Workstation is hung-up |
- Date: 2009/11/09 12:08
- Name: T.Igarashi
- Dear all,
I tried to run bcc structured Iron system including 128 atoms using OpenMX3.5.
But in the middle of calculation, workstation is hung-up.
I tried many time, but same situations occur again and again.
Could you please tell me how to do to proceed calculation?
Workstation has Core i7 Extreme975 and 12GB memory, Fedora11 OS.
The input data is as follows, quit simple system;
Best regards,
Igarashi
[BOF]---
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name febcc_128
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (1-3)
DATA.PATH ../DFT_DATA06/
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
Fe Fe5.0-s2p2d1 Fe_PBE
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 128
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Fe 0.000000 0.000000 0.000000 8.0 6.0
2 Fe 1.484999 1.484999 1.484999 8.0 6.0
3 Fe 0.000000 0.000000 2.969997 8.0 6.0
4 Fe 1.484999 1.484999 4.454996 8.0 6.0
5 Fe 0.000000 0.000000 5.939994 8.0 6.0
6 Fe 1.484999 1.484999 7.424993 8.0 6.0
7 Fe 0.000000 0.000000 8.909991 8.0 6.0
8 Fe 1.484999 1.484999 10.394990 8.0 6.0
9 Fe 0.000000 2.969997 0.000000 8.0 6.0
10 Fe 1.484999 4.454996 1.484999 8.0 6.0
11 Fe 0.000000 2.969997 2.969997 8.0 6.0
12 Fe 1.484999 4.454996 4.454996 8.0 6.0
13 Fe 0.000000 2.969997 5.939994 8.0 6.0
14 Fe 1.484999 4.454996 7.424993 8.0 6.0
15 Fe 0.000000 2.969997 8.909991 8.0 6.0
16 Fe 1.484999 4.454996 10.394990 8.0 6.0
17 Fe 0.000000 5.939994 0.000000 8.0 6.0
18 Fe 1.484999 7.424993 1.484999 8.0 6.0
19 Fe 0.000000 5.939994 2.969997 8.0 6.0
20 Fe 1.484999 7.424993 4.454996 8.0 6.0
21 Fe 0.000000 5.939994 5.939994 8.0 6.0
22 Fe 1.484999 7.424993 7.424993 8.0 6.0
23 Fe 0.000000 5.939994 8.909991 8.0 6.0
24 Fe 1.484999 7.424993 10.394990 8.0 6.0
25 Fe 0.000000 8.909991 0.000000 8.0 6.0
26 Fe 1.484999 10.394990 1.484999 8.0 6.0
27 Fe 0.000000 8.909991 2.969997 8.0 6.0
28 Fe 1.484999 10.394990 4.454996 8.0 6.0
29 Fe 0.000000 8.909991 5.939994 8.0 6.0
30 Fe 1.484999 10.394990 7.424993 8.0 6.0
31 Fe 0.000000 8.909991 8.909991 8.0 6.0
32 Fe 1.484999 10.394990 10.394990 8.0 6.0
33 Fe 2.969997 0.000000 0.000000 8.0 6.0
34 Fe 4.454996 1.484999 1.484999 8.0 6.0
35 Fe 2.969997 0.000000 2.969997 8.0 6.0
36 Fe 4.454996 1.484999 4.454996 8.0 6.0
37 Fe 2.969997 0.000000 5.939994 8.0 6.0
38 Fe 4.454996 1.484999 7.424993 8.0 6.0
39 Fe 2.969997 0.000000 8.909991 8.0 6.0
40 Fe 4.454996 1.484999 10.394990 8.0 6.0
41 Fe 2.969997 2.969997 0.000000 8.0 6.0
42 Fe 4.454996 4.454996 1.484999 8.0 6.0
43 Fe 2.969997 2.969997 2.969997 8.0 6.0
44 Fe 4.454996 4.454996 4.454996 8.0 6.0
45 Fe 2.969997 2.969997 5.939994 8.0 6.0
46 Fe 4.454996 4.454996 7.424993 8.0 6.0
47 Fe 2.969997 2.969997 8.909991 8.0 6.0
48 Fe 4.454996 4.454996 10.394990 8.0 6.0
