742 0.33037 -2.5394
1081
scf: 10 -160525.6473 -160526.6766 -160526.8129 0.08085 -2.3697
1082
scf: 11 -160527.8342 -160527.3167 -160527.4543 0.03218 -2.4503
1083
scf: 12 -160527.3502 -160527.3516 -160527.4893 0.03545 -2.4603
1084
scf: 13 -160527.5132 -160527.4474 -160527.5860 0.03510 -2.4743
1085
scf: 14 -160527.4952 -160527.4742 -160527.6129 0.01273 -2.4790
1086
scf: 15 -160527.4934 -160527.4843 -160527.6230 0.01195 -2.4838
1087
scf: 16 -160527.5017 -160527.4941 -160527.6325 0.00487 -2.4889
1088
scf: 17 -160527.4956 -160527.4949 -160527.6332 0.00605 -2.4896
1089
scf: 18 -160527.4950 -160527.4951 -160527.6335 0.00693 -2.4901
1090
scf: 19 -160527.4955 -160527.4955 -160527.6339 0.00450 -2.4919
1091
scf: 20 -160527.4967 -160527.4961 -160527.6345 0.00402 -2.4931
1092
scf: 21 -160527.4989 -160527.4979 -160527.6361 0.00367 -2.4978
1093
scf: 22 -160527.4965 -160527.4972 -160527.6355 0.00442 -2.4984
1094
scf: 23 -160527.4991 -160527.4982 -160527.6364 0.00342 -2.4988
1095
scf: 24 -160527.4984 -160527.4984 -160527.6365 0.00388 -2.5017
1096
scf: 25 -160527.4990 -160527.4988 -160527.6369 0.00355 -2.5011
1097
scf: 26 -160527.4998 -160527.4994 -160527.6374 0.00139 -2.5013
1098
scf: 27 -160527.5011 -160527.5003 -160527.6383 0.00130 -2.5000
1099
scf: 28 -160527.5008 -160527.5006 -160527.6385 0.00088 -2.4997
1100
scf: 29 -160527.5006 -160527.5006 -160527.6386 0.00046 -2.4999
1101
scf: 30 -160527.5006 -160527.5006 -160527.6386 0.00048 -2.4996
1102
scf: 31 -160527.5006 -160527.5006 -160527.6386 0.00040 -2.4994
1103
scf: 32 -160527.5006 -160527.5006 -160527.6386 0.00016 -2.4991
1104
scf: 33 -160527.5006 -160527.5006 -160527.6386 0.00007 -2.4991
1079
1105
1080
1106
SCF Convergence by dMax criterion
1081
max |H_out - H_in| (eV): 0.00099492
1107
max |H_out - H_in| (eV): 0.00099637
1082
1108
SCF cycle converged after 33 iterations
1083
1109
1084
1110
************************
1089
1115
1090
1116
transiesta: Total elements / Updated elements : 1226352 / 187524
1091
1117
1092
Efermi from SIESTA : -2.49913
1118
Efermi from SIESTA : -2.49910
1093
1119
Total charge [Qt0] : 1232.00000
1094
Charge in update region [Qc] : 436.14157
1095
Charge outside update region [Qcn] : 795.85843
1096
Left electrode [L] : 392.14870
1097
Left electrode/device [L-C] : 3.86784
1098
Device [C] : 436.14157
1099
Device/right electrode [C-R] : 3.86788
1100
Right electrode [R] : 392.14863
1101
Other [O] : 3.82538
1120
Charge in update region [Qc] : 436.14185
1121
Charge outside update region [Qcn] : 795.85815
1122
Left electrode [L] : 392.14875
1123
Left electrode/device [L-C] : 3.86771
1124
Device [C] : 436.14185
1125
Device/right electrode [C-R] : 3.86774
1126
Right electrode [R] : 392.14868
1127
Other [O] : 3.82527
1102
1128
1103
1129
Reading GF file, with title:
1104
/home/albertog/code/SIESTA/trunk-ag/TS_ParIntel/Tests/TranSiesta-TBTrans/ts_au_100_repetition_0.25V/work/Scat_au_100/au_100.TSGFL
1130
au_100.TSGFL
1105
1131
Title: 'Generated GF file'
1106
1132
1107
1133
Reading GF file, with title:
1108
/home/albertog/code/SIESTA/trunk-ag/TS_ParIntel/Tests/TranSiesta-TBTrans/ts_au_100_repetition_0.25V/work/Scat_au_100/au_100.TSGFR
1134
au_100.TSGFR
1109
1135
Title: 'Generated GF file'
