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error message(NEGF calculation)
Date: 2017/10/12 15:24
Name: Yukinori Sakamoto

Dear everyone,

I am doing NEGF calculation in OpenMX. But,Error message occurs such as;

[arailab-desktop:23779] *** Process received signal ***
[arailab-desktop:23779] Signal: Segmentation fault (11)
[arailab-desktop:23779] Signal code: Address not mapped (1)
[arailab-desktop:23779] Failing at address: 0x195519
[arailab-desktop:23779] [ 0] /lib/x86_64-linux-gnu/libpthread.so.0(+0x11390)[0x7fab3850b390]
[arailab-desktop:23779] [ 1] /lib/x86_64-linux-gnu/libc.so.6(cfree+0x22)[0x7fab381b4512]
[arailab-desktop:23779] [ 2] openmx[0x6cb119]
[arailab-desktop:23779] [ 3] openmx[0x6d11e3]
[arailab-desktop:23779] [ 4] openmx[0x40919a]
[arailab-desktop:23779] [ 5] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf0)[0x7fab38150830]
[arailab-desktop:23779] [ 6] openmx[0x409679]
[arailab-desktop:23779] *** End of error message ***
[arailab-desktop:23778] *** Process received signal ***
[arailab-desktop:23778] Signal: Segmentation fault (11)
[arailab-desktop:23778] Signal code: Address not mapped (1)
[arailab-desktop:23778] Failing at address: 0x1954d9
[arailab-desktop:23778] [ 0] /lib/x86_64-linux-gnu/libpthread.so.0(+0x11390)[0x7f4c217cc390]
[arailab-desktop:23778] [ 1] /lib/x86_64-linux-gnu/libc.so.6(cfree+0x22)[0x7f4c21475512]
[arailab-desktop:23778] [ 2] openmx[0x6cb119]
[arailab-desktop:23778] [ 3] openmx[0x6d11e3]
[arailab-desktop:23778] [ 4] openmx[0x40919a]
[arailab-desktop:23778] [ 5] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf0)[0x7f4c21411830]
[arailab-desktop:23778] [ 6] openmx[0x409679]
[arailab-desktop:23778] *** End of error message ***
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node arailab-desktop exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------

Is Input file responsible for this? Or is other than that responsible for this?
Could you tell me sollution methods? Thank you for your help in advance.

Regards,
Yukinori Sakamoto
メンテ
Page: [1]

Re: error message(NEGF calculation) ( No.1 )
Date: 2017/10/13 15:08
Name: Yukinori Sakamoto

Dear everyone,

My earlier mail: Additional comment

that input file is shown below (Left lead, Right lead, NEGF calculation);

<Left lead>

#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name lead-li-tenni-left6
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)

NEGF.output_hks on
NEGF.filename.hks lead-li-tenni-left6.hks
NEGF.Output.for.TranMain off

#
# Definition of Atomic Species
#

Species.Number 1
<Definition.of.Atomic.Species
Li Li8.0-s2 Li_PBE13
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 144
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Li 0.0000000 0.0000000 0.0000000 1.5 1.5
2 Li 2.4812378 0.0000000 4.2976297 1.5 1.5
3 Li 0.0000000 2.1103356 2.8650865 1.5 1.5
4 Li 2.4812378 2.1103356 7.1627163 1.5 1.5
5 Li 0.0000000 1.0551678 5.7301730 1.5 1.5
6 Li 2.4812378 1.0551678 1.4325432 1.5 1.5
7 Li 0.0000000 3.1655034 0.0000000 1.5 1.5
8 Li 2.4812378 3.1655034 4.2976297 1.5 1.5
9 Li 0.0000000 5.2758390 2.8650865 1.5 1.5
10 Li 2.4812378 5.2758390 7.1627163 1.5 1.5
11 Li 0.0000000 4.2206712 5.7301730 1.5 1.5
12 Li 2.4812378 4.2206712 1.4325432 1.5 1.5
13 Li 0.0000000 6.3310068 0.0000000 1.5 1.5
14 Li 2.4812378 6.3310068 4.2976297 1.5 1.5
15 Li 0.0000000 8.4413424 2.8650865 1.5 1.5
16 Li 2.4812378 8.4413424 7.1627163 1.5 1.5
17 Li 0.0000000 7.3861746 5.7301730 1.5 1.5
18 Li 2.4812378 7.3861746 1.4325432 1.5 1.5
19 Li 0.0000000 9.4965102 0.0000000 1.5 1.5
20 Li 2.4812378 9.4965102 4.2976297 1.5 1.5
21 Li 0.0000000 11.6068458 2.8650865 1.5 1.5
22 Li 2.4812378 11.6068458 7.1627163 1.5 1.5
23 Li 0.0000000 10.5516780 5.7301730 1.5 1.5
24 Li 2.4812378 10.5516780 1.4325432 1.5 1.5
25 Li 0.0000000 12.6620136 0.0000000 1.5 1.5
26 Li 2.4812378 12.6620136 4.2976297 1.5 1.5
27 Li 0.0000000 14.7723492 2.8650865 1.5 1.5
28 Li 2.4812378 14.7723492 7.1627163 1.5 1.5
29 Li 0.0000000 13.7171814 5.7301730 1.5 1.5
30 Li 2.4812378 13.7171814 1.4325432 1.5 1.5
31 Li 0.0000000 15.8275170 0.0000000 1.5 1.5
32 Li 2.4812378 15.8275170 4.2976297 1.5 1.5
33 Li 0.0000000 17.9378526 2.8650865 1.5 1.5
34 Li 2.4812378 17.9378526 7.1627163 1.5 1.5
35 Li 0.0000000 16.8826848 5.7301730 1.5 1.5
36 Li 2.4812378 16.8826848 1.4325432 1.5 1.5
37 Li 0.0000000 18.9930204 0.0000000 1.5 1.5
38 Li 2.4812378 18.9930204 4.2976297 1.5 1.5
39 Li 0.0000000 21.1033560 2.8650865 1.5 1.5
40 Li 2.4812378 21.1033560 7.1627163 1.5 1.5
41 Li 0.0000000 20.0481882 5.7301730 1.5 1.5
42 Li 2.4812378 20.0481882 1.4325432 1.5 1.5
43 Li 0.0000000 22.1585238 0.0000000 1.5 1.5
44 Li 2.4812378 22.1585238 4.2976297 1.5 1.5
45 Li 0.0000000 24.2688594 2.8650865 1.5 1.5
46 Li 2.4812378 24.2688594 7.1627163 1.5 1.5
47 Li 0.0000000 23.2136916 5.7301730 1.5 1.5
48 Li 2.4812378 23.2136916 1.4325432 1.5 1.5
49 Li 0.0000000 25.3240272 0.0000000 1.5 1.5
50 Li 2.4812378 25.3240272 4.2976297 1.5 1.5
