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Bad termination for band unfolding
Date: 2020/08/15 05:12
Name: Wei Lai   <laiwei@msu.edu>

Dear Openmx users and developers,

I am playing with the bandunfolding (actually just the analysis) function of Openmx. It worked for a 6-atom small cell. Then I built a supercell (168 atoms) and the program was able to generate *.Band file. However, it was always terminated during the "unfolding of bands" step. I am not sure if it is due to the data size (as it has to be projected to all orbitals of all atoms) or something else. The following is my input file. I just edited out the "DATA.PATH".

Thanks, Wei

#
# File Name
#

#OutData.bin.flag on

System.Name WSe2SC

scf.restart on
System.CurrrentDirectory ./ # default=./
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)

#
# Definition of Atomic Species
#

Species.Number 2
<Definition.of.Atomic.Species
W W7.0-s3p2d2f1 W_PBE19
Se Se7.0-s3p3d2f1 Se_PBE19
Definition.of.Atomic.Species>


Atoms.Number 168

Atoms.SpeciesAndCoordinates.Unit Ang
<Atoms.SpeciesAndCoordinates
1 W 4.8196821 2.4758458 9.9981098 6 6
2 W 4.8196821 5.7769737 9.9981098 6 6
3 W 4.8196821 9.0781012 9.9981098 6 6
4 W 4.8196821 12.3792286 9.9981098 6 6
5 W 4.8196821 15.680358 9.9981098 6 6
6 W 4.8196821 18.9814854 9.9981098 6 6
7 W 4.8196821 22.2826138 9.9981098 6 6
8 W 10.7637215 2.4758458 9.9981098 6 6
9 W 10.7637215 5.7769737 9.9981098 6 6
10 W 10.7637215 9.0781012 9.9981098 6 6
11 W 10.7637215 12.3792286 9.9981098 6 6
12 W 10.7637215 15.680358 9.9981098 6 6
13 W 10.7637215 18.9814854 9.9981098 6 6
14 W 10.7637215 22.2826138 9.9981098 6 6
15 W 16.7077599 2.4758458 9.9981098 6 6
16 W 16.7077599 5.7769737 9.9981098 6 6
17 W 16.7077599 9.0781012 9.9981098 6 6
18 W 16.7077599 12.3792286 9.9981098 6 6
19 W 16.7077599 15.680358 9.9981098 6 6
20 W 16.7077599 18.9814854 9.9981098 6 6
21 W 16.7077599 22.2826138 9.9981098 6 6
22 W 22.6517983 2.4758458 9.9981098 6 6
23 W 22.6517983 5.7769737 9.9981098 6 6
24 W 22.6517983 9.0781012 9.9981098 6 6
25 W 22.6517983 12.3792286 9.9981098 6 6
26 W 22.6517983 15.680358 9.9981098 6 6
27 W 22.6517983 18.9814854 9.9981098 6 6
28 W 22.6517983 22.2826138 9.9981098 6 6
29 W 1.1243565 0.825282 10.16189 6 6
30 W 1.1243565 4.12641 10.16189 6 6
31 W 1.1243565 7.4275384 10.16189 6 6
32 W 1.1243565 10.7286663 10.16189 6 6
33 W 1.1243565 14.0297937 10.16189 6 6
34 W 1.1243565 17.3309212 10.16189 6 6
35 W 1.1243565 20.6320496 10.16189 6 6
36 W 7.0683956 0.825282 10.16189 6 6
37 W 7.0683956 4.12641 10.16189 6 6
38 W 7.0683956 7.4275384 10.16189 6 6
39 W 7.0683956 10.7286663 10.16189 6 6
40 W 7.0683956 14.0297937 10.16189 6 6
41 W 7.0683956 17.3309212 10.16189 6 6
42 W 7.0683956 20.6320496 10.16189 6 6
43 W 13.012434 0.825282 10.16189 6 6
44 W 13.012434 4.12641 10.16189 6 6
45 W 13.012434 7.4275384 10.16189 6 6
46 W 13.012434 10.7286663 10.16189 6 6
47 W 13.012434 14.0297937 10.16189 6 6
48 W 13.012434 17.3309212 10.16189 6 6
49 W 13.012434 20.6320496 10.16189 6 6
50 W 18.9564724 0.825282 10.16189 6 6
51 W 18.9564724 4.12641 10.16189 6 6
52 W 18.9564724 7.4275384 10.16189 6 6
53 W 18.9564724 10.7286663 10.16189 6 6
54 W 18.9564724 14.0297937 10.16189 6 6
55 W 18.9564724 17.3309212 10.16189 6 6
56 W 18.9564724 20.6320496 10.16189 6 6
57 Se 0.5025685 2.4758458 11.969758 3 3
58 Se 0.5025685 5.7769737 11.969758 3 3
59 Se 0.5025685 9.0781012 11.969758 3 3
60 Se 0.5025685 12.3792286 11.969758 3 3
61 Se 0.5025685 15.680358 11.969758 3 3
62 Se 0.5025685 18.9814854 11.969758 3 3
63 Se 0.5025685 22.2826138 11.969758 3 3
64 Se 6.4466076 2.4758458 11.969758 3 3
65 Se 6.4466076 5.7769737 11.969758 3 3
66 Se 6.4466076 9.0781012 11.969758 3 3
67 Se 6.4466076 12.3792286 11.969758 3 3
68 Se 6.4466076 15.680358 11.969758 3 3
69 Se 6.4466076 18.9814854 11.969758 3 3
70 Se 6.4466076 22.2826138 11.969758 3 3
71 Se 12.390646 2.4758458 11.969758 3 3
72 Se 12.390646 5.7769737 11.969758 3 3
73 Se 12.390646 9.0781012 11.969758 3 3
74 Se 12.390646 12.3792286 11.969758 3 3
75 Se 12.390646 15.680358 11.969758 3 3
76 Se 12.390646 18.9814854 11.969758 3 3