1110
1136
1111
1137
ts-charge: O L L-C C C-R R Qt
1112
1138
ts-charge: 3.825 392.149 3.868 436.182 3.868 392.149 1232.040
1113
1139
1114
1140
siesta: Program's energy decomposition (eV):
1115
siesta: Ebs = -8767.818872
1141
siesta: Ebs = -8768.012807
1116
1142
siesta: Eions = 106428.788183
1117
siesta: Ena = 385.354664
1118
siesta: Ekin = 73195.402030
1119
siesta: Enl = -47374.092623
1120
siesta: DEna = 105.031184
1121
siesta: DUscf = 42.154309
1143
siesta: Ena = 385.361141
1144
siesta: Ekin = 73195.569202
1145
siesta: Enl = -47374.192999
1146
siesta: DEna = 105.025333
1147
siesta: DUscf = 42.151376
1122
1148
siesta: DUext = 0.000000
1123
siesta: Exc = -80451.935480
1149
siesta: Exc = -80451.964001
1124
1150
siesta: eta*DQ = 0.000000
1125
1151
siesta: Emadel = 0.000000
1126
1152
siesta: Emeta = 0.000000
1127
1153
siesta: Emolmec = 0.000000
1128
1154
siesta: Ekinion = 0.000000
1129
siesta: Eharris = -160525.018277
1130
siesta: Etot = -160526.874099
1131
siesta: FreeEng = -160527.012101
1155
siesta: Eharris = -160524.981377
1156
siesta: Etot = -160526.838131
1157
siesta: FreeEng = -160526.976138
1132
1158
1133
1159
transiesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
1134
transiesta: 1 -160525.0183 -160526.8741 -160527.0121 0.24960 -2.4991
1135
timer: Routine,Calls,Time,% = TS 1 189.214 11.64
1136
timer: Routine,Calls,Time,% = TS_calc 2 189.179 11.64
1137
ts-charge: O L L-C C C-R R Qt
1138
ts-charge: 3.825 392.149 3.868 436.367 3.868 392.149 1232.226
1139
transiesta: 2 -160514.8047 -160525.0720 -160525.2100 0.50194 -2.4991
1140
ts-charge: O L L-C C C-R R Qt
1141
ts-charge: 3.825 392.149 3.868 435.987 3.868 392.149 1231.846
1142
transiesta: 3 -160526.3655 -160527.2866 -160527.4246 0.05014 -2.4991
1143
ts-charge: O L L-C C C-R R Qt
1144
ts-charge: 3.825 392.149 3.868 436.126 3.868 392.149 1231.985
1145
transiesta: 4 -160528.1757 -160527.7895 -160527.9275 0.01444 -2.4991
1160
transiesta: 1 -160524.9814 -160526.8381 -160526.9761 0.24964 -2.4991
1161
timer: Routine,Calls,Time,% = TS 1 36.380 10.41
1162
timer: Routine,Calls,Time,% = TS_calc 2 36.365 10.40
1163
ts-charge: O L L-C C C-R R Qt
1164
ts-charge: 3.825 392.149 3.868 436.368 3.868 392.149 1232.226
1165
transiesta: 2 -160514.7662 -160525.0359 -160525.1739 0.50200 -2.4991
1166
ts-charge: O L L-C C C-R R Qt
1167
ts-charge: 3.825 392.149 3.868 435.988 3.868 392.149 1231.846
1168
transiesta: 3 -160526.3310 -160527.2518 -160527.3898 0.05008 -2.4991
1169
ts-charge: O L L-C C C-R R Qt
1170
ts-charge: 3.825 392.149 3.868 436.127 3.868 392.149 1231.985
1171
transiesta: 4 -160528.1414 -160527.7549 -160527.8930 0.01444 -2.4991
1146
1172
ts-charge: O L L-C C C-R R Qt
1147
1173
ts-charge: 3.825 392.149 3.868 436.209 3.868 392.149 1232.067
1148
transiesta: 5 -160528.3340 -160528.1022 -160528.2402 0.01513 -2.4991
1149
ts-charge: O L L-C C C-R R Qt
1150
ts-charge: 3.825 392.149 3.868 436.171 3.868 392.149 1232.030
1151
transiesta: 6 -160527.8821 -160527.9772 -160528.1152 0.00550 -2.4991
1152
ts-charge: O L L-C C C-R R Qt
1153
ts-charge: 3.825 392.149 3.868 436.149 3.868 392.149 1232.008
1154
transiesta: 7 -160527.8596 -160527.9097 -160528.0477 0.00175 -2.4991
1155