51 Li 0.0000000 27.4343628 2.8650865 1.5 1.5
52 Li 2.4812378 27.4343628 7.1627163 1.5 1.5
53 Li 0.0000000 26.3791950 5.7301730 1.5 1.5
54 Li 2.4812378 26.3791950 1.4325432 1.5 1.5
55 Li 0.0000000 28.4895306 0.0000000 1.5 1.5
56 Li 2.4812378 28.4895306 4.2976297 1.5 1.5
57 Li 0.0000000 30.5998662 2.8650865 1.5 1.5
58 Li 2.4812378 30.5998662 7.1627163 1.5 1.5
59 Li 0.0000000 29.5446984 5.7301730 1.5 1.5
60 Li 2.4812378 29.5446984 1.4325432 1.5 1.5
61 Li 0.0000000 31.6550340 0.0000000 1.5 1.5
62 Li 2.4812378 31.6550340 4.2976297 1.5 1.5
63 Li 0.0000000 33.7653696 2.8650865 1.5 1.5
64 Li 2.4812378 33.7653696 7.1627163 1.5 1.5
65 Li 0.0000000 32.7102018 5.7301730 1.5 1.5
66 Li 2.4812378 32.7102018 1.4325432 1.5 1.5
67 Li 0.0000000 34.8205374 0.0000000 1.5 1.5
68 Li 2.4812378 34.8205374 4.2976297 1.5 1.5
69 Li 0.0000000 36.9308730 2.8650865 1.5 1.5
70 Li 2.4812378 36.9308730 7.1627163 1.5 1.5
71 Li 0.0000000 35.8757052 5.7301730 1.5 1.5
72 Li 2.4812378 35.8757052 1.4325432 1.5 1.5
73 Li 4.9624756 0.0000000 0.0000000 1.5 1.5
74 Li 7.4437134 0.0000000 4.2976297 1.5 1.5
75 Li 4.9624756 2.1103356 2.8650865 1.5 1.5
76 Li 7.4437134 2.1103356 7.1627163 1.5 1.5
77 Li 4.9624756 1.0551678 5.7301730 1.5 1.5
78 Li 7.4437134 1.0551678 1.4325432 1.5 1.5
79 Li 4.9624756 3.1655034 0.0000000 1.5 1.5
80 Li 7.4437134 3.1655034 4.2976297 1.5 1.5
81 Li 4.9624756 5.2758390 2.8650865 1.5 1.5
82 Li 7.4437134 5.2758390 7.1627163 1.5 1.5
83 Li 4.9624756 4.2206712 5.7301730 1.5 1.5
84 Li 7.4437134 4.2206712 1.4325432 1.5 1.5
85 Li 4.9624756 6.3310068 0.0000000 1.5 1.5
86 Li 7.4437134 6.3310068 4.2976297 1.5 1.5
87 Li 4.9624756 8.4413424 2.8650865 1.5 1.5
88 Li 7.4437134 8.4413424 7.1627163 1.5 1.5
89 Li 4.9624756 7.3861746 5.7301730 1.5 1.5
90 Li 7.4437134 7.3861746 1.4325432 1.5 1.5
91 Li 4.9624756 9.4965102 0.0000000 1.5 1.5
92 Li 7.4437134 9.4965102 4.2976297 1.5 1.5
93 Li 4.9624756 11.6068458 2.8650865 1.5 1.5
94 Li 7.4437134 11.6068458 7.1627163 1.5 1.5
95 Li 4.9624756 10.5516780 5.7301730 1.5 1.5
96 Li 7.4437134 10.5516780 1.4325432 1.5 1.5
97 Li 4.9624756 12.6620136 0.0000000 1.5 1.5
98 Li 7.4437134 12.6620136 4.2976297 1.5 1.5
99 Li 4.9624756 14.7723492 2.8650865 1.5 1.5
100 Li 7.4437134 14.7723492 7.1627163 1.5 1.5
101 Li 4.9624756 13.7171814 5.7301730 1.5 1.5
102 Li 7.4437134 13.7171814 1.4325432 1.5 1.5
103 Li 4.9624756 15.8275170 0.0000000 1.5 1.5
104 Li 7.4437134 15.8275170 4.2976297 1.5 1.5
105 Li 4.9624756 17.9378526 2.8650865 1.5 1.5
106 Li 7.4437134 17.9378526 7.1627163 1.5 1.5
107 Li 4.9624756 16.8826848 5.7301730 1.5 1.5
108 Li 7.4437134 16.8826848 1.4325432 1.5 1.5
109 Li 4.9624756 18.9930204 0.0000000 1.5 1.5
110 Li 7.4437134 18.9930204 4.2976297 1.5 1.5
111 Li 4.9624756 21.1033560 2.8650865 1.5 1.5
112 Li 7.4437134 21.1033560 7.1627163 1.5 1.5
113 Li 4.9624756 20.0481882 5.7301730 1.5 1.5
114 Li 7.4437134 20.0481882 1.4325432 1.5 1.5
115 Li 4.9624756 22.1585238 0.0000000 1.5 1.5
116 Li 7.4437134 22.1585238 4.2976297 1.5 1.5
117 Li 4.9624756 24.2688594 2.8650865 1.5 1.5
118 Li 7.4437134 24.2688594 7.1627163 1.5 1.5
119 Li 4.9624756 23.2136916 5.7301730 1.5 1.5
120 Li 7.4437134 23.2136916 1.4325432 1.5 1.5
121 Li 4.9624756 25.3240272 0.0000000 1.5 1.5
122 Li 7.4437134 25.3240272 4.2976297 1.5 1.5
123 Li 4.9624756 27.4343628 2.8650865 1.5 1.5
124 Li 7.4437134 27.4343628 7.1627163 1.5 1.5
125 Li 4.9624756 26.3791950 5.7301730 1.5 1.5
126 Li 7.4437134 26.3791950 1.4325432 1.5 1.5
127 Li 4.9624756 28.4895306 0.0000000 1.5 1.5
128 Li 7.4437134 28.4895306 4.2976297 1.5 1.5
129 Li 4.9624756 30.5998662 2.8650865 1.5 1.5
130 Li 7.4437134 30.5998662 7.1627163 1.5 1.5
131 Li 4.9624756 29.5446984 5.7301730 1.5 1.5
132 Li 7.4437134 29.5446984 1.4325432 1.5 1.5
133 Li 4.9624756 31.6550340 0.0000000 1.5 1.5
134 Li 7.4437134 31.6550340 4.2976297 1.5 1.5
135 Li 4.9624756 33.7653696 2.8650865 1.5 1.5
136 Li 7.4437134 33.7653696 7.1627163 1.5 1.5
137 Li 4.9624756 32.7102018 5.7301730 1.5 1.5
138 Li 7.4437134 32.7102018 1.4325432 1.5 1.5
139 Li 4.9624756 34.8205374 0.0000000 1.5 1.5
140 Li 7.4437134 34.8205374 4.2976297 1.5 1.5
141 Li 4.9624756 36.9308730 2.8650865 1.5 1.5
142 Li 7.4437134 36.9308730 7.1627163 1.5 1.5
143 Li 4.9624756 35.8757052 5.7301730 1.5 1.5
144 Li 7.4437134 35.8757052 1.4325432 1.5 1.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
9.9249512 0.0000000 0.0000000
0.0000000 37.9860394 0.0000000
0.0000000 0.0000000 8.5952595
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 160.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 10 2 2 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.300 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.700 # default=0.40
scf.Mixing.History 15 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.Mixing.EveryPulay 1 # default=5
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
メンテ
Re: error message(NEGF calculation) ( No.2 )
Date: 2017/10/13 15:13
Name: Yukinori Sakamoto