77 Se 12.390646 22.2826138 11.969758 3 3
78 Se 18.3346844 2.4758458 11.969758 3 3
79 Se 18.3346844 5.7769737 11.969758 3 3
80 Se 18.3346844 9.0781012 11.969758 3 3
81 Se 18.3346844 12.3792286 11.969758 3 3
82 Se 18.3346844 15.680358 11.969758 3 3
83 Se 18.3346844 18.9814854 11.969758 3 3
84 Se 18.3346844 22.2826138 11.969758 3 3
85 Se 3.4299009 0.825282 11.4805956 3 3
86 Se 3.4299009 4.12641 11.4805956 3 3
87 Se 3.4299009 7.4275384 11.4805956 3 3
88 Se 3.4299009 10.7286663 11.4805956 3 3
89 Se 3.4299009 14.0297937 11.4805956 3 3
90 Se 3.4299009 17.3309212 11.4805956 3 3
91 Se 3.4299009 20.6320496 11.4805956 3 3
92 Se 9.3739405 0.825282 11.4805956 3 3
93 Se 9.3739405 4.12641 11.4805956 3 3
94 Se 9.3739405 7.4275384 11.4805956 3 3
95 Se 9.3739405 10.7286663 11.4805956 3 3
96 Se 9.3739405 14.0297937 11.4805956 3 3
97 Se 9.3739405 17.3309212 11.4805956 3 3
98 Se 9.3739405 20.6320496 11.4805956 3 3
99 Se 15.3179789 0.825282 11.4805956 3 3
100 Se 15.3179789 4.12641 11.4805956 3 3
101 Se 15.3179789 7.4275384 11.4805956 3 3
102 Se 15.3179789 10.7286663 11.4805956 3 3
103 Se 15.3179789 14.0297937 11.4805956 3 3
104 Se 15.3179789 17.3309212 11.4805956 3 3
105 Se 15.3179789 20.6320496 11.4805956 3 3
106 Se 21.2620182 0.825282 11.4805956 3 3
107 Se 21.2620182 4.12641 11.4805956 3 3
108 Se 21.2620182 7.4275384 11.4805956 3 3
109 Se 21.2620182 10.7286663 11.4805956 3 3
110 Se 21.2620182 14.0297937 11.4805956 3 3
111 Se 21.2620182 17.3309212 11.4805956 3 3
112 Se 21.2620182 20.6320496 11.4805956 3 3
113 Se 2.5141382 2.4758458 8.6794043 3 3
114 Se 2.5141382 5.7769737 8.6794043 3 3
115 Se 2.5141382 9.0781012 8.6794043 3 3
116 Se 2.5141382 12.3792286 8.6794043 3 3
117 Se 2.5141382 15.680358 8.6794043 3 3
118 Se 2.5141382 18.9814854 8.6794043 3 3
119 Se 2.5141382 22.2826138 8.6794043 3 3
120 Se 8.4581776 2.4758458 8.6794043 3 3
121 Se 8.4581776 5.7769737 8.6794043 3 3
122 Se 8.4581776 9.0781012 8.6794043 3 3
123 Se 8.4581776 12.3792286 8.6794043 3 3
124 Se 8.4581776 15.680358 8.6794043 3 3
125 Se 8.4581776 18.9814854 8.6794043 3 3
126 Se 8.4581776 22.2826138 8.6794043 3 3
127 Se 14.402215 2.4758458 8.6794043 3 3
128 Se 14.402215 5.7769737 8.6794043 3 3
129 Se 14.402215 9.0781012 8.6794043 3 3
130 Se 14.402215 12.3792286 8.6794043 3 3
131 Se 14.402215 15.680358 8.6794043 3 3
132 Se 14.402215 18.9814854 8.6794043 3 3
133 Se 14.402215 22.2826138 8.6794043 3 3
134 Se 20.3462544 2.4758458 8.6794043 3 3
135 Se 20.3462544 5.7769737 8.6794043 3 3
136 Se 20.3462544 9.0781012 8.6794043 3 3
137 Se 20.3462544 12.3792286 8.6794043 3 3
138 Se 20.3462544 15.680358 8.6794043 3 3
139 Se 20.3462544 18.9814854 8.6794043 3 3
140 Se 20.3462544 22.2826138 8.6794043 3 3
141 Se 5.4414702 0.825282 8.1902418 3 3
142 Se 5.4414702 4.12641 8.1902418 3 3
143 Se 5.4414702 7.4275384 8.1902418 3 3
144 Se 5.4414702 10.7286663 8.1902418 3 3
145 Se 5.4414702 14.0297937 8.1902418 3 3
146 Se 5.4414702 17.3309212 8.1902418 3 3
147 Se 5.4414702 20.6320496 8.1902418 3 3
148 Se 11.3855095 0.825282 8.1902418 3 3
149 Se 11.3855095 4.12641 8.1902418 3 3
150 Se 11.3855095 7.4275384 8.1902418 3 3
151 Se 11.3855095 10.7286663 8.1902418 3 3
152 Se 11.3855095 14.0297937 8.1902418 3 3
153 Se 11.3855095 17.3309212 8.1902418 3 3
154 Se 11.3855095 20.6320496 8.1902418 3 3
155 Se 17.3295479 0.825282 8.1902418 3 3
156 Se 17.3295479 4.12641 8.1902418 3 3
157 Se 17.3295479 7.4275384 8.1902418 3 3
158 Se 17.3295479 10.7286663 8.1902418 3 3
159 Se 17.3295479 14.0297937 8.1902418 3 3
160 Se 17.3295479 17.3309212 8.1902418 3 3
161 Se 17.3295479 20.6320496 8.1902418 3 3
162 Se 23.2735882 0.825282 8.1902418 3 3
163 Se 23.2735882 4.12641 8.1902418 3 3
164 Se 23.2735882 7.4275384 8.1902418 3 3
165 Se 23.2735882 10.7286663 8.1902418 3 3
166 Se 23.2735882 14.0297937 8.1902418 3 3
167 Se 23.2735882 17.3309212 8.1902418 3 3
168 Se 23.2735882 20.6320496 8.1902418 3 3
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
23.7761554718 0.0000000000 0.0000000000
0.0000000000 23.1078948975 0.0000000000
0.0000000000 0.0000000000 20.1599998474
Atoms.UnitVectors>