ts-charge: O L L-C C C-R R Qt
1156
ts-charge: 3.825 392.149 3.868 436.149 3.868 392.149 1232.007
1157
transiesta: 8 -160527.9221 -160527.9158 -160528.0538 0.00103 -2.4991
1158
ts-charge: O L L-C C C-R R Qt
1159
ts-charge: 3.825 392.149 3.868 436.150 3.868 392.149 1232.009
1160
transiesta: 9 -160527.9413 -160527.9291 -160528.0671 0.00056 -2.4991
1161
ts-charge: O L L-C C C-R R Qt
1162
ts-charge: 3.825 392.149 3.868 436.150 3.868 392.149 1232.008
1163
transiesta: 10 -160527.9381 -160527.9334 -160528.0714 0.00068 -2.4991
1164
ts-charge: O L L-C C C-R R Qt
1165
ts-charge: 3.825 392.149 3.868 436.150 3.868 392.149 1232.008
1166
transiesta: 11 -160527.9415 -160527.9375 -160528.0755 0.00041 -2.4991
1167
ts-charge: O L L-C C C-R R Qt
1168
ts-charge: 3.825 392.149 3.868 436.150 3.868 392.149 1232.008
1169
transiesta: 12 -160527.9406 -160527.9389 -160528.0769 0.00042 -2.4991
1170
ts-charge: O L L-C C C-R R Qt
1171
ts-charge: 3.825 392.149 3.868 436.150 3.868 392.149 1232.008
1172
transiesta: 13 -160527.9434 -160527.9413 -160528.0793 0.00010 -2.4991
1173
ts-charge: O L L-C C C-R R Qt
1174
ts-charge: 3.825 392.149 3.868 436.150 3.868 392.149 1232.008
1175
transiesta: 14 -160527.9425 -160527.9419 -160528.0799 0.00009 -2.4991
1174
transiesta: 5 -160528.2985 -160528.0671 -160528.2051 0.01511 -2.4991
1175
ts-charge: O L L-C C C-R R Qt
1176
ts-charge: 3.825 392.149 3.868 436.172 3.868 392.149 1232.030
1177
transiesta: 6 -160527.8490 -160527.9432 -160528.0812 0.00553 -2.4991
1178
ts-charge: O L L-C C C-R R Qt
1179
ts-charge: 3.825 392.149 3.868 436.149 3.868 392.149 1232.007
1180
transiesta: 7 -160527.8228 -160527.8742 -160528.0122 0.00173 -2.4991
1181
ts-charge: O L L-C C C-R R Qt
1182
ts-charge: 3.825 392.149 3.868 436.149 3.868 392.149 1232.007
1183
transiesta: 8 -160527.8876 -160527.8809 -160528.0189 0.00105 -2.4991
1184
ts-charge: O L L-C C C-R R Qt
1185
ts-charge: 3.825 392.149 3.868 436.150 3.868 392.149 1232.009
1186
transiesta: 9 -160527.9063 -160527.8940 -160528.0320 0.00057 -2.4991
1187
ts-charge: O L L-C C C-R R Qt
1188
ts-charge: 3.825 392.149 3.868 436.150 3.868 392.149 1232.009
1189
transiesta: 10 -160527.9108 -160527.9024 -160528.0404 0.00029 -2.4991
1190
ts-charge: O L L-C C C-R R Qt
1191
ts-charge: 3.825 392.149 3.868 436.150 3.868 392.149 1232.008
1192
transiesta: 11 -160527.9063 -160527.9042 -160528.0423 0.00038 -2.4991
1193
ts-charge: O L L-C C C-R R Qt
1194
ts-charge: 3.825 392.149 3.868 436.150 3.868 392.149 1232.009
1195
transiesta: 12 -160527.9053 -160527.9049 -160528.0429 0.00021 -2.4991
1196
ts-charge: O L L-C C C-R R Qt
1197
ts-charge: 3.825 392.149 3.868 436.150 3.868 392.149 1232.008
1198
transiesta: 13 -160527.9087 -160527.9067 -160528.0447 0.00009 -2.4991
1176
1199
1177
1200
SCF Convergence by dMax criterion
1178
max |H_out - H_in| (eV): 0.00124957
1179
SCF cycle converged after 14 iterations
1201
max |H_out - H_in| (eV): 0.00119940
1202
SCF cycle converged after 13 iterations
1180
1203
1181
1204
Using DM_out to compute the final energy and forces
1182
1205
1183
siesta: E_KS(eV) = -160527.9419
1206
siesta: E_KS(eV) = -160527.9067
1184
1207
1185
siesta: E_KS - E_eggbox = -160527.9419
1208
siesta: E_KS - E_eggbox = -160527.9067