<Right lead>

#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name lead-li-tenni-right6
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)

NEGF.output_hks on
NEGF.filename.hks lead-li-tenni-right6.hks
NEGF.Output.for.TranMain off

#
# Definition of Atomic Species
#

Species.Number 1
<Definition.of.Atomic.Species
Li Li8.0-s2 Li_PBE13
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 156
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Li 0.0000000 0.0000000 0.0000000 1.5 1.5
2 Li 2.4812378 0.0000000 4.2976297 1.5 1.5
3 Li 0.0000000 1.9480021 2.8650865 1.5 1.5
4 Li 2.4812378 1.9480021 7.1627163 1.5 1.5
5 Li 0.0000000 0.9740011 5.7301730 1.5 1.5
6 Li 2.4812378 0.9740011 1.4325432 1.5 1.5
7 Li 0.0000000 2.9220031 0.0000000 1.5 1.5
8 Li 2.4812378 2.9220031 4.2976297 1.5 1.5
9 Li 0.0000000 4.8700052 2.8650865 1.5 1.5
10 Li 2.4812378 4.8700052 7.1627163 1.5 1.5
11 Li 0.0000000 3.8960042 5.7301730 1.5 1.5
12 Li 2.4812378 3.8960042 1.4325432 1.5 1.5
13 Li 0.0000000 5.8440062 0.0000000 1.5 1.5
14 Li 2.4812378 5.8440062 4.2976297 1.5 1.5
15 Li 0.0000000 7.7920083 2.8650865 1.5 1.5
16 Li 2.4812378 7.7920083 7.1627163 1.5 1.5
17 Li 0.0000000 6.8180073 5.7301730 1.5 1.5
18 Li 2.4812378 6.8180073 1.4325432 1.5 1.5
19 Li 0.0000000 8.7660094 0.0000000 1.5 1.5
20 Li 2.4812378 8.7660094 4.2976297 1.5 1.5
21 Li 0.0000000 10.7140114 2.8650865 1.5 1.5
22 Li 2.4812378 10.7140114 7.1627163 1.5 1.5
23 Li 0.0000000 9.7400104 5.7301730 1.5 1.5
24 Li 2.4812378 9.7400104 1.4325432 1.5 1.5
25 Li 0.0000000 11.6880125 0.0000000 1.5 1.5
26 Li 2.4812378 11.6880125 4.2976297 1.5 1.5
27 Li 0.0000000 13.6360146 2.8650865 1.5 1.5
28 Li 2.4812378 13.6360146 7.1627163 1.5 1.5
29 Li 0.0000000 12.6620135 5.7301730 1.5 1.5
30 Li 2.4812378 12.6620135 1.4325432 1.5 1.5
31 Li 0.0000000 14.6100156 0.0000000 1.5 1.5
32 Li 2.4812378 14.6100156 4.2976297 1.5 1.5
33 Li 0.0000000 16.5580177 2.8650865 1.5 1.5
34 Li 2.4812378 16.5580177 7.1627163 1.5 1.5
35 Li 0.0000000 15.5840167 5.7301730 1.5 1.5
36 Li 2.4812378 15.5840167 1.4325432 1.5 1.5
37 Li 0.0000000 17.5320187 0.0000000 1.5 1.5
38 Li 2.4812378 17.5320187 4.2976297 1.5 1.5
39 Li 0.0000000 19.4800208 2.8650865 1.5 1.5
40 Li 2.4812378 19.4800208 7.1627163 1.5 1.5
41 Li 0.0000000 18.5060198 5.7301730 1.5 1.5
42 Li 2.4812378 18.5060198 1.4325432 1.5 1.5
43 Li 0.0000000 20.4540219 0.0000000 1.5 1.5
44 Li 2.4812378 20.4540219 4.2976297 1.5 1.5
45 Li 0.0000000 22.4020240 2.8650865 1.5 1.5
46 Li 2.4812378 22.4020240 7.1627163 1.5 1.5
47 Li 0.0000000 21.4280229 5.7301730 1.5 1.5
48 Li 2.4812378 21.4280229 1.4325432 1.5 1.5
49 Li 0.0000000 23.3760250 0.0000000 1.5 1.5
50 Li 2.4812378 23.3760250 4.2976297 1.5 1.5
51 Li 0.0000000 25.3240271 2.8650865 1.5 1.5
52 Li 2.4812378 25.3240271 7.1627163 1.5 1.5
53 Li 0.0000000 24.3500260 5.7301730 1.5 1.5
54 Li 2.4812378 24.3500260 1.4325432 1.5 1.5
55 Li 0.0000000 26.2980281 0.0000000 1.5 1.5
56 Li 2.4812378 26.2980281 4.2976297 1.5 1.5
57 Li 0.0000000 28.2460302 2.8650865 1.5 1.5
58 Li 2.4812378 28.2460302 7.1627163 1.5 1.5
59 Li 0.0000000 27.2720292 5.7301730 1.5 1.5
60 Li 2.4812378 27.2720292 1.4325432 1.5 1.5
61 Li 0.0000000 29.2200313 0.0000000 1.5 1.5
62 Li 2.4812378 29.2200313 4.2976297 1.5 1.5
63 Li 0.0000000 31.1680333 2.8650865 1.5 1.5
64 Li 2.4812378 31.1680333 7.1627163 1.5 1.5
65 Li 0.0000000 30.1940323 5.7301730 1.5 1.5
66 Li 2.4812378 30.1940323 1.4325432 1.5 1.5
67 Li 0.0000000 32.1420344 0.0000000 1.5 1.5
68 Li 2.4812378 32.1420344 4.2976297 1.5 1.5
69 Li 0.0000000 34.0900365 2.8650865 1.5 1.5
70 Li 2.4812378 34.0900365 7.1627163 1.5 1.5
71 Li 0.0000000 33.1160354 5.7301730 1.5 1.5
72 Li 2.4812378 33.1160354 1.4325432 1.5 1.5
73 Li 0.0000000 35.0640375 0.0000000 1.5 1.5
74 Li 2.4812378 35.0640375 4.2976297 1.5 1.5
75 Li 0.0000000 37.0120396 2.8650865 1.5 1.5
76 Li 2.4812378 37.0120396 7.1627163 1.5 1.5
77 Li 0.0000000 36.0380385 5.7301730 1.5 1.5
78 Li 2.4812378 36.0380385 1.4325432 1.5 1.5
79 Li 4.9624756 0.0000000 0.0000000 1.5 1.5
80 Li 7.4437134 0.0000000 4.2976297 1.5 1.5
81 Li 4.9624756 1.9480021 2.8650865 1.5 1.5
82 Li 7.4437134 1.9480021 7.1627163 1.5 1.5
83 Li 4.9624756 0.9740011 5.7301730 1.5 1.5
84 Li 7.4437134 0.9740011 1.4325432 1.5 1.5
85 Li 4.9624756 2.9220031 0.0000000 1.5 1.5
86 Li 7.4437134 2.9220031 4.2976297 1.5 1.5
87 Li 4.9624756 4.8700052 2.8650865 1.5 1.5
88 Li 7.4437134 4.8700052 7.1627163 1.5 1.5
89 Li 4.9624756 3.8960042 5.7301730 1.5 1.5
90 Li 7.4437134 3.8960042 1.4325432 1.5 1.5
91 Li 4.9624756 5.8440062 0.0000000 1.5 1.5
92 Li 7.4437134 5.8440062 4.2976297 1.5 1.5
93 Li 4.9624756 7.7920083 2.8650865 1.5 1.5
94 Li 7.4437134 7.7920083 7.1627163 1.5 1.5
95 Li 4.9624756 6.8180073 5.7301730 1.5 1.5
96 Li 7.4437134 6.8180073 1.4325432 1.5 1.5
97 Li 4.9624756 8.7660094 0.0000000 1.5 1.5
98 Li 7.4437134 8.7660094 4.2976297 1.5 1.5
99 Li 4.9624756 10.7140114 2.8650865 1.5 1.5
100 Li 7.4437134 10.7140114 7.1627163 1.5 1.5
101 Li 4.9624756 9.7400104 5.7301730 1.5 1.5
102 Li 7.4437134 9.7400104 1.4325432 1.5 1.5
103 Li 4.9624756 11.6880125 0.0000000 1.5 1.5
104 Li 7.4437134 11.6880125 4.2976297 1.5 1.5
105 Li 4.9624756 13.6360146 2.8650865 1.5 1.5
106 Li 7.4437134 13.6360146 7.1627163 1.5 1.5
107 Li 4.9624756 12.6620135 5.7301730 1.5 1.5
108 Li 7.4437134 12.6620135 1.4325432 1.5 1.5
109 Li 4.9624756 14.6100156 0.0000000 1.5 1.5
110 Li 7.4437134 14.6100156 4.2976297 1.5 1.5
111 Li 4.9624756 16.5580177 2.8650865 1.5 1.5
112 Li 7.4437134 16.5580177 7.1627163 1.5 1.5
113 Li 4.9624756 15.5840167 5.7301730 1.5 1.5
114 Li 7.4437134 15.5840167 1.4325432 1.5 1.5
115 Li 4.9624756 17.5320187 0.0000000 1.5 1.5
116 Li 7.4437134 17.5320187 4.2976297 1.5 1.5
117 Li 4.9624756 19.4800208 2.8650865 1.5 1.5
118 Li 7.4437134 19.4800208 7.1627163 1.5 1.5
119 Li 4.9624756 18.5060198 5.7301730 1.5 1.5
120 Li 7.4437134 18.5060198 1.4325432 1.5 1.5
121 Li 4.9624756 20.4540219 0.0000000 1.5 1.5
122 Li 7.4437134 20.4540219 4.2976297 1.5 1.5
123 Li 4.9624756 22.4020240 2.8650865 1.5 1.5
124 Li 7.4437134 22.4020240 7.1627163 1.5 1.5
125 Li 4.9624756 21.4280229 5.7301730 1.5 1.5
126 Li 7.4437134 21.4280229 1.4325432 1.5 1.5
127 Li 4.9624756 23.3760250 0.0000000 1.5 1.5
128 Li 7.4437134 23.3760250 4.2976297 1.5 1.5
129 Li 4.9624756 25.3240271 2.8650865 1.5 1.5
130 Li 7.4437134 25.3240271 7.1627163 1.5 1.5
131 Li 4.9624756 24.3500260 5.7301730 1.5 1.5
132 Li 7.4437134 24.3500260 1.4325432 1.5 1.5
133 Li 4.9624756 26.2980281 0.0000000 1.5 1.5
134 Li 7.4437134 26.2980281 4.2976297 1.5 1.5
135 Li 4.9624756 28.2460302 2.8650865 1.5 1.5
136 Li 7.4437134 28.2460302 7.1627163 1.5 1.5
137 Li 4.9624756 27.2720292 5.7301730 1.5 1.5
138 Li 7.4437134 27.2720292 1.4325432 1.5 1.5
139 Li 4.9624756 29.2200313 0.0000000 1.5 1.5
140 Li 7.4437134 29.2200313 4.2976297 1.5 1.5
141 Li 4.9624756 31.1680333 2.8650865 1.5 1.5
142 Li 7.4437134 31.1680333 7.1627163 1.5 1.5
143 Li 4.9624756 30.1940323 5.7301730 1.5 1.5
144 Li 7.4437134 30.1940323 1.4325432 1.5 1.5
145 Li 4.9624756 32.1420344 0.0000000 1.5 1.5
146 Li 7.4437134 32.1420344 4.2976297 1.5 1.5
147 Li 4.9624756 34.0900365 2.8650865 1.5 1.5
148 Li 7.4437134 34.0900365 7.1627163 1.5 1.5
149 Li 4.9624756 33.1160354 5.7301730 1.5 1.5
150 Li 7.4437134 33.1160354 1.4325432 1.5 1.5
151 Li 4.9624756 35.0640375 0.0000000 1.5 1.5
152 Li 7.4437134 35.0640375 4.2976297 1.5 1.5
153 Li 4.9624756 37.0120396 2.8650865 1.5 1.5
154 Li 7.4437134 37.0120396 7.1627163 1.5 1.5
155 Li 4.9624756 36.0380385 5.7301730 1.5 1.5
156 Li 7.4437134 36.0380385 1.4325432 1.5 1.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
9.9249512 0.0000000 0.0000000
0.0000000 37.9860394 0.0000000
0.0000000 0.0000000 8.5952595
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 160.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 10 2 2 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.300 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.700 # default=0.40
scf.Mixing.History 15 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.Mixing.EveryPulay 1 # default=5
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)


