My process was killed when I investigate YIG with 160 atoms |
- Date: 2025/06/20 13:32
- Name: LZQ
<1921588552@qq.com>
- Dear developmenters:
When I study YIG with 160 atoms, some errors appear as follows:
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
RANK 0 PID 79120 RUNNING AT ln151.para.bscc
KILLED BY SIGNAL: 9 (Killed)
My input.dat is as follows:
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name openmx
HS.fileout On
Dat
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
DATA.PATH /public1/home/scfa8364/lzq/openmx/openmx3.9/DFT_DATA19
# Definition of Atomic Species
#
Species.Number 3
<Definition.of.Atomic.Species
Y Y10.0-s3p2d1 Y_PBE19
Fe Fe6.0H-s3p2d1 Fe_PBE19H
O O6.0-s2p2d1 O_PBE19
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 160
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Y 1.547000051 0.000000000 3.094000101 5.5 5.5 0.0 0.0 180.0 0.0 0 off
2 Y 10.829000354 0.000000000 9.282000303 5.5 5.5 0.0 0.0 180.0 0.0 0 off
3 Y 4.641000152 0.000000000 9.282000303 5.5 5.5 0.0 0.0 180.0 0.0 0 off
4 Y 7.735000253 0.000000000 3.094000101 5.5 5.5 0.0 0.0 180.0 0.0 0 off
5 Y 10.829000354 6.188000202 3.094000101 5.5 5.5 0.0 0.0 180.0 0.0 0 off
6 Y 1.547000051 6.188000202 9.282000303 5.5 5.5 0.0 0.0 180.0 0.0 0 off
7 Y 7.735000253 6.188000202 9.282000303 5.5 5.5 0.0 0.0 180.0 0.0 0 off
8 Y 4.641000152 6.188000202 3.094000101 5.5 5.5 0.0 0.0 180.0 0.0 0 off
9 Y 3.094000101 1.547000051 0.000000000 5.5 5.5 0.0 0.0 180.0 0.0 0 off
10 Y 9.282000303 10.829000354 0.000000000 5.5 5.5 0.0 0.0 180.0 0.0 0 off
11 Y 9.282000303 4.641000152 0.000000000 5.5 5.5 0.0 0.0 180.0 0.0 0 off
12 Y 3.094000101 7.735000253 0.000000000 5.5 5.5 0.0 0.0 180.0 0.0 0 off
13 Y 3.094000101 10.829000354 6.188000202 5.5 5.5 0.0 0.0 180.0 0.0 0 off
14 Y 9.282000303 1.547000051 6.188000202 5.5 5.5 0.0 0.0 180.0 0.0 0 off
15 Y 9.282000303 7.735000253 6.188000202 5.5 5.5 0.0 0.0 180.0 0.0 0 off
16 Y 3.094000101 4.641000152 6.188000202 5.5 5.5 0.0 0.0 180.0 0.0 0 off
17 Y 0.000000000 3.094000101 1.547000051 5.5 5.5 0.0 0.0 180.0 0.0 0 off
18 Y 0.000000000 9.282000303 10.829000354 5.5 5.5 0.0 0.0 180.0 0.0 0 off
19 Y 0.000000000 9.282000303 4.641000152 5.5 5.5 0.0 0.0 180.0 0.0 0 off
20 Y 0.000000000 3.094000101 7.735000253 5.5 5.5 0.0 0.0 180.0 0.0 0 off
21 Y 6.188000202 3.094000101 10.829000354 5.5 5.5 0.0 0.0 180.0 0.0 0 off
22 Y 6.188000202 9.282000303 1.547000051 5.5 5.5 0.0 0.0 180.0 0.0 0 off
23 Y 6.188000202 9.282000303 7.735000253 5.5 5.5 0.0 0.0 180.0 0.0 0 off
24 Y 6.188000202 3.094000101 4.641000152 5.5 5.5 0.0 0.0 180.0 0.0 0 off
25 Fe 0.000000000 0.000000000 0.000000000 10 6 180.0 0.0 0.0 0.0 1 off
26 Fe 6.188000202 0.000000000 6.188000202 10 6 180.0 0.0 0.0 0.0 1 off
27 Fe 0.000000000 6.188000202 6.188000202 10 6 180.0 0.0 0.0 0.0 1 off
28 Fe 6.188000202 6.188000202 0.000000000 10 6 180.0 0.0 0.0 0.0 1 off
29 Fe 9.282000303 3.094000101 3.094000101 10 6 180.0 0.0 0.0 0.0 1 off