1186
1209
1187
1210
siesta: Atomic forces (eV/Ang):
1188
1211
----------------------------------------
1189
Tot -0.005843 -0.005843 0.216471
1190
----------------------------------------
1191
Max 1.296515
1192
Res 0.295534 sqrt( Sum f_i^2 / 3N )
1193
----------------------------------------
1194
Max 1.296515 constrained
1195
1196
Stress-tensor-Voigt (kbar): -137.97 -137.97 -138.35 1.12 0.58 0.58
1197
(Free)E + p*V (eV/cell) -160317.6125
1198
Target enthalpy (eV/cell) -160528.0799
1199
1212
Tot -0.005843 -0.005843 0.216460
1213
----------------------------------------
1214
Max 1.299378
1215
Res 0.296218 sqrt( Sum f_i^2 / 3N )
1216
----------------------------------------
1217
Max 1.299378 constrained
1218
1219
Stress-tensor-Voigt (kbar): -138.50 -138.50 -138.87 1.12 0.58 0.58
1220
(Free)E + p*V (eV/cell) -160316.7767
1221
Target enthalpy (eV/cell) -160528.0447
1222
1200
1223
mulliken: Atomic and Orbital Populations:
1201
1224
1202
1225
Species: Au
1223
1246
0.159
1224
1247
10 11.004 0.987 1.935 1.886 1.939 1.886 1.894 0.159 0.160
1225
1248
0.159
1226
11 11.002 0.981 1.935 1.887 1.940 1.886 1.894 0.159 0.161
1249
11 11.002 0.981 1.935 1.887 1.940 1.886 1.894 0.159 0.160
1227
1250
0.159
1228
1251
12 11.003 0.984 1.935 1.886 1.940 1.886 1.894 0.159 0.161
1229
1252
0.159
1230
13 11.002 0.981 1.935 1.886 1.940 1.887 1.894 0.159 0.161
1253
13 11.002 0.981 1.935 1.886 1.940 1.887 1.894 0.159 0.160
1231
1254
0.159
1232
1255
14 11.001 0.982 1.935 1.888 1.940 1.888 1.893 0.159 0.157
1233
1256
0.159
1277
1300
0.160
1278
1301
37 10.960 0.948 1.938 1.903 1.937 1.903 1.878 0.153 0.148
1279
1302
0.153
1280
38 10.972 0.955 1.938 1.902 1.928 1.900 1.879 0.153 0.162
1303
38 10.972 0.956 1.938 1.902 1.928 1.900 1.879 0.153 0.162
1281
1304
0.154
1282
1305
39 10.973 0.960 1.938 1.902 1.927 1.901 1.878 0.153 0.160
1283
1306
0.153
1284
40 10.972 0.955 1.938 1.900 1.928 1.902 1.879 0.154 0.162
1307
40 10.972 0.956 1.938 1.900 1.928 1.902 1.879 0.154 0.162
1285
1308
0.153
1286
1309
41 10.972 0.952 1.939 1.901 1.928 1.901 1.878 0.154 0.165
1287
1310
0.154
1301
1324
0.141
1302
1325
49 11.028 1.039 1.949 1.927 1.948 1.921 1.860 0.137 0.111
1303
1326
0.136
1304
50 11.034 1.048 1.948 1.922 1.949 1.922 1.861 0.137 0.110
1327
50 11.035 1.048 1.948 1.922 1.949 1.922 1.861 0.137 0.110
1305
1328
0.137
1306
51 11.025 1.039 1.949 1.926 1.949 1.922 1.861 0.135 0.109
1329
51 11.026 1.039 1.949 1.926 1.949 1.922 1.861 0.135 0.109
1307
1330
0.136
1308
1331
52 11.014 1.012 1.949 1.916 1.939 1.912 1.867 0.141 0.132
1309
1332
0.144
1310
53 11.025 1.039 1.949 1.922 1.949 1.926 1.861 0.136 0.109
1333
53 11.026 1.039 1.949 1.922 1.949 1.926 1.861 0.136 0.109
1311
1334
0.135
1312
1335
54 11.033 1.032 1.948 1.911 1.937 1.911 1.869 0.145 0.136
1313
1336
0.145
1433
1456
coxmol: Writing XMOL coordinates into file au_100.xyz
1434
1457
1435
1458
siesta: Program's energy decomposition (eV):
1436
siesta: Ebs = -8368.140314
1459
siesta: Ebs = -8368.181062
1437
1460
siesta: Eions = 106428.788183
1438
siesta: Ena = 385.354664
1439
siesta: Ekin = 73195.305021
1440
siesta: Enl = -47374.427870
1441
siesta: DEna = 105.164582
1442
siesta: DUscf = 41.019303
1461