<NEGF calculation>

#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name negf-li-tenni7
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)

NEGF.filename.hks.l lead-li-tenni-left6.hks
NEGF.filename.hks.r lead-li-tenni-right6.hks

NEGF.Num.Poles 100 # default=150
NEGF.scf.Kgrid 2 2 # default=1 1
NEGF.SCF.Iter.Band 20


#
# Definition of Atomic Species
#

Species.Number 1
<Definition.of.Atomic.Species
Li Li8.0-s2 Li_PBE13
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU

Atoms.Number 228
<Atoms.SpeciesAndCoordinates
1 Li 9.9062377 0.0000072 0.0000000 1.5 1.5
2 Li 12.3404959 37.9860190 4.2976297 1.5 1.5
3 Li 9.9069662 2.0930505 2.8650865 1.5 1.5
4 Li 12.3388872 2.0576513 7.1627163 1.5 1.5
5 Li 9.9081700 1.0460402 5.7301730 1.5 1.5
6 Li 12.3388192 1.0303433 1.4325432 1.5 1.5
7 Li 9.9064389 3.1390695 0.0000000 1.5 1.5
8 Li 12.3396327 3.0884148 4.2976297 1.5 1.5
9 Li 9.9039422 5.2340359 2.8650865 1.5 1.5
10 Li 12.3403759 5.1496485 7.1627163 1.5 1.5
メンテ
Re: error message(NEGF calculation) ( No.3 )
Date: 2017/10/13 15:16
Name: Yukinori Sakamoto