30 Fe 3.094000101 9.282000303 9.282000303 10 6 180.0 0.0 0.0 0.0 1 off
31 Fe 9.282000303 9.282000303 9.282000303 10 6 180.0 0.0 0.0 0.0 1 off
32 Fe 3.094000101 3.094000101 3.094000101 10 6 180.0 0.0 0.0 0.0 1 off
33 Fe 3.094000101 3.094000101 9.282000303 10 6 180.0 0.0 0.0 0.0 1 off
34 Fe 9.282000303 9.282000303 3.094000101 10 6 180.0 0.0 0.0 0.0 1 off
35 Fe 3.094000101 9.282000303 3.094000101 10 6 180.0 0.0 0.0 0.0 1 off
36 Fe 9.282000303 3.094000101 9.282000303 10 6 180.0 0.0 0.0 0.0 1 off
37 Fe 6.188000202 6.188000202 6.188000202 10 6 180.0 0.0 0.0 0.0 1 off
38 Fe 0.000000000 6.188000202 0.000000000 10 6 180.0 0.0 0.0 0.0 1 off
39 Fe 6.188000202 0.000000000 0.000000000 10 6 180.0 0.0 0.0 0.0 1 off
40 Fe 0.000000000 0.000000000 6.188000202 10 6 180.0 0.0 0.0 0.0 1 off
41 Fe 4.641000152 0.000000000 3.094000101 6 10 180.0 0.0 0.0 0.0 1 off
42 Fe 7.735000253 0.000000000 9.282000303 6 10 180.0 0.0 0.0 0.0 1 off
43 Fe 1.547000051 0.000000000 9.282000303 6 10 180.0 0.0 0.0 0.0 1 off
44 Fe 10.829000354 0.000000000 3.094000101 6 10 180.0 0.0 0.0 0.0 1 off
45 Fe 7.735000253 6.188000202 3.094000101 6 10 180.0 0.0 0.0 0.0 1 off
46 Fe 4.641000152 6.188000202 9.282000303 6 10 180.0 0.0 0.0 0.0 1 off
47 Fe 10.829000354 6.188000202 9.282000303 6 10 180.0 0.0 0.0 0.0 1 off
48 Fe 1.547000051 6.188000202 3.094000101 6 10 180.0 0.0 0.0 0.0 1 off
49 Fe 3.094000101 4.641000152 0.000000000 6 10 180.0 0.0 0.0 0.0 1 off
50 Fe 9.282000303 7.735000253 0.000000000 6 10 180.0 0.0 0.0 0.0 1 off
51 Fe 9.282000303 1.547000051 0.000000000 6 10 180.0 0.0 0.0 0.0 1 off
52 Fe 3.094000101 10.829000354 0.000000000 6 10 180.0 0.0 0.0 0.0 1 off
53 Fe 3.094000101 7.735000253 6.188000202 6 10 180.0 0.0 0.0 0.0 1 off
54 Fe 9.282000303 4.641000152 6.188000202 6 10 180.0 0.0 0.0 0.0 1 off
55 Fe 9.282000303 10.829000354 6.188000202 6 10 180.0 0.0 0.0 0.0 1 off
56 Fe 3.094000101 1.547000051 6.188000202 6 10 180.0 0.0 0.0 0.0 1 off
57 Fe 0.000000000 3.094000101 4.641000152 6 10 180.0 0.0 0.0 0.0 1 off
58 Fe 0.000000000 9.282000303 7.735000253 6 10 180.0 0.0 0.0 0.0 1 off
59 Fe 0.000000000 9.282000303 1.547000051 6 10 180.0 0.0 0.0 0.0 1 off
60 Fe 0.000000000 3.094000101 10.829000354 6 10 180.0 0.0 0.0 0.0 1 off
61 Fe 6.188000202 3.094000101 7.735000253 6 10 180.0 0.0 0.0 0.0 1 off
62 Fe 6.188000202 9.282000303 4.641000152 6 10 180.0 0.0 0.0 0.0 1 off
63 Fe 6.188000202 9.282000303 10.829000354 6 10 180.0 0.0 0.0 0.0 1 off
64 Fe 6.188000202 3.094000101 1.547000051 6 10 180.0 0.0 0.0 0.0 1 off
65 O 12.036897993 0.707907223 1.846499260 3 3 180.0 0.0 0.0 0.0 0 off
66 O 0.339102411 11.668093181 10.529501144 3 3 180.0 0.0 0.0 0.0 0 off
67 O 6.527102613 11.668093181 8.034499463 3 3 180.0 0.0 0.0 0.0 0 off
68 O 5.848897791 0.707907223 4.341500942 3 3 180.0 0.0 0.0 0.0 0 off
69 O 0.339102411 6.895907425 4.341500942 3 3 180.0 0.0 0.0 0.0 0 off