siesta: Ena = 385.361141
1462
siesta: Ekin = 73195.475553
1463
siesta: Enl = -47374.529852
1464
siesta: DEna = 105.158197
1465
siesta: DUscf = 41.016122
1443
1466
siesta: DUext = 0.000000
1444
siesta: Exc = -80451.569395
1467
siesta: Exc = -80451.599666
1445
1468
siesta: eta*DQ = 0.000000
1446
1469
siesta: Emadel = 0.000000
1447
1470
siesta: Emeta = 0.000000
1448
1471
siesta: Emolmec = 0.000000
1449
1472
siesta: Ekinion = 0.000000
1450
siesta: Eharris = -160527.942484
1451
siesta: Etot = -160527.941878
1452
siesta: FreeEng = -160528.079880
1473
siesta: Eharris = -160527.908688
1474
siesta: Etot = -160527.906689
1475
siesta: FreeEng = -160528.044695
1453
1476
1454
1477
siesta: Final energy (eV):
1455
siesta: Band Struct. = -8368.140314
1456
siesta: Kinetic = 73195.305021
1457
siesta: Hartree = 243577.512090
1478
siesta: Band Struct. = -8368.181062
1479
siesta: Kinetic = 73195.475553
1480
siesta: Hartree = 243577.444797
1458
1481
siesta: Ext. field = 0.000000
1459
siesta: Exch.-corr. = -80451.569395
1460
siesta: Ion-electron = -542408.016513
1461
siesta: Ion-ion = 145558.826919
1482
siesta: Exch.-corr. = -80451.599666
1483
siesta: Ion-electron = -542408.060769
1484
siesta: Ion-ion = 145558.833396
1462
1485
siesta: Ekinion = 0.000000
1463
siesta: Total = -160527.941878
1486
siesta: Total = -160527.906689
1464
1487
1465
1488
siesta: Atomic forces (eV/Ang):
1466
siesta: 1 -0.005971 -0.005971 -0.002191
1467
siesta: 2 0.005808 -0.000355 -0.010699
1468
siesta: 3 -0.000381 0.001238 -0.010215
1469
siesta: 4 -0.000355 0.005808 -0.010699
1470
siesta: 5 0.000537 0.000537 0.013066
1471
siesta: 6 -0.000881 -0.011461 -0.004604
1472
siesta: 7 0.001238 -0.000381 -0.010215
1473
siesta: 8 -0.011461 -0.000881 -0.004604
1474
siesta: 9 0.010794 0.010794 0.009356
1475
siesta: 10 0.001493 0.001493 0.034768
1476
siesta: 11 -0.004376 -0.006017 0.050848
1477
siesta: 12 0.003103 -0.002781 0.038587
1478
siesta: 13 -0.006017 -0.004376 0.050848
1479
siesta: 14 -0.004903 -0.004903 0.038000
1480
siesta: 15 0.010830 -0.003258 0.058930
1481
siesta: 16 -0.002781 0.003103 0.038587
1482
siesta: 17 -0.003258 0.010830 0.058930
1483
siesta: 18 0.005854 0.005854 0.049262
1484
siesta: 19 -0.010662 -0.010662 -0.064790
1485
siesta: 20 0.010957 -0.000232 -0.076533
1486
siesta: 21 0.001452 0.004073 -0.087631
1487
siesta: 22 -0.000232 0.010957 -0.076533
1488
siesta: 23 0.003724 0.003724 -0.099242
1489
siesta: 24 -0.003947 -0.007736 -0.086837
1490
siesta: 25 0.004073 0.001452 -0.087631
1491
siesta: 26 -0.007736 -0.003947 -0.086837
1492
siesta: 27 0.003472 0.003472 -0.091250
1493
siesta: 28 0.007708 0.007708 0.032482
1494
siesta: 29 -0.002471 -0.001314 -0.010245
1495
siesta: 30 -0.006501 -0.000241 0.021037
1496
siesta: 31 -0.001314 -0.002471 -0.010245
1497
siesta: 32 -0.008421 -0.008421 0.050002
1498
siesta: 33 0.009169 -0.001821 -0.005170
1499
siesta: 34 -0.000241 -0.006501 0.021037
1500
siesta: 35 -0.001821 0.009169 -0.005170
1501
siesta: 36 -0.001104 -0.001104 0.035450
1502
siesta: 37 -0.002116 -0.002116 -0.323264
1503
siesta: 38 0.026868 -0.023861 -0.040625
1504
siesta: 39 -0.027525 0.009671 -0.003204
1505
siesta: 40 -0.023861 0.026868 -0.040625
1506
siesta: 41 -0.053241 -0.053241 0.097124