11 Li 9.9055378 4.1863328 5.7301730 1.5 1.5
12 Li 12.3393782 4.1196635 1.4325432 1.5 1.5
13 Li 9.9052153 6.2810077 0.0000000 1.5 1.5
14 Li 12.3415673 6.1851296 4.2976297 1.5 1.5
15 Li 9.9050514 8.3823494 2.8650865 1.5 1.5
16 Li 12.3406659 8.2594119 7.1627163 1.5 1.5
17 Li 9.9047260 7.3321135 5.7301730 1.5 1.5
18 Li 12.3398393 7.2225773 1.4325432 1.5 1.5
19 Li 9.9080860 9.4337525 0.0000000 1.5 1.5
20 Li 12.3415143 9.3025249 4.2976297 1.5 1.5
21 Li 9.9109198 11.5439719 2.8650865 1.5 1.5
22 Li 12.3439727 11.4031149 7.1627163 1.5 1.5
23 Li 9.9080794 10.4884835 5.7301730 1.5 1.5
24 Li 12.3410964 10.3501177 1.4325432 1.5 1.5
25 Li 9.9159519 12.6009236 0.0000000 1.5 1.5
26 Li 12.3494898 12.4642093 4.2976297 1.5 1.5
27 Li 9.9232503 14.7241229 2.8650865 1.5 1.5
28 Li 12.3623114 14.6078081 7.1627163 1.5 1.5
29 Li 9.9189647 13.6618785 5.7301730 1.5 1.5
30 Li 12.3544642 13.5315041 1.4325432 1.5 1.5
31 Li 9.9287437 15.7889331 0.0000000 1.5 1.5
32 Li 12.3743204 15.6928280 4.2976297 1.5 1.5
33 Li 9.9333395 17.9250875 2.8650865 1.5 1.5
34 Li 12.3863387 17.8887390 7.1627163 1.5 1.5
35 Li 9.9306364 16.8569652 5.7301730 1.5 1.5
36 Li 12.3796409 16.7880995 1.4325432 1.5 1.5
37 Li 9.9356146 18.9930222 0.0000000 1.5 1.5
38 Li 12.3920160 18.9930147 4.2976297 1.5 1.5
39 Li 9.9306430 21.1290862 2.8650865 1.5 1.5
40 Li 12.3796315 21.1979226 7.1627163 1.5 1.5
41 Li 9.9333359 20.0609593 5.7301730 1.5 1.5
42 Li 12.3863309 20.0972800 1.4325432 1.5 1.5
43 Li 9.9287402 22.1971128 0.0000000 1.5 1.5
44 Li 12.3742754 22.2932104 4.2976297 1.5 1.5
45 Li 9.9189689 24.3241542 2.8650865 1.5 1.5
46 Li 12.3544565 24.4545273 7.1627163 1.5 1.5
47 Li 9.9232490 23.2619179 5.7301730 1.5 1.5
48 Li 12.3622735 23.3782399 1.4325432 1.5 1.5
49 Li 9.9160357 25.3850946 0.0000000 1.5 1.5
50 Li 12.3494747 25.5218160 4.2976297 1.5 1.5
51 Li 9.9080835 27.4975405 2.8650865 1.5 1.5
52 Li 12.3410908 27.6359098 7.1627163 1.5 1.5
53 Li 9.9109283 26.4420733 5.7301730 1.5 1.5
54 Li 12.3439741 26.5829158 1.4325432 1.5 1.5
55 Li 9.9080994 28.5522873 0.0000000 1.5 1.5
56 Li 12.3415159 28.6835031 4.2976297 1.5 1.5
57 Li 9.9047306 30.6539053 2.8650865 1.5 1.5
58 Li 12.3398242 30.7634454 7.1627163 1.5 1.5
59 Li 9.9050515 29.6036848 5.7301730 1.5 1.5
60 Li 12.3406687 29.7266283 1.4325432 1.5 1.5
61 Li 9.9052262 31.7050070 0.0000000 1.5 1.5
62 Li 12.3415572 31.8008861 4.2976297 1.5 1.5
63 Li 9.9055308 33.7996871 2.8650865 1.5 1.5
64 Li 12.3393671 33.8663795 7.1627163 1.5 1.5
65 Li 9.9039362 32.7519914 5.7301730 1.5 1.5
66 Li 12.3403791 32.8363778 1.4325432 1.5 1.5
67 Li 9.9064489 34.8469812 0.0000000 1.5 1.5
68 Li 12.3396201 34.8976045 4.2976297 1.5 1.5
69 Li 9.9081486 36.9399840 2.8650865 1.5 1.5
70 Li 12.3388221 36.9556780 7.1627163 1.5 1.5
71 Li 9.9069723 35.8929801 5.7301730 1.5 1.5
72 Li 12.3388952 35.9283707 1.4325432 1.5 1.5
73 Li 14.8218990 37.9860224 0.0000000 1.5 1.5
74 Li 17.3400106 37.9860208 4.2976297 1.5 1.5
75 Li 14.8237868 2.0031306 2.8650865 1.5 1.5
76 Li 17.3403387 1.9661646 7.1627163 1.5 1.5
77 Li 14.8245214 0.9989745 5.7301730 1.5 1.5
78 Li 17.3398066 0.9837820 1.4325432 1.5 1.5
79 Li 14.8238606 3.0043432 0.0000000 1.5 1.5
80 Li 17.3429199 2.9496196 4.2976297 1.5 1.5
81 Li 14.8286193 5.0019909 2.8650865 1.5 1.5
82 Li 17.3460979 4.9112638 7.1627163 1.5 1.5
83 Li 14.8262563 4.0026646 5.7301730 1.5 1.5
84 Li 17.3436055 3.9318106 1.4325432 1.5 1.5
85 Li 14.8315806 5.9993108 0.0000000 1.5 1.5
86 Li 17.3495887 5.8906753 4.2976297 1.5 1.5
87 Li 14.8409422 7.9908508 2.8650865 1.5 1.5
88 Li 17.3571057 7.8484521 7.1627163 1.5 1.5
89 Li 14.8361096 6.9942258 5.7301730 1.5 1.5
90 Li 17.3522577 6.8703396 1.4325432 1.5 1.5
91 Li 14.8485216 8.9796250 0.0000000 1.5 1.5
92 Li 17.3638550 8.8254485 4.2976297 1.5 1.5
93 Li 14.8688612 10.9474157 2.8650865 1.5 1.5
94 Li 17.3773730 10.7714589 7.1627163 1.5 1.5
95 Li 14.8572329 9.9663173 5.7301730 1.5 1.5
96 Li 17.3691436 9.7989612 1.4325432 1.5 1.5
97 Li 14.8816725 11.9211876 0.0000000 1.5 1.5
98 Li 17.3867630 11.7411607 4.2976297 1.5 1.5
99 Li 14.9181364 13.8431319 2.8650865 1.5 1.5
100 Li 17.4123345 13.6792944 7.1627163 1.5 1.5
101 Li 14.8987179 12.8850907 5.7301730 1.5 1.5
102 Li 17.3988826 12.7123151 1.4325432 1.5 1.5
103 Li 14.9433863 14.7918480 0.0000000 1.5 1.5
104 Li 17.4253308 14.6467887 4.2976297 1.5 1.5
105 Li 14.9837046 16.6700467 2.8650865 1.5 1.5
106 Li 17.4556408 16.5774985 7.1627163 1.5 1.5
107 Li 14.9642064 15.7347443 5.7301730 1.5 1.5
108 Li 17.4424539 15.6117938 1.4325432 1.5 1.5
109 Li 15.0007907 17.5995752 0.0000000 1.5 1.5
110 Li 17.4663426 17.5436458 4.2976297 1.5 1.5
111 Li 15.0087264 19.4571249 2.8650865 1.5 1.5
112 Li 17.4719890 19.4756859 7.1627163 1.5 1.5
113 Li 15.0087135 18.5290266 5.7301730 1.5 1.5
114 Li 17.4720176 18.5104166 1.4325432 1.5 1.5
115 Li 15.0007888 20.3865799 0.0000000 1.5 1.5
116 Li 17.4663226 20.4424336 4.2976297 1.5 1.5
117 Li 14.9642025 22.2513395 2.8650865 1.5 1.5
118 Li 17.4424635 22.3742795 7.1627163 1.5 1.5
119 Li 14.9837253 21.3160359 5.7301730 1.5 1.5
120 Li 17.4556223 21.4085682 1.4325432 1.5 1.5
121 Li 14.9433939 23.1941909 0.0000000 1.5 1.5
122 Li 17.4253182 23.3393202 4.2976297 1.5 1.5