#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.stress.tensor off # default=off
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 500.0 # default=300 (K)
scf.energycutoff 400 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver Band # DC|DC-LNO|Krylov|Band
scf.Kgrid 2 4 1 # means n1 x n2 x n3
scf.Mixing.Type RMM-DIISK # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.10 # default=0.30
scf.Mixing.History 30 #30-50
scf.EveryPulay 1
scf.Mixing.StartPulay 10 #10-30
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
scf.ProExpn.VNA off
orbitalOpt.Force.Skip off

#
# MD or Geometry Optimization
#

MD.Type nomd # Nomd|BFGS|RF|EF|NVE|NVT_VS|NVT_NH
# there are a lot more (Opt is SD), RF and EF are new
MD.maxIter 200 # default=1
MD.Opt.criterion 4.5e-4 # default=1.0e-4 (Hartree/bohr)

#
# vdW
#

scf.dftD on # on|off, default=off
version.dftD 3 # 2|3, default=2
DFTD3.damp bj # zero|bj, default=bj
DFTD.IntDirection 1 1 1 # default=1 1 1 (1:on 0:off)

#
# Band dispersion
#

Band.dispersion on # on|off, default=off
Band.Nkpath 1
<Band.kpath
2 0.00000000000 0.35000000000 0.0000000000 0.00000000000 0.00000000000 0.0000000000 Y G
Band.kpath>

#
# Band unfolding
#

Unfolding.Electronic.Band on # on|off, default=off
Unfolding.LowerBound -10.0 # default=-10 eV
Unfolding.UpperBound 6.0 # default= 10 eV

Unfolding.desired_totalnkpt 4
Unfolding.Nkpoint 2

<Unfolding.kpoint
Y 0.00000000000 0.35000000000 0.0000000000
G 0.00000000000 0.00000000000 0.0000000000
Unfolding.kpoint>
メンテ
Page: [1]

Re: Bad termination for band unfolding ( No.1 )
Date: 2020/08/15 17:37
Name: Naoya Yamaguchi

Hi,

I tried your input file and a calculation for it was normally finished, although the first calculation was failed due to lack of RAM and I needed to decrease the number of MPI processes. As such, you may need to give enough amount of RAM per process to finish the calculation. Or, you may reduce the accuracy for description by PAOs to decrease required RAM.

Regards,
Naoya Yamaguchi
メンテ
Re: Bad termination for band unfolding ( No.2 )
Date: 2020/08/16 00:22
Name: Wei Lai  <laiwei@msu.edu>

Hi Naoya,

Thanks for the suggestion. It seems that the unfolding might need a lot more memory. I will try with nodes with more memory.

Thanks, Wei
メンテ

Page: [1]

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