70 O 12.036897993 5.480092979 8.034499463 3 3 180.0 0.0 0.0 0.0 0 off
71 O 5.848897791 5.480092979 10.529501144 3 3 180.0 0.0 0.0 0.0 0 off
72 O 6.527102613 6.895907425 1.846499260 3 3 180.0 0.0 0.0 0.0 0 off
73 O 1.846499260 12.036897993 0.707907223 3 3 180.0 0.0 0.0 0.0 0 off
74 O 10.529501144 0.339102411 11.668093181 3 3 180.0 0.0 0.0 0.0 0 off
75 O 8.034499463 6.527102613 11.668093181 3 3 180.0 0.0 0.0 0.0 0 off
76 O 4.341500942 5.848897791 0.707907223 3 3 180.0 0.0 0.0 0.0 0 off
77 O 4.341500942 0.339102411 6.895907425 3 3 180.0 0.0 0.0 0.0 0 off
78 O 8.034499463 12.036897993 5.480092979 3 3 180.0 0.0 0.0 0.0 0 off
79 O 10.529501144 5.848897791 5.480092979 3 3 180.0 0.0 0.0 0.0 0 off
80 O 1.846499260 6.527102613 6.895907425 3 3 180.0 0.0 0.0 0.0 0 off
81 O 0.707907223 1.846499260 12.036897993 3 3 180.0 0.0 0.0 0.0 0 off
82 O 11.668093181 10.529501144 0.339102411 3 3 180.0 0.0 0.0 0.0 0 off
83 O 11.668093181 8.034499463 6.527102613 3 3 180.0 0.0 0.0 0.0 0 off
84 O 0.707907223 4.341500942 5.848897791 3 3 180.0 0.0 0.0 0.0 0 off
85 O 6.895907425 4.341500942 0.339102411 3 3 180.0 0.0 0.0 0.0 0 off
86 O 5.480092979 8.034499463 12.036897993 3 3 180.0 0.0 0.0 0.0 0 off
87 O 5.480092979 10.529501144 5.848897791 3 3 180.0 0.0 0.0 0.0 0 off
88 O 6.895907425 1.846499260 6.527102613 3 3 180.0 0.0 0.0 0.0 0 off
89 O 9.989907526 2.754897690 1.247500841 3 3 180.0 0.0 0.0 0.0 0 off
90 O 2.386092878 9.621102714 11.128499564 3 3 180.0 0.0 0.0 0.0 0 off
91 O 8.574093080 9.621102714 7.435501043 3 3 180.0 0.0 0.0 0.0 0 off
92 O 3.801907324 2.754897690 4.940499361 3 3 180.0 0.0 0.0 0.0 0 off
93 O 3.801907324 3.433102512 11.128499564 3 3 180.0 0.0 0.0 0.0 0 off
94 O 8.574093080 8.942897892 1.247500841 3 3 180.0 0.0 0.0 0.0 0 off
95 O 2.386092878 8.942897892 4.940499361 3 3 180.0 0.0 0.0 0.0 0 off
96 O 9.989907526 3.433102512 7.435501043 3 3 180.0 0.0 0.0 0.0 0 off
97 O 8.942897892 4.940499361 2.386092878 3 3 180.0 0.0 0.0 0.0 0 off
98 O 3.433102512 7.435501043 9.989907526 3 3 180.0 0.0 0.0 0.0 0 off
99 O 3.433102512 11.128499564 3.801907324 3 3 180.0 0.0 0.0 0.0 0 off
100 O 8.942897892 1.247500841 8.574093080 3 3 180.0 0.0 0.0 0.0 0 off
101 O 9.621102714 7.435501043 8.574093080 3 3 180.0 0.0 0.0 0.0 0 off
102 O 2.754897690 4.940499361 3.801907324 3 3 180.0 0.0 0.0 0.0 0 off
103 O 2.754897690 1.247500841 9.989907526 3 3 180.0 0.0 0.0 0.0 0 off
104 O 9.621102714 11.128499564 2.386092878 3 3 180.0 0.0 0.0 0.0 0 off
105 O 11.128499564 3.801907324 3.433102512 3 3 180.0 0.0 0.0 0.0 0 off
106 O 1.247500841 8.574093080 8.942897892 3 3 180.0 0.0 0.0 0.0 0 off
107 O 4.940499361 2.386092878 8.942897892 3 3 180.0 0.0 0.0 0.0 0 off
108 O 7.435501043 9.989907526 3.433102512 3 3 180.0 0.0 0.0 0.0 0 off
109 O 1.247500841 9.989907526 2.754897690 3 3 180.0 0.0 0.0 0.0 0 off
110 O 11.128499564 2.386092878 9.621102714 3 3 180.0 0.0 0.0 0.0 0 off
111 O 7.435501043 8.574093080 9.621102714 3 3 180.0 0.0 0.0 0.0 0 off