123 Li 14.8987358 25.1010052 2.8650865 1.5 1.5
124 Li 17.3988820 25.2737520 7.1627163 1.5 1.5
125 Li 14.9181650 24.1429718 5.7301730 1.5 1.5
126 Li 17.4123394 24.3068123 1.4325432 1.5 1.5
127 Li 14.8816746 26.0648622 0.0000000 1.5 1.5
128 Li 17.3867260 26.2448358 4.2976297 1.5 1.5
129 Li 14.8572455 28.0197510 2.8650865 1.5 1.5
130 Li 17.3691269 28.1870919 7.1627163 1.5 1.5
131 Li 14.8688651 27.0386480 5.7301730 1.5 1.5
132 Li 17.3774006 27.2145542 1.4325432 1.5 1.5
133 Li 14.8485099 29.0064326 0.0000000 1.5 1.5
134 Li 17.3638415 29.1606062 4.2976297 1.5 1.5
135 Li 14.8361106 30.9918421 2.8650865 1.5 1.5
136 Li 17.3522424 31.1156784 7.1627163 1.5 1.5
137 Li 14.8409659 29.9951785 5.7301730 1.5 1.5
138 Li 17.3570944 30.1375891 1.4325432 1.5 1.5
139 Li 14.8316170 31.9867009 0.0000000 1.5 1.5
140 Li 17.3495806 32.0953505 4.2976297 1.5 1.5
141 Li 14.8262617 33.9833493 2.8650865 1.5 1.5
142 Li 17.3435847 34.0541864 7.1627163 1.5 1.5
143 Li 14.8286454 32.9840218 5.7301730 1.5 1.5
144 Li 17.3460780 33.0747541 1.4325432 1.5 1.5
145 Li 14.8238520 34.9816952 0.0000000 1.5 1.5
146 Li 17.3429186 35.0363773 4.2976297 1.5 1.5
147 Li 14.8245346 36.9870589 2.8650865 1.5 1.5
148 Li 17.3397938 37.0022276 7.1627163 1.5 1.5
149 Li 14.8237996 35.9828939 5.7301730 1.5 1.5
150 Li 17.3403251 36.0198469 1.4325432 1.5 1.5
151 Li 19.8330122 37.9860280 0.0000000 1.5 1.5
152 Li 22.3041703 37.9860384 4.2976297 1.5 1.5
153 Li 19.8342892 1.9502826 2.8650865 1.5 1.5
154 Li 22.3042037 1.9486676 7.1627163 1.5 1.5
155 Li 19.8339260 0.9758987 5.7301730 1.5 1.5
156 Li 22.3035928 0.9729775 1.4325432 1.5 1.5
157 Li 19.8345086 2.9239532 0.0000000 1.5 1.5
158 Li 22.3063789 2.9217428 4.2976297 1.5 1.5
159 Li 19.8376630 4.8744177 2.8650865 1.5 1.5
160 Li 22.3090419 4.8691239 7.1627163 1.5 1.5
161 Li 19.8355758 3.9004807 5.7301730 1.5 1.5
162 Li 22.3067960 3.8935843 1.4325432 1.5 1.5
163 Li 19.8392194 5.8474827 0.0000000 1.5 1.5
164 Li 22.3133998 5.8434355 4.2976297 1.5 1.5
165 Li 19.8468005 7.7968874 2.8650865 1.5 1.5
166 Li 22.3186416 7.7899732 7.1627163 1.5 1.5
167 Li 19.8427338 6.8240169 5.7301730 1.5 1.5
168 Li 22.3153091 6.8156397 1.4325432 1.5 1.5
169 Li 19.8520382 8.7702713 0.0000000 1.5 1.5
170 Li 22.3220895 8.7643820 4.2976297 1.5 1.5
171 Li 19.8639577 10.7173055 2.8650865 1.5 1.5
172 Li 22.3301933 10.7120584 7.1627163 1.5 1.5
173 Li 19.8571733 9.7452417 5.7301730 1.5 1.5
174 Li 22.3266118 9.7377029 1.4325432 1.5 1.5
175 Li 19.8715347 11.6916156 0.0000000 1.5 1.5
176 Li 22.3335240 11.6863329 4.2976297 1.5 1.5
177 Li 19.8869299 13.6384540 2.8650865 1.5 1.5
178 Li 22.3388511 13.6348470 7.1627163 1.5 1.5
179 Li 19.8803789 12.6651342 5.7301730 1.5 1.5
180 Li 22.3360787 12.6608912 1.4325432 1.5 1.5
181 Li 19.8950690 14.6113008 0.0000000 1.5 1.5
182 Li 22.3422847 14.6084012 4.2976297 1.5 1.5
183 Li 19.9070699 16.5583300 2.8650865 1.5 1.5
184 Li 22.3439016 16.5580123 7.1627163 1.5 1.5
185 Li 19.9022588 15.5849638 5.7301730 1.5 1.5
186 Li 22.3428116 15.5821201 1.4325432 1.5 1.5
187 Li 19.9129848 17.5329572 0.0000000 1.5 1.5
188 Li 22.3464206 17.5321353 4.2976297 1.5 1.5
189 Li 19.9141384 19.4802194 2.8650865 1.5 1.5
190 Li 22.3448896 19.4802615 7.1627163 1.5 1.5
191 Li 19.9141404 18.5058540 5.7301730 1.5 1.5
192 Li 22.3448765 18.5057971 1.4325432 1.5 1.5
193 Li 19.9129795 20.4531230 0.0000000 1.5 1.5
194 Li 22.3464343 20.4539366 4.2976297 1.5 1.5
195 Li 19.9022586 22.4010601 2.8650865 1.5 1.5
196 Li 22.3428087 22.4039689 7.1627163 1.5 1.5
197 Li 19.9070859 21.4277523 5.7301730 1.5 1.5
198 Li 22.3438883 21.4280380 1.4325432 1.5 1.5
199 Li 19.8950778 23.3747621 0.0000000 1.5 1.5
200 Li 22.3422875 23.3776427 4.2976297 1.5 1.5
201 Li 19.8803678 25.3210084 2.8650865 1.5 1.5
202 Li 22.3360680 25.3251512 7.1627163 1.5 1.5
203 Li 19.8869377 24.3475780 5.7301730 1.5 1.5
204 Li 22.3388836 24.3512301 1.4325432 1.5 1.5
205 Li 19.8715293 26.2944314 0.0000000 1.5 1.5
206 Li 22.3335622 26.2997033 4.2976297 1.5 1.5
207 Li 19.8571734 28.2407523 2.8650865 1.5 1.5
208 Li 22.3266119 28.2483694 7.1627163 1.5 1.5
209 Li 19.8639864 27.2687230 5.7301730 1.5 1.5
210 Li 22.3302012 27.2739392 1.4325432 1.5 1.5
211 Li 19.8520301 29.2157525 0.0000000 1.5 1.5
212 Li 22.3220850 29.2216422 4.2976297 1.5 1.5
213 Li 19.8427349 31.1620423 2.8650865 1.5 1.5
214 Li 22.3153090 31.1703374 7.1627163 1.5 1.5
215 Li 19.8468066 30.1891445 5.7301730 1.5 1.5
216 Li 22.3186506 30.1960809 1.4325432 1.5 1.5
217 Li 19.8392171 32.1385399 0.0000000 1.5 1.5
218 Li 22.3133931 32.1426011 4.2976297 1.5 1.5
219 Li 19.8355612 34.0855175 2.8650865 1.5 1.5
220 Li 22.3067822 34.0924644 7.1627163 1.5 1.5
221 Li 19.8376793 33.1115957 5.7301730 1.5 1.5
222 Li 22.3090581 33.1168981 1.4325432 1.5 1.5
223 Li 19.8345381 35.0620530 0.0000000 1.5 1.5
224 Li 22.3063633 35.0642738 4.2976297 1.5 1.5
225 Li 19.8339053 37.0100892 2.8650865 1.5 1.5
226 Li 22.3035868 37.0130430 7.1627163 1.5 1.5
227 Li 19.8342881 36.0357422 5.7301730 1.5 1.5
228 Li 22.3042280 36.0373889 1.4325432 1.5 1.5
Atoms.SpeciesAndCoordinates>
メンテ
Re: error message(NEGF calculation) ( No.4 )
Date: 2017/10/13 15:18
Name: Yukinori Sakamoto

