error in running |
- Date: 2011/07/08 20:37
- Name: wsajad
<wsajad44@gmail.com>
- Dear openmx users,
I am able to install openmx on my system successfully but not able to run the input file for ZnS.The following error message is displaying on my terminal :
[openmx@localhost work]$ ./openmx zns.dat
The number of threads in each node for OpenMP parallelization is 1.
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Welcome to OpenMX Ver. 3.5
Copyright (C), 2002-2009, T. Ozaki
OpenMX comes with ABSOLUTELY NO WARRANTY.
This is free software, and you are welcome to
redistribute it under the constitution of the GNU-GPL.
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read the input file and initializing
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<Set_Cluster_UnitCell> automatically determied UnitCell(Ang.)
<Set_Cluster_UnitCell> from atomic positions and Rc of PAOs (margin= 10.00%)
<Set_Cluster_UnitCell> 9.313520 0.000000 0.000000
<Set_Cluster_UnitCell> 0.000000 9.313520 0.000000
<Set_Cluster_UnitCell> 0.000000 0.000000 9.313520
widened unit cell to fit energy cutoff (Ang.)
A = 9.404267 0.000000 0.000000 (80)
B = 0.000000 9.404267 0.000000 (80)
C = 0.000000 0.000000 9.404267 (80)
<Input_std> Your input file was normally read.
<Input_std> The system includes 2 species and 2 atoms.
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PAO and VPS
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<SetPara_DFT> PAOs of species Zn were normally found.
<SetPara_DFT> PAOs of species S were normally found.
<SetPara_DFT> VPSs of species Zn were normally found.
Zn_CA.vps is j-dependent.
In case of scf.SpinOrbit.Coupling=off,
j-dependent pseudo potentials are averaged by j-degeneracy,
which corresponds to a scalar relativistic treatment.
<SetPara_DFT> VPSs of species S were normally found.
S_TM_PCC.vps is l-dependent.
Invalid values for the initial densities of atom 1
Invalid values for the initial densities of atom 2
Input file for ZnS is given below.
#
# orbital and geometry optimizations of a carbon monoxide
# molecule by the LDA and the cluster method
#
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name ZnS
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
Zn Zn_CA Zn_CA
S S6.0 S_TM_PCC
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Zn 0.000 0.000 0.000 3.0 3.0
2 S 0.250 0.250 0.250 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
#<Atoms.UnitVectors
# 10.0 0.0 0.0
# 0.0 10.0 0.0
# 0.0 0.0 10.0
#Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 500.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 50 # default=40
scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.300 # default=0.40
scf.Mixing.History 6 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
scf.ProExpn.VNA on # default=on
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx
#
# 1D FFT
#
1DFFT.NumGridK 700 # default=900
1DFFT.NumGridR 700 # default=900
1DFFT.EnergyCutoff 2600.0 # default=3600 (Ry)
#
# Orbital Optimization
#
orbitalOpt.Method Restricted # Off|Unrestricted|Restricted
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 20 # default=12
orbitalOpt.MD.maxIter 5 # default=5
orbitalOpt.per.MDIter 2 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)
#
# 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
#
# restart using *.rst
#
scf.restart off # on|off, default=off
#
# MD or Geometry Optimization
#
MD.Type opt # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 5 # 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 1 # default=1
num.LUMOs 1 # 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
Kindly guide me how to resolve it.
Regards,
Sajad
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