112 O 4.940499361 3.801907324 2.754897690 3 3 180.0 0.0 0.0 0.0 0 off
113 O 5.848897791 6.895907425 8.034499463 3 3 180.0 0.0 0.0 0.0 0 off
114 O 6.527102613 5.480092979 4.341500942 3 3 180.0 0.0 0.0 0.0 0 off
115 O 0.339102411 5.480092979 1.846499260 3 3 180.0 0.0 0.0 0.0 0 off
116 O 12.036897993 6.895907425 10.529501144 3 3 180.0 0.0 0.0 0.0 0 off
117 O 6.527102613 0.707907223 10.529501144 3 3 180.0 0.0 0.0 0.0 0 off
118 O 5.848897791 11.668093181 1.846499260 3 3 180.0 0.0 0.0 0.0 0 off
119 O 12.036897993 11.668093181 4.341500942 3 3 180.0 0.0 0.0 0.0 0 off
120 O 0.339102411 0.707907223 8.034499463 3 3 180.0 0.0 0.0 0.0 0 off
121 O 8.034499463 5.848897791 6.895907425 3 3 180.0 0.0 0.0 0.0 0 off
122 O 4.341500942 6.527102613 5.480092979 3 3 180.0 0.0 0.0 0.0 0 off
123 O 1.846499260 0.339102411 5.480092979 3 3 180.0 0.0 0.0 0.0 0 off
124 O 10.529501144 12.036897993 6.895907425 3 3 180.0 0.0 0.0 0.0 0 off
125 O 10.529501144 6.527102613 0.707907223 3 3 180.0 0.0 0.0 0.0 0 off
126 O 1.846499260 5.848897791 11.668093181 3 3 180.0 0.0 0.0 0.0 0 off
127 O 4.341500942 12.036897993 11.668093181 3 3 180.0 0.0 0.0 0.0 0 off
128 O 8.034499463 0.339102411 0.707907223 3 3 180.0 0.0 0.0 0.0 0 off
129 O 6.895907425 8.034499463 5.848897791 3 3 180.0 0.0 0.0 0.0 0 off
130 O 5.480092979 4.341500942 6.527102613 3 3 180.0 0.0 0.0 0.0 0 off
131 O 5.480092979 1.846499260 0.339102411 3 3 180.0 0.0 0.0 0.0 0 off
132 O 6.895907425 10.529501144 12.036897993 3 3 180.0 0.0 0.0 0.0 0 off
133 O 0.707907223 10.529501144 6.527102613 3 3 180.0 0.0 0.0 0.0 0 off
134 O 11.668093181 1.846499260 5.848897791 3 3 180.0 0.0 0.0 0.0 0 off
135 O 11.668093181 4.341500942 12.036897993 3 3 180.0 0.0 0.0 0.0 0 off
136 O 0.707907223 8.034499463 0.339102411 3 3 180.0 0.0 0.0 0.0 0 off
137 O 3.801907324 8.942897892 7.435501043 3 3 180.0 0.0 0.0 0.0 0 off
138 O 8.574093080 3.433102512 4.940499361 3 3 180.0 0.0 0.0 0.0 0 off
139 O 2.386092878 3.433102512 1.247500841 3 3 180.0 0.0 0.0 0.0 0 off
140 O 9.989907526 8.942897892 11.128499564 3 3 180.0 0.0 0.0 0.0 0 off
141 O 9.989907526 9.621102714 4.940499361 3 3 180.0 0.0 0.0 0.0 0 off
142 O 2.386092878 2.754897690 7.435501043 3 3 180.0 0.0 0.0 0.0 0 off
143 O 8.574093080 2.754897690 11.128499564 3 3 180.0 0.0 0.0 0.0 0 off
144 O 3.801907324 9.621102714 1.247500841 3 3 180.0 0.0 0.0 0.0 0 off
145 O 2.754897690 11.128499564 8.574093080 3 3 180.0 0.0 0.0 0.0 0 off
146 O 9.621102714 1.247500841 3.801907324 3 3 180.0 0.0 0.0 0.0 0 off
147 O 9.621102714 4.940499361 9.989907526 3 3 180.0 0.0 0.0 0.0 0 off
148 O 2.754897690 7.435501043 2.386092878 3 3 180.0 0.0 0.0 0.0 0 off
149 O 3.433102512 1.247500841 2.386092878 3 3 180.0 0.0 0.0 0.0 0 off
150 O 8.942897892 11.128499564 9.989907526 3 3 180.0 0.0 0.0 0.0 0 off
151 O 8.942897892 7.435501043 3.801907324 3 3 180.0 0.0 0.0 0.0 0 off
152 O 3.433102512 4.940499361 8.574093080 3 3 180.0 0.0 0.0 0.0 0 off