#
# Lead-Left
#

LeftLeadAtoms.Number 144
<LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 Li 0.0000000 0.0000000 0.0000000 1.5 1.5
2 Li 2.4812378 0.0000000 4.2976297 1.5 1.5
3 Li 0.0000000 2.1103356 2.8650865 1.5 1.5
4 Li 2.4812378 2.1103356 7.1627163 1.5 1.5
5 Li 0.0000000 1.0551678 5.7301730 1.5 1.5
6 Li 2.4812378 1.0551678 1.4325432 1.5 1.5
7 Li 0.0000000 3.1655034 0.0000000 1.5 1.5
8 Li 2.4812378 3.1655034 4.2976297 1.5 1.5
9 Li 0.0000000 5.2758390 2.8650865 1.5 1.5
10 Li 2.4812378 5.2758390 7.1627163 1.5 1.5
11 Li 0.0000000 4.2206712 5.7301730 1.5 1.5
12 Li 2.4812378 4.2206712 1.4325432 1.5 1.5
13 Li 0.0000000 6.3310068 0.0000000 1.5 1.5
14 Li 2.4812378 6.3310068 4.2976297 1.5 1.5
15 Li 0.0000000 8.4413424 2.8650865 1.5 1.5
16 Li 2.4812378 8.4413424 7.1627163 1.5 1.5
17 Li 0.0000000 7.3861746 5.7301730 1.5 1.5
18 Li 2.4812378 7.3861746 1.4325432 1.5 1.5
19 Li 0.0000000 9.4965102 0.0000000 1.5 1.5
20 Li 2.4812378 9.4965102 4.2976297 1.5 1.5
21 Li 0.0000000 11.6068458 2.8650865 1.5 1.5
22 Li 2.4812378 11.6068458 7.1627163 1.5 1.5
23 Li 0.0000000 10.5516780 5.7301730 1.5 1.5
24 Li 2.4812378 10.5516780 1.4325432 1.5 1.5
25 Li 0.0000000 12.6620136 0.0000000 1.5 1.5
26 Li 2.4812378 12.6620136 4.2976297 1.5 1.5
27 Li 0.0000000 14.7723492 2.8650865 1.5 1.5
28 Li 2.4812378 14.7723492 7.1627163 1.5 1.5
29 Li 0.0000000 13.7171814 5.7301730 1.5 1.5
30 Li 2.4812378 13.7171814 1.4325432 1.5 1.5
31 Li 0.0000000 15.8275170 0.0000000 1.5 1.5
32 Li 2.4812378 15.8275170 4.2976297 1.5 1.5
33 Li 0.0000000 17.9378526 2.8650865 1.5 1.5
34 Li 2.4812378 17.9378526 7.1627163 1.5 1.5
35 Li 0.0000000 16.8826848 5.7301730 1.5 1.5
36 Li 2.4812378 16.8826848 1.4325432 1.5 1.5
37 Li 0.0000000 18.9930204 0.0000000 1.5 1.5
38 Li 2.4812378 18.9930204 4.2976297 1.5 1.5
39 Li 0.0000000 21.1033560 2.8650865 1.5 1.5
40 Li 2.4812378 21.1033560 7.1627163 1.5 1.5
41 Li 0.0000000 20.0481882 5.7301730 1.5 1.5
42 Li 2.4812378 20.0481882 1.4325432 1.5 1.5
43 Li 0.0000000 22.1585238 0.0000000 1.5 1.5
44 Li 2.4812378 22.1585238 4.2976297 1.5 1.5
45 Li 0.0000000 24.2688594 2.8650865 1.5 1.5
46 Li 2.4812378 24.2688594 7.1627163 1.5 1.5
47 Li 0.0000000 23.2136916 5.7301730 1.5 1.5
48 Li 2.4812378 23.2136916 1.4325432 1.5 1.5
49 Li 0.0000000 25.3240272 0.0000000 1.5 1.5
50 Li 2.4812378 25.3240272 4.2976297 1.5 1.5
51 Li 0.0000000 27.4343628 2.8650865 1.5 1.5
52 Li 2.4812378 27.4343628 7.1627163 1.5 1.5
53 Li 0.0000000 26.3791950 5.7301730 1.5 1.5
54 Li 2.4812378 26.3791950 1.4325432 1.5 1.5
55 Li 0.0000000 28.4895306 0.0000000 1.5 1.5
56 Li 2.4812378 28.4895306 4.2976297 1.5 1.5
57 Li 0.0000000 30.5998662 2.8650865 1.5 1.5
58 Li 2.4812378 30.5998662 7.1627163 1.5 1.5
59 Li 0.0000000 29.5446984 5.7301730 1.5 1.5
60 Li 2.4812378 29.5446984 1.4325432 1.5 1.5
61 Li 0.0000000 31.6550340 0.0000000 1.5 1.5
62 Li 2.4812378 31.6550340 4.2976297 1.5 1.5
63 Li 0.0000000 33.7653696 2.8650865 1.5 1.5
64 Li 2.4812378 33.7653696 7.1627163 1.5 1.5
65 Li 0.0000000 32.7102018 5.7301730 1.5 1.5
66 Li 2.4812378 32.7102018 1.4325432 1.5 1.5
67 Li 0.0000000 34.8205374 0.0000000 1.5 1.5
68 Li 2.4812378 34.8205374 4.2976297 1.5 1.5
69 Li 0.0000000 36.9308730 2.8650865 1.5 1.5
70 Li 2.4812378 36.9308730 7.1627163 1.5 1.5
71 Li 0.0000000 35.8757052 5.7301730 1.5 1.5
72 Li 2.4812378 35.8757052 1.4325432 1.5 1.5
73 Li 4.9624756 0.0000000 0.0000000 1.5 1.5
74 Li 7.4437134 0.0000000 4.2976297 1.5 1.5
75 Li 4.9624756 2.1103356 2.8650865 1.5 1.5
76 Li 7.4437134 2.1103356 7.1627163 1.5 1.5
77 Li 4.9624756 1.0551678 5.7301730 1.5 1.5
78 Li 7.4437134 1.0551678 1.4325432 1.5 1.5
79 Li 4.9624756 3.1655034 0.0000000 1.5 1.5
80 Li 7.4437134 3.1655034 4.2976297 1.5 1.5
81 Li 4.9624756 5.2758390 2.8650865 1.5 1.5
82 Li 7.4437134 5.2758390 7.1627163 1.5 1.5
83 Li 4.9624756 4.2206712 5.7301730 1.5 1.5
84 Li 7.4437134 4.2206712 1.4325432 1.5 1.5
85 Li 4.9624756 6.3310068 0.0000000 1.5 1.5
86 Li 7.4437134 6.3310068 4.2976297 1.5 1.5
87 Li 4.9624756 8.4413424 2.8650865 1.5 1.5
88 Li 7.4437134 8.4413424 7.1627163 1.5 1.5
89 Li 4.9624756 7.3861746 5.7301730 1.5 1.5
90 Li 7.4437134 7.3861746 1.4325432 1.5 1.5
91 Li 4.9624756 9.4965102 0.0000000 1.5 1.5
92 Li 7.4437134 9.4965102 4.2976297 1.5 1.5
93 Li 4.9624756 11.6068458 2.8650865 1.5 1.5
94 Li 7.4437134 11.6068458 7.1627163 1.5 1.5
95 Li 4.9624756 10.5516780 5.7301730 1.5 1.5
96 Li 7.4437134 10.5516780 1.4325432 1.5 1.5
97 Li 4.9624756 12.6620136 0.0000000 1.5 1.5
98 Li 7.4437134 12.6620136 4.2976297 1.5 1.5
99 Li 4.9624756 14.7723492 2.8650865 1.5 1.5
100 Li 7.4437134 14.7723492 7.1627163 1.5 1.5
101 Li 4.9624756 13.7171814 5.7301730 1.5 1.5
102 Li 7.4437134 13.7171814 1.4325432 1.5 1.5
103 Li 4.9624756 15.8275170 0.0000000 1.5 1.5
104 Li 7.4437134 15.8275170 4.2976297 1.5 1.5
105 Li 4.9624756 17.9378526 2.8650865 1.5 1.5
106 Li 7.4437134 17.9378526 7.1627163 1.5 1.5
107 Li 4.9624756 16.8826848 5.7301730 1.5 1.5
108 Li 7.4437134 16.8826848 1.4325432 1.5 1.5
109 Li 4.9624756 18.9930204 0.0000000 1.5 1.5
110 Li 7.4437134 18.9930204 4.2976297 1.5 1.5
111 Li 4.9624756 21.1033560 2.8650865 1.5 1.5
112 Li 7.4437134 21.1033560 7.1627163 1.5 1.5
113 Li 4.9624756 20.0481882 5.7301730 1.5 1.5
114 Li 7.4437134 20.0481882 1.4325432 1.5 1.5
115 Li 4.9624756 22.1585238 0.0000000 1.5 1.5
116 Li 7.4437134 22.1585238 4.2976297 1.5 1.5
117 Li 4.9624756 24.2688594 2.8650865 1.5 1.5
118 Li 7.4437134 24.2688594 7.1627163 1.5 1.5
119 Li 4.9624756 23.2136916 5.7301730 1.5 1.5
120 Li 7.4437134 23.2136916 1.4325432 1.5 1.5
121 Li 4.9624756 25.3240272 0.0000000 1.5 1.5
122 Li 7.4437134 25.3240272 4.2976297 1.5 1.5
123 Li 4.9624756 27.4343628 2.8650865 1.5 1.5
124 Li 7.4437134 27.4343628 7.1627163 1.5 1.5
125 Li 4.9624756 26.3791950 5.7301730 1.5 1.5
126 Li 7.4437134 26.3791950 1.4325432 1.5 1.5
127 Li 4.9624756 28.4895306 0.0000000 1.5 1.5
128 Li 7.4437134 28.4895306 4.2976297 1.5 1.5
129 Li 4.9624756 30.5998662 2.8650865 1.5 1.5
130 Li 7.4437134 30.5998662 7.1627163 1.5 1.5
131 Li 4.9624756 29.5446984 5.7301730 1.5 1.5
132 Li 7.4437134 29.5446984 1.4325432 1.5 1.5
133 Li 4.9624756 31.6550340 0.0000000 1.5 1.5
134 Li 7.4437134 31.6550340 4.2976297 1.5 1.5
135 Li 4.9624756 33.7653696 2.8650865 1.5 1.5
136 Li 7.4437134 33.7653696 7.1627163 1.5 1.5
137 Li 4.9624756 32.7102018 5.7301730 1.5 1.5
138 Li 7.4437134 32.7102018 1.4325432 1.5 1.5
139 Li 4.9624756 34.8205374 0.0000000 1.5 1.5
140 Li 7.4437134 34.8205374 4.2976297 1.5 1.5
141 Li 4.9624756 36.9308730 2.8650865 1.5 1.5
142 Li 7.4437134 36.9308730 7.1627163 1.5 1.5
143 Li 4.9624756 35.8757052 5.7301730 1.5 1.5
144 Li 7.4437134 35.8757052 1.4325432 1.5 1.5
LeftLeadAtoms.SpeciesAndCoordinates>