49 Fe 2.969997 5.939994 0.000000 8.0 6.0
50 Fe 4.454996 7.424993 1.484999 8.0 6.0
51 Fe 2.969997 5.939994 2.969997 8.0 6.0
52 Fe 4.454996 7.424993 4.454996 8.0 6.0
53 Fe 2.969997 5.939994 5.939994 8.0 6.0
54 Fe 4.454996 7.424993 7.424993 8.0 6.0
55 Fe 2.969997 5.939994 8.909991 8.0 6.0
56 Fe 4.454996 7.424993 10.394990 8.0 6.0
57 Fe 2.969997 8.909991 0.000000 8.0 6.0
58 Fe 4.454996 10.394990 1.484999 8.0 6.0
59 Fe 2.969997 8.909991 2.969997 8.0 6.0
60 Fe 4.454996 10.394990 4.454996 8.0 6.0
61 Fe 2.969997 8.909991 5.939994 8.0 6.0
62 Fe 4.454996 10.394990 7.424993 8.0 6.0
63 Fe 2.969997 8.909991 8.909991 8.0 6.0
64 Fe 4.454996 10.394990 10.394990 8.0 6.0
65 Fe 5.939994 0.000000 0.000000 8.0 6.0
66 Fe 7.424993 1.484999 1.484999 8.0 6.0
67 Fe 5.939994 0.000000 2.969997 8.0 6.0
68 Fe 7.424993 1.484999 4.454996 8.0 6.0
69 Fe 5.939994 0.000000 5.939994 8.0 6.0
70 Fe 7.424993 1.484999 7.424993 8.0 6.0
71 Fe 5.939994 0.000000 8.909991 8.0 6.0
72 Fe 7.424993 1.484999 10.394990 8.0 6.0
73 Fe 5.939994 2.969997 0.000000 8.0 6.0
74 Fe 7.424993 4.454996 1.484999 8.0 6.0
75 Fe 5.939994 2.969997 2.969997 8.0 6.0
76 Fe 7.424993 4.454996 4.454996 8.0 6.0
77 Fe 5.939994 2.969997 5.939994 8.0 6.0
78 Fe 7.424993 4.454996 7.424993 8.0 6.0
79 Fe 5.939994 2.969997 8.909991 8.0 6.0
80 Fe 7.424993 4.454996 10.394990 8.0 6.0
81 Fe 5.939994 5.939994 0.000000 8.0 6.0
82 Fe 7.424993 7.424993 1.484999 8.0 6.0
83 Fe 5.939994 5.939994 2.969997 8.0 6.0
84 Fe 7.424993 7.424993 4.454996 8.0 6.0
85 Fe 5.939994 5.939994 5.939994 8.0 6.0
86 Fe 7.424993 7.424993 7.424993 8.0 6.0
87 Fe 5.939994 5.939994 8.909991 8.0 6.0
88 Fe 7.424993 7.424993 10.394990 8.0 6.0
89 Fe 5.939994 8.909991 0.000000 8.0 6.0
90 Fe 7.424993 10.394990 1.484999 8.0 6.0
91 Fe 5.939994 8.909991 2.969997 8.0 6.0
92 Fe 7.424993 10.394990 4.454996 8.0 6.0
93 Fe 5.939994 8.909991 5.939994 8.0 6.0
94 Fe 7.424993 10.394990 7.424993 8.0 6.0
95 Fe 5.939994 8.909991 8.909991 8.0 6.0
96 Fe 7.424993 10.394990 10.394990 8.0 6.0
97 Fe 8.909991 0.000000 0.000000 8.0 6.0
98 Fe 10.394990 1.484999 1.484999 8.0 6.0
99 Fe 8.909991 0.000000 2.969997 8.0 6.0
100 Fe 10.394990 1.484999 4.454996 8.0 6.0
101 Fe 8.909991 0.000000 5.939994 8.0 6.0
102 Fe 10.394990 1.484999 7.424993 8.0 6.0
103 Fe 8.909991 0.000000 8.909991 8.0 6.0
104 Fe 10.394990 1.484999 10.394990 8.0 6.0
105 Fe 8.909991 2.969997 0.000000 8.0 6.0
106 Fe 10.394990 4.454996 1.484999 8.0 6.0
107 Fe 8.909991 2.969997 2.969997 8.0 6.0
108 Fe 10.394990 4.454996 4.454996 8.0 6.0
109 Fe 8.909991 2.969997 5.939994 8.0 6.0
110 Fe 10.394990 4.454996 7.424993 8.0 6.0
111 Fe 8.909991 2.969997 8.909991 8.0 6.0
112 Fe 10.394990 4.454996 10.394990 8.0 6.0
113 Fe 8.909991 5.939994 0.000000 8.0 6.0
114 Fe 10.394990 7.424993 1.484999 8.0 6.0
115 Fe 8.909991 5.939994 2.969997 8.0 6.0
