errors in the inputfile |
- Date: 2007/06/27 10:02
- Name: z.w. Zhu
<sohusohuzu@sohu.com>
- hello:
When I run openmx,a wrong information appears.I'm a beginner and it's appreciate for your answer.
Format error for Atoms.SpeciesAndCoordinates
Format error for Atoms.SpeciesAndCoordinates
Format error for Atoms.SpeciesAndCoordinatesFormat error for Atoms.SpeciesAndCoordinates
errors in the inputfile
errors in the inputfileerrors in the inputfile
errors in the inputfile
It's my inputfile .
System.CurrrentDirectory /home/zuzu/work # default=./
System.Name FeMnFe
DATA.PATH /home/zuzu/openmx3.2/DFT_DATA/
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# restart using *.rst
#
scf.restart off # on|off, default=off
#
# Definition of Atomic Species
#
Species.Number 5
<Definition.of.Atomic.Species
Fe Fe5.0 Fe_LDA
Mn Mn5.0 Mn_LDA
O O4.0 O_LDA
C C4.0 C_LDA
H H4.0 H_LDA
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 71
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Fe 0.3402700000 0.6597300000 0.5000000000 7.0 7.0
2 Fe 0.6597300000 0.3402700000 0.5000000000 7.0 7.0
3 Mn 0.0000000000 0.0000000000 0.0000000000 8.0 7.0
4 O 0.3558100000 0.4865900000 0.3733000000 3.0 3.0
5 O 0.4865900000 0.3558100000 0.3733000000 3.0 3.0
6 O 0.4932100000 0.1363900000 0.6218000000 3.0 3.0
7 O 0.1363900000 0.4932100000 0.6218000000 3.0 3.0
8 O 0.1383500000 0.6232500000 0.3710000000 3.0 3.0
9 O 0.3767500000 0.8616500000 0.6290000000 3.0 3.0
10 O 0.6232500000 0.1383500000 0.3710000000 3.0 3.0
11 O 0.8616500000 0.3767500000 0.6290000000 3.0 3.0
12 O 0.5067900000 0.8636100000 0.3782000000 3.0 3.0
13 O 0.8636100000 0.5067900000 0.3782000000 3.0 3.0
14 O 0.6441900000 0.5134100000 0.6267000000 3.0 3.0
15 O 0.5134100000 0.6441900000 0.6267000000 3.0 3.0
16 C 0.0709000000 0.1533000000 0.1892000000 2.0 2.0
17 C 0.1533000000 0.0709000000 0.1892000000 2.0 2.0
18 C 0.1188000000 0.2526000000 0.0659000000 2.0 2.0
19 C 0.2526000000 0.1188000000 0.0659000000 2.0 2.0
20 C 0.0682000000 0.3682000000 0.0282000000 2.0 2.0
21 C 0.3682000000 0.0682000000 0.0282000000 2.0 2.0
22 C 0.4538000000 0.4538000000 0.4268000000 2.0 2.0
23 C 0.2321000000 0.2321000000 0.9909000000 2.0 2.0
24 C 0.3182000000 0.3182000000 0.8561000000 2.0 2.0
25 C 0.4631900000 0.0004100000 0.5738000000 2.0 2.0
26 C 0.0004100000 0.4631900000 0.5738000000 2.0 2.0
27 C 0.1448000000 0.9582000000 0.3017000000 2.0 2.0
28 C 0.0418000000 0.8552000000 0.6983000000 2.0 2.0
29 C 0.9582000000 0.1448000000 0.3017000000 2.0 2.0
30 C 0.8552000000 0.0418000000 0.6983000000 2.0 2.0
31 C 0.7679000000 0.7679000000 0.0091000000 2.0 2.0
32 C 0.6818000000 0.6818000000 0.1439000000 2.0 2.0
33 C 0.5368100000 0.9995900000 0.4262000000 2.0 2.0
34 C 0.9995900000 0.5368100000 0.4262000000 2.0 2.0
35 C 0.9291000000 0.8467000000 0.8108000000 2.0 2.0
36 C 0.8467000000 0.9291000000 0.8108000000 2.0 2.0
37 C 0.8812000000 0.7474000000 0.9341000000 2.0 2.0
38 C 0.7474000000 0.8812000000 0.9341000000 2.0 2.0
39 C 0.9318000000 0.6318000000 0.9718000000 2.0 2.0