#
# Lead-Right
#

RightLeadAtoms.Number 156
<RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 Li 24.8123779 0.0000000 0.0000000 1.5 1.5
2 Li 27.2936157 0.0000000 4.2976297 1.5 1.5
3 Li 24.8123779 1.9480021 2.8650865 1.5 1.5
4 Li 27.2936157 1.9480021 7.1627163 1.5 1.5
5 Li 24.8123779 0.9740011 5.7301730 1.5 1.5
6 Li 27.2936157 0.9740011 1.4325432 1.5 1.5
7 Li 24.8123779 2.9220031 0.0000000 1.5 1.5
8 Li 27.2936157 2.9220031 4.2976297 1.5 1.5
9 Li 24.8123779 4.8700052 2.8650865 1.5 1.5
10 Li 27.2936157 4.8700052 7.1627163 1.5 1.5
11 Li 24.8123779 3.8960042 5.7301730 1.5 1.5
12 Li 27.2936157 3.8960042 1.4325432 1.5 1.5
13 Li 24.8123779 5.8440062 0.0000000 1.5 1.5
14 Li 27.2936157 5.8440062 4.2976297 1.5 1.5
15 Li 24.8123779 7.7920083 2.8650865 1.5 1.5
16 Li 27.2936157 7.7920083 7.1627163 1.5 1.5
17 Li 24.8123779 6.8180073 5.7301730 1.5 1.5
18 Li 27.2936157 6.8180073 1.4325432 1.5 1.5
19 Li 24.8123779 8.7660094 0.0000000 1.5 1.5
20 Li 27.2936157 8.7660094 4.2976297 1.5 1.5
21 Li 24.8123779 10.7140114 2.8650865 1.5 1.5
22 Li 27.2936157 10.7140114 7.1627163 1.5 1.5
23 Li 24.8123779 9.7400104 5.7301730 1.5 1.5
24 Li 27.2936157 9.7400104 1.4325432 1.5 1.5
25 Li 24.8123779 11.6880125 0.0000000 1.5 1.5
26 Li 27.2936157 11.6880125 4.2976297 1.5 1.5
27 Li 24.8123779 13.6360146 2.8650865 1.5 1.5
28 Li 27.2936157 13.6360146 7.1627163 1.5 1.5
29 Li 24.8123779 12.6620135 5.7301730 1.5 1.5
30 Li 27.2936157 12.6620135 1.4325432 1.5 1.5
31 Li 24.8123779 14.6100156 0.0000000 1.5 1.5
32 Li 27.2936157 14.6100156 4.2976297 1.5 1.5
33 Li 24.8123779 16.5580177 2.8650865 1.5 1.5
34 Li 27.2936157 16.5580177 7.1627163 1.5 1.5
35 Li 24.8123779 15.5840167 5.7301730 1.5 1.5
36 Li 27.2936157 15.5840167 1.4325432 1.5 1.5
37 Li 24.8123779 17.5320187 0.0000000 1.5 1.5
38 Li 27.2936157 17.5320187 4.2976297 1.5 1.5
39 Li 24.8123779 19.4800208 2.8650865 1.5 1.5
40 Li 27.2936157 19.4800208 7.1627163 1.5 1.5
41 Li 24.8123779 18.5060198 5.7301730 1.5 1.5
42 Li 27.2936157 18.5060198 1.4325432 1.5 1.5
43 Li 24.8123779 20.4540219 0.0000000 1.5 1.5
44 Li 27.2936157 20.4540219 4.2976297 1.5 1.5
45 Li 24.8123779 22.4020240 2.8650865 1.5 1.5
46 Li 27.2936157 22.4020240 7.1627163 1.5 1.5
47 Li 24.8123779 21.4280229 5.7301730 1.5 1.5
48 Li 27.2936157 21.4280229 1.4325432 1.5 1.5
49 Li 24.8123779 23.3760250 0.0000000 1.5 1.5
50 Li 27.2936157 23.3760250 4.2976297 1.5 1.5
51 Li 24.8123779 25.3240271 2.8650865 1.5 1.5
52 Li 27.2936157 25.3240271 7.1627163 1.5 1.5
53 Li 24.8123779 24.3500260 5.7301730 1.5 1.5
54 Li 27.2936157 24.3500260 1.4325432 1.5 1.5
55 Li 24.8123779 26.2980281 0.0000000 1.5 1.5
56 Li 27.2936157 26.2980281 4.2976297 1.5 1.5
57 Li 24.8123779 28.2460302 2.8650865 1.5 1.5
58 Li 27.2936157 28.2460302 7.1627163 1.5 1.5
59 Li 24.8123779 27.2720292 5.7301730 1.5 1.5
60 Li 27.2936157 27.2720292 1.4325432 1.5 1.5
61 Li 24.8123779 29.2200313 0.0000000 1.5 1.5
62 Li 27.2936157 29.2200313 4.2976297 1.5 1.5
63 Li 24.8123779 31.1680333 2.8650865 1.5 1.5
64 Li 27.2936157 31.1680333 7.1627163 1.5 1.5
65 Li 24.8123779 30.1940323 5.7301730 1.5 1.5
66 Li 27.2936157 30.1940323 1.4325432 1.5 1.5
67 Li 24.8123779 32.1420344 0.0000000 1.5 1.5
68 Li 27.2936157 32.1420344 4.2976297 1.5 1.5
69 Li 24.8123779 34.0900365 2.8650865 1.5 1.5
70 Li 27.2936157 34.0900365 7.1627163 1.5 1.5
71 Li 24.8123779 33.1160354 5.7301730 1.5 1.5
72 Li 27.2936157 33.1160354 1.4325432 1.5 1.5
73 Li 24.8123779 35.0640375 0.0000000 1.5 1.5
74 Li 27.2936157 35.0640375 4.2976297 1.5 1.5
75 Li 24.8123779 37.0120396 2.8650865 1.5 1.5
76 Li 27.2936157 37.0120396 7.1627163 1.5 1.5
77 Li 24.8123779 36.0380385 5.7301730 1.5 1.5
78 Li 27.2936157 36.0380385 1.4325432 1.5 1.5
79 Li 29.7748535 0.0000000 0.0000000 1.5 1.5
80 Li 32.2560913 0.0000000 4.2976297 1.5 1.5
81 Li 29.7748535 1.9480021 2.8650865 1.5 1.5
82 Li 32.2560913 1.9480021 7.1627163 1.5 1.5
83 Li 29.7748535 0.9740011 5.7301730 1.5 1.5
84 Li 32.2560913 0.9740011 1.4325432 1.5 1.5
85 Li 29.7748535 2.9220031 0.0000000 1.5 1.5
86 Li 32.2560913 2.9220031 4.2976297 1.5 1.5
87 Li 29.7748535 4.8700052 2.8650865 1.5 1.5
88 Li 32.2560913 4.8700052 7.1627163 1.5 1.5
89 Li 29.7748535 3.8960042 5.7301730 1.5 1.5
90 Li 32.2560913 3.8960042 1.4325432 1.5 1.5
91 Li 29.7748535 5.8440062 0.0000000 1.5 1.5
92 Li 32.2560913 5.8440062 4.2976297 1.5 1.5
93 Li 29.7748535 7.7920083 2.8650865 1.5 1.5
94 Li 32.2560913 7.7920083 7.1627163 1.5 1.5
95 Li 29.7748535 6.8180073 5.7301730 1.5 1.5
96 Li 32.2560913 6.8180073 1.4325432 1.5 1.5
97 Li 29.7748535 8.7660094 0.0000000 1.5 1.5
98 Li 32.2560913 8.7660094 4.2976297 1.5 1.5
99 Li 29.7748535 10.7140114 2.8650865 1.5 1.5
100 Li 32.2560913 10.7140114 7.1627163 1.5 1.5
101 Li 29.7748535 9.7400104 5.7301730 1.5 1.5
102 Li 32.2560913 9.7400104 1.4325432 1.5 1.5
103 Li 29.7748535 11.6880125 0.0000000 1.5 1.5
104 Li 32.2560913 11.6880125 4.2976297 1.5 1.5
105 Li 29.7748535 13.6360146 2.8650865 1.5 1.5
106 Li 32.2560913 13.6360146 7.1627163 1.5 1.5
107 Li 29.7748535 12.6620135 5.7301730 1.5 1.5
108 Li 32.2560913 12.6620135 1.4325432 1.5 1.5
109 Li 29.7748535 14.6100156 0.0000000 1.5 1.5
110 Li 32.2560913 14.6100156 4.2976297 1.5 1.5
111 Li 29.7748535 16.5580177 2.8650865 1.5 1.5
112 Li 32.2560913 16.5580177 7.1627163 1.5 1.5
113 Li 29.7748535 15.5840167 5.7301730 1.5 1.5
114 Li 32.2560913 15.5840167 1.4325432 1.5 1.5
115 Li 29.7748535 17.5320187 0.0000000 1.5 1.5
116 Li 32.2560913 17.5320187 4.2976297 1.5 1.5
117 Li 29.7748535 19.4800208 2.8650865 1.5 1.5
118 Li 32.2560913 19.4800208 7.1627163 1.5 1.5
119 Li 29.7748535 18.5060198 5.7301730 1.5 1.5
120 Li 32.2560913 18.5060198 1.4325432 1.5 1.5
121 Li 29.7748535 20.4540219 0.0000000 1.5 1.5
122 Li 32.2560913 20.4540219 4.2976297 1.5 1.5
123 Li 29.7748535 22.4020240 2.8650865 1.5 1.5
124 Li 32.2560913 22.4020240 7.1627163 1.5 1.5
125 Li 29.7748535 21.4280229 5.7301730 1.5 1.5
126 Li 32.2560913 21.4280229 1.4325432 1.5 1.5
127 Li 29.7748535 23.3760250 0.0000000 1.5 1.5
128 Li 32.2560913 23.3760250 4.2976297 1.5 1.5
129 Li 29.7748535 25.3240271 2.8650865 1.5 1.5
130 Li 32.2560913 25.3240271 7.1627163 1.5 1.5
131 Li 29.7748535 24.3500260 5.7301730 1.5 1.5
132 Li 32.2560913 24.3500260 1.4325432 1.5 1.5
133 Li 29.7748535 26.2980281 0.0000000 1.5 1.5
134 Li 32.2560913 26.2980281 4.2976297 1.5 1.5
135 Li 29.7748535 28.2460302 2.8650865 1.5 1.5
136 Li 32.2560913 28.2460302 7.1627163 1.5 1.5
137 Li 29.7748535 27.2720292 5.7301730 1.5 1.5
138 Li 32.2560913 27.2720292 1.4325432 1.5 1.5
139 Li 29.7748535 29.2200313 0.0000000 1.5 1.5
140 Li 32.2560913 29.2200313 4.2976297 1.5 1.5
141 Li 29.7748535 31.1680333 2.8650865 1.5 1.5
142 Li 32.2560913 31.1680333 7.1627163 1.5 1.5
143 Li 29.7748535 30.1940323 5.7301730 1.5 1.5
144 Li 32.2560913 30.1940323 1.4325432 1.5 1.5
145 Li 29.7748535 32.1420344 0.0000000 1.5 1.5
146 Li 32.2560913 32.1420344 4.2976297 1.5 1.5
147 Li 29.7748535 34.0900365 2.8650865 1.5 1.5
148 Li 32.2560913 34.0900365 7.1627163 1.5 1.5
149 Li 29.7748535 33.1160354 5.7301730 1.5 1.5
150 Li 32.2560913 33.1160354 1.4325432 1.5 1.5
151 Li 29.7748535 35.0640375 0.0000000 1.5 1.5
152 Li 32.2560913 35.0640375 4.2976297 1.5 1.5
153 Li 29.7748535 37.0120396 2.8650865 1.5 1.5
154 Li 32.2560913 37.0120396 7.1627163 1.5 1.5
155 Li 29.7748535 36.0380385 5.7301730 1.5 1.5
156 Li 32.2560913 36.0380385 1.4325432 1.5 1.5
RightLeadAtoms.SpeciesAndCoordinates>


#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 160.0 # default=150 (Ry)
scf.maxIter 500 # default=40
scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band
#scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 2 2 2 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.300 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.700 # default=0.40
scf.Mixing.History 100 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.criterion 1.0e-4 # default=1.0e-6 (Hartree)
scf.Kerker.factor 30.0 # default=1
NEGF.Poisson.Solver FFT

Regards,
Yukinori Sakamoto
メンテ

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