1507
siesta: 42 0.081383 -0.052143 0.094126
1508
siesta: 43 0.009671 -0.027525 -0.003204
1509
siesta: 44 -0.052143 0.081383 0.094126
1510
siesta: 45 0.046428 0.046428 0.080746
1511
siesta: 46 0.281195 0.281195 1.284138
1512
siesta: 47 -0.016608 0.017259 1.070348
1513
siesta: 48 -0.255929 0.217827 1.191793
1514
siesta: 49 0.017259 -0.016608 1.070348
1515
siesta: 50 0.002517 0.002517 1.075155
1516
siesta: 51 -0.017002 -0.001252 1.049204
1517
siesta: 52 0.217827 -0.255929 1.191793
1518
siesta: 53 -0.001252 -0.017002 1.049204
1519
siesta: 54 -0.163704 -0.163704 1.274780
1520
siesta: 55 0.367894 0.367894 0.342016
1521
siesta: 56 -0.924580 -0.924580 -0.053280
1522
siesta: 57 0.925104 0.925104 0.031397
1523
siesta: 58 -0.400226 -0.400226 -0.363643
1524
siesta: 59 -0.255315 -0.255315 -1.274584
1525
siesta: 60 0.225459 -0.172689 -1.190942
1526
siesta: 61 0.017218 -0.016126 -1.091751
1527
siesta: 62 -0.172689 0.225459 -1.190942
1528
siesta: 63 0.133364 0.133364 -1.296515
1529
siesta: 64 -0.014155 0.016918 -1.066461
1530
siesta: 65 -0.016126 0.017218 -1.091751
1531
siesta: 66 0.016918 -0.014155 -1.066461
1532
siesta: 67 0.007000 0.007000 -1.104530
1533
siesta: 68 0.018499 0.018499 0.300078
1534
siesta: 69 0.017203 0.012324 0.034509
1535
siesta: 70 -0.025248 0.043348 0.053290
1536
siesta: 71 0.012324 0.017203 0.034509
1537
siesta: 72 -0.064924 -0.064924 -0.070261
1538
siesta: 73 0.055907 -0.077872 -0.079153
1539
siesta: 74 0.043348 -0.025248 0.053290
1540
siesta: 75 -0.077872 0.055907 -0.079153
1541
siesta: 76 0.040919 0.040919 -0.060825
1542
siesta: 77 -0.007696 -0.007696 -0.031219
1543
siesta: 78 0.004848 -0.000102 -0.019335
1544
siesta: 79 0.002732 0.001382 0.011557
1545
siesta: 80 -0.000102 0.004848 -0.019335
1546
siesta: 81 -0.000188 -0.000188 -0.032995
1547
siesta: 82 0.001579 -0.011966 0.006615
1548
siesta: 83 0.001382 0.002732 0.011557
1549
siesta: 84 -0.011966 0.001579 0.006615
1550
siesta: 85 0.008731 0.008731 -0.052209
1551
siesta: 86 0.011271 0.011271 0.067562
1552
siesta: 87 -0.000832 -0.004232 0.091791
1553
siesta: 88 -0.012163 0.000413 0.080404
1554
siesta: 89 -0.004232 -0.000832 0.091791
1555
siesta: 90 -0.003556 -0.003556 0.095659
1556
siesta: 91 0.008003 0.004211 0.091076
1557
siesta: 92 0.000413 -0.012163 0.080404
1558
siesta: 93 0.004211 0.008003 0.091076
1559
siesta: 94 -0.004164 -0.004164 0.103452
1560
siesta: 95 -0.001779 -0.001779 -0.032423
1561
siesta: 96 -0.002938 0.003055 -0.036651
1562
siesta: 97 0.004478 0.006230 -0.048980
1563
siesta: 98 0.003055 -0.002938 -0.036651
1564
siesta: 99 -0.006176 -0.006176 -0.047466
1565
siesta: 100 0.003304 -0.011374 -0.057489
1566
siesta: 101 0.006230 0.004478 -0.048980
1567
siesta: 102 -0.011374 0.003304 -0.057489
1568
siesta: 103 0.005241 0.005241 -0.035799
1569
siesta: 104 0.006070 0.006070 0.021558
1570
siesta: 105 0.000721 -0.001483 0.029894
1571
siesta: 106 -0.006231 0.000670 0.030336
1572
siesta: 107 -0.001483 0.000721 0.029894
1573
siesta: 108 -0.010824 -0.010824 0.008559
1574
siesta: 109 0.011713 0.000675 0.023745
1575
siesta: 110 0.000670 -0.006231 0.030336
1576
siesta: 111 0.000675 0.011713 0.023745
1577
siesta: 112 -0.000631 -0.000631 0.005220
1489
