Problems with polB code in OpenMX3.2 version |
- Date: 2007/07/20 19:44
- Name: Guang-Yu Guo
<gyguo@phys.ntu.edu.tw>
Dear Prof. Ozaki,
(1) I tried to calculate electric polarization for several systems using
the polB code in latest OpenMX package (3.2) but always failed.
The error message is
******************************************************************
******************************************************************
polB:
code for calculating the electric polarization of bulk systems
Copyright (C), 2006-2007, Fumiyuki Ishii and Taisuke Ozaki
This is free software, and you are welcome to
redistribute it under the constitution of the GNU-GPL.
******************************************************************
******************************************************************
Failure of reading the scfout file (BTO-Ps.out).
Previous eigenvalue solver = p0_27927: p4_error: interrupt SIGSEGV: 11.
This problem occurs whenever I used our own PC clusters or the PC clusters
at RICS or other computors I have used. However, this problem did not
occur when I used the earlier versions of the OpenMX.
As an example, I enclose the input file for BaTiO3 at the end of this message.
(2) It is great that the polB code can now be run in parallel. Nonetheless,
I think that perhaps the polB code included in the OpenMX3.2 is still the
series version. Where can I find a parallel version of polB.
Many thanks.
Best regards,
Guang-Yu
--------------------------- BaTiO3.dat -------------------------------
#
# SCF calculation of a bulk MnO by the LSDA-CA and the band method
#
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name BTO-Ps
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 2 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 3
<Definition.of.Atomic.Species
Ba Ba6.0-s3p3d1 Ba_LDA
Ti Ti5.5_sie3-s3p3d2 Ti_sie3
O O4.0_sie-s3p3d1 O_sie
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 5
Atoms.SpeciesAndCoordinates.Unit AU # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=AU
1 Ba 0.00000 0.00000 0.00000 5.0 5.0 0
2 Ti 3.78512 3.78512 3.94046 6.0 6.0 0
3 O 3.78512 3.78512 -0.18926 3.0 3.0 0
4 O 0.00000 3.78512 3.67157 3.0 3.0 0
5 O 3.78512 0.00000 3.67157 3.0 3.0 0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit AU # Ang|AU
<Atoms.UnitVectors # unit=AU
7.57025 0.00000 0.00000
0.00000 7.57025 0.00000
0.00000 0.00000 7.57025
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.partialCoreCorrection On # On|Off
scf.ElectronicTemperature 0.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 500 # default=40
scf.EigenvalueSolver Band # Recursion|Cluster|Band
scf.Kgrid 6 6 6 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.010 # default=0.001
scf.Max.Mixing.Weight 0.500 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.criterion 1.0e-7 # 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 5 # default=5
orbitalOpt.per.MDIter 20 # 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 3 # default=1
<Atoms.Cont.Orbitals
1
2
3
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 Nomd # Nomd|Constant_Energy_MD|Opt
MD.maxIter 100 # default=1
MD.TimeStep 0.01 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
#
# restarting using a restart file, *.rst
#
scf.restart off # on|off , default=off
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 3 # default=1
num.LUMOs 3 # default=1
MO.Nkpoint 1 # default=1
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>
#
# Band dispersion
#
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.dispersion on # on|off, default=off
Band.Nkpath 2
<Band.kpath
60 0.5 0.0 0.0 0.0 0.0 0.0 X G
60 0.0 0.0 0.0 0.0 0.0 0.5 G Z
Band.kpath>
#
# DOS and LDOS
#
Dos.fileout on # on|off , default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 8 8 8 # default = Kgrid1 Kgrid2 Kgrid3
#
# output Hamiltonian and overlap
#
HS.fileout on # on|off, default=off
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Re: Problems with polB code in OpenMX3.2 version