40 C 0.6318000000 0.9318000000 0.9718000000 2.0 2.0
41 H 0.5462000000 0.5462000000 0.5732000000 0.5 0.5
42 H 0.0046000000 0.1980000000 0.3814000000 0.5 0.5
43 H 0.1980000000 0.0046000000 0.3814000000 0.5 0.5
44 H 0.1397000000 0.4639000000 0.0631000000 0.5 0.5
45 H 0.4639000000 0.1397000000 0.0631000000 0.5 0.5
46 H 0.4239000000 0.4239000000 0.8894000000 0.5 0.5
47 H 0.2407000000 0.3211000000 0.7923000000 0.5 0.5
48 H 0.3211000000 0.2407000000 0.7923000000 0.5 0.5
49 H 0.0665000000 0.3765000000 0.9247000000 0.5 0.5
50 H 0.3765000000 0.0665000000 0.9247000000 0.5 0.5
51 H 0.1681000000 0.8819000000 0.2672000000 0.5 0.5
52 H 0.0319000000 0.8931000000 0.3290000000 0.5 0.5
53 H 0.3327000000 0.9741000000 0.0770000000 0.5 0.5
54 H 0.1181000000 0.8319000000 0.7328000000 0.5 0.5
55 H 0.1069000000 0.9681000000 0.6710000000 0.5 0.5
56 H 0.0259000000 0.6673000000 0.9230000000 0.5 0.5
57 H 0.8819000000 0.1681000000 0.2672000000 0.5 0.5
58 H 0.8931000000 0.0319000000 0.3290000000 0.5 0.5
59 H 0.9741000000 0.3327000000 0.0770000000 0.5 0.5
60 H 0.8319000000 0.1181000000 0.7328000000 0.5 0.5
61 H 0.9681000000 0.1069000000 0.6710000000 0.5 0.5
62 H 0.6673000000 0.0259000000 0.9230000000 0.5 0.5
63 H 0.5761000000 0.5761000000 0.1106000000 0.5 0.5
64 H 0.7593000000 0.6789000000 0.2077000000 0.5 0.5
65 H 0.6789000000 0.7593000000 0.2077000000 0.5 0.5
66 H 0.9335000000 0.6235000000 0.0753000000 0.5 0.5
67 H 0.6235000000 0.9335000000 0.0753000000 0.5 0.5
68 H 0.9954000000 0.8020000000 0.6186000000 0.5 0.5
69 H 0.8020000000 0.9954000000 0.6186000000 0.5 0.5
70 H 0.8603000000 0.5361000000 0.9369000000 0.5 0.5
71 H 0.5361000000 0.8603000000 0.9369000000 0.5 0.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
+4.5315000000 -8.5715000000 +0.0000000000
+4.5315000000 +8.5715000000 +0.0000000000
-0.5882452019 +0.0000000000 +9.1962053360
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 100.0 # default=300 (K)
scf.energycutoff 250.0 # default=150 (Ry)
scf.maxIter 60 # default=40
scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.10 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-11 # default=1.0e-6 (Hartree)
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3200.0 # 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 12 # default=12
orbitalOpt.MD.maxIter 2 # 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 4.0 # default=5.0 (Ang)
orderN.NumHoppings 1 # default=2
#
# MD or Geometry Optimization
#
MD.Type diis # Nomd|Opt|NVE|NVT_VS|NVT_NH
# Constraint_Opt|DIIS2|Constraint_DIIS2
MD.Opt.DIIS.History 4
MD.Opt.StartDIIS 5 # default=5
MD.maxIter 100 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
#
# MO output
#
MO.fileout off # on|off, default=off
num.HOMOs 2 # default=1
num.LUMOs 2 # default=1
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -10.0 10.0 # default = -20 20
Dos.Kgrid 1 1 1 # default = Kgrid1 Kgrid2 Kgrid3
#
# output Hamiltonian and overlap
#
HS.fileout off # on|off, default=off
 | |
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Re: errors in the inputfile