siesta: 1 -0.005976 -0.005976 -0.002183
1490
siesta: 2 0.005815 -0.000355 -0.010701
1491
siesta: 3 -0.000383 0.001238 -0.010220
1492
siesta: 4 -0.000355 0.005815 -0.010701
1493
siesta: 5 0.000536 0.000536 0.013066
1494
siesta: 6 -0.000880 -0.011468 -0.004615
1495
siesta: 7 0.001238 -0.000383 -0.010220
1496
siesta: 8 -0.011468 -0.000880 -0.004615
1497
siesta: 9 0.010802 0.010802 0.009354
1498
siesta: 10 0.001496 0.001496 0.034803
1499
siesta: 11 -0.004374 -0.006018 0.050884
1500
siesta: 12 0.003097 -0.002780 0.038619
1501
siesta: 13 -0.006018 -0.004374 0.050884
1502
siesta: 14 -0.004906 -0.004906 0.038022
1503
siesta: 15 0.010834 -0.003258 0.058964
1504
siesta: 16 -0.002780 0.003097 0.038619
1505
siesta: 17 -0.003258 0.010834 0.058964
1506
siesta: 18 0.005854 0.005854 0.049296
1507
siesta: 19 -0.010665 -0.010665 -0.064841
1508
siesta: 20 0.010958 -0.000231 -0.076564
1509
siesta: 21 0.001453 0.004077 -0.087663
1510
siesta: 22 -0.000231 0.010958 -0.076564
1511
siesta: 23 0.003720 0.003720 -0.099274
1512
siesta: 24 -0.003945 -0.007746 -0.086861
1513
siesta: 25 0.004077 0.001453 -0.087663
1514
siesta: 26 -0.007746 -0.003945 -0.086861
1515
siesta: 27 0.003478 0.003478 -0.091273
1516
siesta: 28 0.007716 0.007716 0.032429
1517
siesta: 29 -0.002468 -0.001313 -0.010311
1518
siesta: 30 -0.006511 -0.000240 0.020978
1519
siesta: 31 -0.001313 -0.002468 -0.010311
1520
siesta: 32 -0.008417 -0.008417 0.049958
1521
siesta: 33 0.009170 -0.001818 -0.005230
1522
siesta: 34 -0.000240 -0.006511 0.020978
1523
siesta: 35 -0.001818 0.009170 -0.005230
1524
siesta: 36 -0.001110 -0.001110 0.035400
1525
siesta: 37 -0.002145 -0.002145 -0.323418
1526
siesta: 38 0.026915 -0.023883 -0.040725
1527
siesta: 39 -0.027585 0.009720 -0.003321
1528
siesta: 40 -0.023883 0.026915 -0.040725
1529
siesta: 41 -0.053213 -0.053213 0.097066
1530
siesta: 42 0.081375 -0.052143 0.094208
1531
siesta: 43 0.009720 -0.027585 -0.003321
1532
siesta: 44 -0.052143 0.081375 0.094208
1533
siesta: 45 0.046425 0.046425 0.080758
1534
siesta: 46 0.281890 0.281890 1.287118
1535
siesta: 47 -0.016579 0.017264 1.074199
1536
siesta: 48 -0.256674 0.218552 1.194607
1537
siesta: 49 0.017264 -0.016579 1.074199
1538
siesta: 50 0.002569 0.002570 1.078963
1539
siesta: 51 -0.017045 -0.001262 1.053068
1540
siesta: 52 0.218552 -0.256674 1.194607
1541
siesta: 53 -0.001262 -0.017045 1.053068
1542
siesta: 54 -0.164378 -0.164378 1.277651
1543
siesta: 55 0.367156 0.367156 0.345277
1544
siesta: 56 -0.923139 -0.923139 -0.053321
1545
siesta: 57 0.923611 0.923611 0.031338
1546
siesta: 58 -0.399418 -0.399418 -0.366802
1547
siesta: 59 -0.256058 -0.256058 -1.277492
1548
siesta: 60 0.226203 -0.173418 -1.193724
1549
siesta: 61 0.017200 -0.016100 -1.095591
1550
siesta: 62 -0.173418 0.226203 -1.193724
1551
siesta: 63 0.134048 0.134048 -1.299378
1552
siesta: 64 -0.014149 0.016869 -1.070322
1553
siesta: 65 -0.016100 0.017200 -1.095591
1554
siesta: 66 0.016869 -0.014149 -1.070322
1555
siesta: 67 0.007014 0.007014 -1.108419
1556
siesta: 68 0.018511 0.018511 0.300189
1557
siesta: 69 0.017223 0.012326 0.034487
1558
siesta: 70 -0.025274 0.043360 0.053310
1559
siesta: 71 0.012326 0.017223 0.034487
1560
siesta: 72 -0.064962 -0.064962 -0.070253