153 O 4.940499361 9.989907526 9.621102714 3 3 180.0 0.0 0.0 0.0 0 off
154 O 7.435501043 2.386092878 2.754897690 3 3 180.0 0.0 0.0 0.0 0 off
155 O 11.128499564 8.574093080 2.754897690 3 3 180.0 0.0 0.0 0.0 0 off
156 O 1.247500841 3.801907324 9.621102714 3 3 180.0 0.0 0.0 0.0 0 off
157 O 7.435501043 3.801907324 8.942897892 3 3 180.0 0.0 0.0 0.0 0 off
158 O 4.940499361 8.574093080 3.433102512 3 3 180.0 0.0 0.0 0.0 0 off
159 O 1.247500841 2.386092878 3.433102512 3 3 180.0 0.0 0.0 0.0 0 off
160 O 11.128499564 9.989907526 8.942897892 3 3 180.0 0.0 0.0 0.0 0 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
10.717930793818132 9.074551812700367e-17 -2.1923727607153453e-16
-3.57264382533838 10.10496197906485 -2.6304732085865835e-15
-3.5726438253383948 -5.052481471918601 8.751153499640225
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization NC # On|Off|NC
scf.SpinOrbit.Coupling on
scf.Constraint.NC.Spin on # on|on2|off, default=off
scf.Constraint.NC.Spin.v 0.5 # default=0.0(eV)
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 300.0 # default=150 (Ry)
scf.maxIter 3000 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 4 4 4 # means n1 x n2 x n3 a regular mesh method
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.200 # default=0.30 The keyword ’scf.Init.Mixing.Weight’ gives the initial mixing weight used by the simple mixing, the GR-Pulay, the RMM-DIIS, the Kerker, the RMM-DIISK, the RMM-DIISV, and the RMM-DIISH methods. The valid range is 0 <scf.Init.Mixing.Weight< 1.
scf.Min.Mixing.Weight 0.001 # default=0.001 The keyword ’scf.Min.Mixing.Weight’ gives the lower limit of a mixing weight in the simple and Kerkermixing methods.
scf.Max.Mixing.Weight 0.800 # default=0.40 同上
scf.Mixing.History 30 # default=5 Around 30 is a better choice
scf.Mixing.StartPulay 30 # default=6
scf.Mixing.EveryPulay 1 # default=5
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
scf.Hubbard.U on
scf.DFTU.Type 2
#
# Hubbard.U
#
#scf.Hubbard.Occupation onsite/full/dual(这三个只在LDA+U中使用)
<Hubbard.U.values # eV
Y 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 0.0
Fe 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 4.0
O 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0
Hubbard.U.values>
<Hubbard.J.values # eV
Y 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 0.0
Fe 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 0.3
O 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0
Hubbard.J.values>
#
#Band dispersion
#
Band.dispersion on
#<Band.KPath.UnitCell
# 12.3 0.00 0.00
# 0.00 12.3 0.00
# 0.00 0.00 12.3
#Band.KPath.UnitCell>
Band.Nkpath 2
<Band.kpath
20 0.25 0.25 0.25 0.0 0.0 0.0 P Γ
20 0.00 0.00 0.00 0.5 0.5 -0.5 Γ H
Band.kpath>
So if that erros are related my input.dat or systems my choosen?
Thanks for recieve my emails.
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Re: My process was killed when I investigate YIG with 160 atoms