Dr. |
- Date: 2006/09/28 10:39
- Name: Hyuk Soon Choi
<hyuksoon.choi@gmail.com>
- Dear Dr. Ozaki,
I am trying to run a optimization job for Ge2Sb2Te5 crystalline structure
using DC method. But unfortunately, as being a novice to Open_MX, I got only
error messages which I really do not understand. I copied a sample input file
and modified the atom specification section, so ther might be an unnecessary
part in my input. Please look my input and
let me know what I am doing wrong.
Thank you.
Hyuk Soon Choi, Ph. D.
----------------------- Unit Cell information---------------
PBC 4.2247 4.2247 17.2391 90.0000 90.0000 120.0000 (P-3M1)
Te1 0.000000000 0.000000000 0.000000000 XXXX 1 xx Te 0.000
Ge1 2.112349987 1.219565834 1.829068465 XXXX 1 xx Ge 0.000
Te3 2.112349987 1.219565834 7.193875979 XXXX 1 xx Te 0.000
Te2 -0.000000000 2.439131667 3.559873940 XXXX 1 xx Te 0.000
Ge2 0.000000000 0.000000000 5.628565963 XXXX 1 xx Sb 0.000
----------------------- End of Unit Cell information---------------
--------------------Start of Input---------------
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name GST225
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 3
<Definition.of.Atomic.Species
Ge Ge6.5-s2p2d1 Ge_PBE
Sb Sb6.5-s2p2d1 Sb_PBE
Te Te6.5-s2p2d1 Te_PBE
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 5
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Te 0.000000000 0.000000000 0.000000000 3.0 3.0
2 Ge 2.112349987 1.219565834 1.829068465 2.0 2.0
3 Te 2.112349987 1.219565834 7.193875979 3.0 3.0
4 Te -0.000000000 2.439131667 3.559873940 3.0 3.0
5 Sb 0.000000000 0.000000000 5.628565963 2.5 2.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang
4.2247 0.0 0.0
0.0 4.2247 0.0
0.0 0.0 17.2391
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization off # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 100.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver DC # Recursion|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 3 3 3 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.40
scf.Mixing.History 6 # default=5
scf.Mixing.StartPulay 12 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3600.0 # default=3DFFT.EnergyCutoff*3.0 (Ry)
#
# Orbital Optimization
#
orbitalOpt.Method off # Off|Unrestricted|Restricted
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 15 # default=12
orbitalOpt.MD.maxIter 4 # default=5
orbitalOpt.per.MDIter 4 # 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 8.389 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
orderN.KrylovH.order 800 # default=400
#
# MD or Geometry Optimization
#
MD.Type diis # Nomd|Constant_Energy_MD|Opt
MD.Opt.DIIS.History 4
MD.Opt.StartDIIS 5 # default=5
MD.maxIter 100 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-6 # default=1.0e-4 (Hartree/bohr)
#
# Band dispersion
#
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.dispersion off # on|off, default=off
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=1
num.LUMOs 1 # default=1
MO.Nkpoint 2 # default=1
<MO.kpoint
0.0 0.0 0.0
0.3 0.0 0.0
MO.kpoint>
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3
--------------------End of Input---------------
----------------Error Message---------------------
Invalid values for the initial densities of atom 1
Invalid values for the initial densities of atom 2
Invalid values for the initial densities of atom 3
Invalid values for the initial densities of atom 4
Invalid values for the initial densities of atom 5
--------------------------------------------------
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