1561
siesta: 73 0.055938 -0.077899 -0.079146
1562
siesta: 74 0.043360 -0.025274 0.053310
1563
siesta: 75 -0.077899 0.055938 -0.079146
1564
siesta: 76 0.040940 0.040940 -0.060823
1565
siesta: 77 -0.007708 -0.007708 -0.031136
1566
siesta: 78 0.004862 -0.000109 -0.019247
1567
siesta: 79 0.002729 0.001378 0.011644
1568
siesta: 80 -0.000109 0.004862 -0.019247
1569
siesta: 81 -0.000180 -0.000180 -0.032919
1570
siesta: 82 0.001581 -0.011967 0.006691
1571
siesta: 83 0.001378 0.002729 0.011644
1572
siesta: 84 -0.011967 0.001581 0.006691
1573
siesta: 85 0.008731 0.008731 -0.052163
1574
siesta: 86 0.011275 0.011275 0.067620
1575
siesta: 87 -0.000832 -0.004236 0.091835
1576
siesta: 88 -0.012167 0.000412 0.080447
1577
siesta: 89 -0.004236 -0.000832 0.091835
1578
siesta: 90 -0.003562 -0.003562 0.095693
1579
siesta: 91 0.008014 0.004210 0.091111
1580
siesta: 92 0.000412 -0.012167 0.080447
1581
siesta: 93 0.004210 0.008014 0.091111
1582
siesta: 94 -0.004162 -0.004162 0.103496
1583
siesta: 95 -0.001783 -0.001783 -0.032463
1584
siesta: 96 -0.002933 0.003055 -0.036689
1585
siesta: 97 0.004477 0.006231 -0.049020
1586
siesta: 98 0.003055 -0.002933 -0.036689
1587
siesta: 99 -0.006177 -0.006177 -0.047505
1588
siesta: 100 0.003304 -0.011379 -0.057529
1589
siesta: 101 0.006231 0.004477 -0.049020
1590
siesta: 102 -0.011379 0.003304 -0.057529
1591
siesta: 103 0.005244 0.005244 -0.035825
1592
siesta: 104 0.006075 0.006075 0.021549
1593
siesta: 105 0.000724 -0.001482 0.029898
1594
siesta: 106 -0.006238 0.000670 0.030337
1595
siesta: 107 -0.001482 0.000724 0.029898
1596
siesta: 108 -0.010832 -0.010832 0.008559
1597
siesta: 109 0.011720 0.000674 0.023754
1598
siesta: 110 0.000670 -0.006238 0.030337
1599
siesta: 111 0.000674 0.011720 0.023754
1600
siesta: 112 -0.000630 -0.000630 0.005218
1578
1601
siesta: ----------------------------------------
1579
siesta: Tot -0.005843 -0.005843 0.216471
1602
siesta: Tot -0.005843 -0.005843 0.216460
1580
1603
1581
1604
siesta: Stress tensor (static) (eV/Ang**3):
1582
siesta: -0.086116 0.000701 0.000410
1583
siesta: 0.000701 -0.086116 0.000410
1584
siesta: 0.000362 0.000362 -0.086350
1605
siesta: -0.086447 0.000700 0.000410
1606
siesta: 0.000700 -0.086447 0.000410
1607
siesta: 0.000361 0.000361 -0.086672
1585
1608
1586
1609
siesta: Cell volume = 2441.783730 Ang**3
1587
1610
1588
1611
siesta: Pressure (static):
1589
1612
siesta: Solid Molecule Units
1590
siesta: 0.00093876 0.00109203 Ry/Bohr**3
1591
siesta: 0.08619410 0.10026679 eV/Ang**3
1592
siesta: 138.09967126 160.64684602 kBar
1593
(Free)E+ p_basis*V_orbitals = -160450.472434
1594
(Free)Eharris+ p_basis*V_orbitals = -160450.473041
1613
siesta: 0.00094233 0.00109608 Ry/Bohr**3
1614
siesta: 0.08652198 0.10063825 eV/Ang**3
1615
siesta: 138.62500100 161.24198845 kBar
1616
(Free)E+ p_basis*V_orbitals = -160450.437250
1617
(Free)Eharris+ p_basis*V_orbitals = -160450.439249
1595
1618
1596
dhscf: Vacuum level (max, mean) = 2.259368 2.127325 eV
1597
>> End of run: 3-OCT-2015 4:30:32
1619
dhscf: Vacuum level (max, mean) = 2.259112 2.126991 eV
1620
>> End of run: 13-JUN-2018 22:37:15
1621
Job completed
Loggerhead is a web-based interface for Breezy
Version: 2.0.1