116 Fe 10.394990 7.424993 4.454996 8.0 6.0
117 Fe 8.909991 5.939994 5.939994 8.0 6.0
118 Fe 10.394990 7.424993 7.424993 8.0 6.0
119 Fe 8.909991 5.939994 8.909991 8.0 6.0
120 Fe 10.394990 7.424993 10.394990 8.0 6.0
121 Fe 8.909991 8.909991 0.000000 8.0 6.0
122 Fe 10.394990 10.394990 1.484999 8.0 6.0
123 Fe 8.909991 8.909991 2.969997 8.0 6.0
124 Fe 10.394990 10.394990 4.454996 8.0 6.0
125 Fe 8.909991 8.909991 5.939994 8.0 6.0
126 Fe 10.394990 10.394990 7.424993 8.0 6.0
127 Fe 8.909991 8.909991 8.909991 8.0 6.0
128 Fe 10.394990 10.394990 10.394990 8.0 6.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
11.879988 0.000000 0.000000
0.000000 11.879988 0.000000
0.000000 0.000000 11.879988
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization On # On|Off
scf.partialCoreCorrection On # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
#scf.Ngrid 10 10 10
scf.maxIter 1000 # default=40
scf.EigenvalueSolver Band # Recursion|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.100 # default=0.40
scf.Mixing.History 20 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
#scf.Mixing.EveryPulay 10
#scf.Kerker.Factor 3.0
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3600.0 # default=3600(Ry)
#
# Orbital Optimization
#
orbitalOpt.Method off # Off|Unrestricted|Restricted
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 30 # default=12
orbitalOpt.MD.maxIter 20 # default=5
orbitalOpt.per.MDIter 2 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2
#
# output of contracted orbitals
#
CntOrb.fileout off # on|off, default=off
Num.CntOrb.Atoms 1 # default=1
<Atoms.Cont.Orbitals
1
Atoms.Cont.Orbitals>
#
# SCF Order-N
#
orderN.HoppingRanges 9.2 # default=5.0 (Ang)
orderN.NumHoppings 3 # default=2
orderN.KrylovH.order 600 # default=400
orderN.recalc.EM off
#
# restart using *.rst
#
scf.restart off # on|off, default=off
#
# MD or Geometry Optimization
#
MD.Type Nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.maxIter 50 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
#
# Band dispersion
#
Band.dispersion off # on|off, default=off
<Band.KPath.UnitCell
3.56 0.00 0.00
0.00 3.56 0.00
0.00 0.00 3.56
Band.KPath.UnitCell>
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 5
<Band.kpath
15 0.0 0.0 0.0 1.0 0.0 0.0 g X
15 1.0 0.0 0.0 1.0 0.5 0.0 X W
15 1.0 0.5 0.0 0.5 0.5 0.5 W L
15 0.5 0.5 0.5 0.0 0.0 0.0 L g
15 0.0 0.0 0.0 1.0 1.0 0.0 g X
Band.kpath>
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 1 # default=2
num.LUMOs 1 # default=2
MO.Nkpoint 1 # default=1
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>
#
# DOS and PDOS
#
Dos.fileout on # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3
HS.fileout off # on|off, default=off
---[EOF]
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