md calculation error |
- Date: 2014/12/10 11:15
- Name: Wang Yuanqing
<yuanqing.wang@riken.jp>
- Dear Ozaki-san,
Recently I have encountered some problems about the calculation performed by OpenMX. Would you please answer for me?
1. I found "*.dat#" files for restart cannot be generated after calculation.
2. In the output file (*.jms) I found some error information:
----------------------------------------------------------------------------------------------------------
Failure of saving /home/usr_name/Aufcc_13_rst/Aufcc_13.crst_check
...
<FT_PAO> Fourier transform of pseudo atomic orbitals
Could not open a file /home/usr_name/Aufcc_13_rst/Aufcc_13.ftpao in FT_PAO
<FT_NLP> Fourier transform of non-local projectors
Could not open a file /home/usr_name/Aufcc_13_rst/Aufcc_13.ftnlp in FT_NLP
<FT_ProExpn_VNA> Fourier transform of VNA separable projectors
Could not open a file /home/usr_name/Aufcc_13_rst/Aufcc_13.ftPEvna in FT_ProExpn_VNA
<FT_VNA> Fourier transform of VNA potentials
Could not open a file /home/usr_name/Aufcc_13_rst/Aufcc_13.ftCvna in FT_VNA
<FT_ProductPAO> Fourier transform of product of PAOs
Could not open a file /home/sur_name/Aufcc_13_rst/Aufcc_13.ftProPAO in FT_ProductPAO
----------------------------------------------------------------------------------------------------------------------------------
3. My *.dat file is pasted below
------------------------------------------------------------------------------------------------------------------------
System.CurrrentDirectory /my_directory/ # default=./
System.Name Aufcc_13
level.of.stdout 2 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
DATA.PATH /home/usr_name/openMX/openmx3.7/DFT_DATA13
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
Au Au7.0-s2p2d2f1 Au_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 13
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Au 0.0227272 0.0227273 2.0400000 8.5 8.5
2 Au 0.0227273 2.0400000 0.0227275 8.5 8.5
3 Au 0.0227273 2.0399999 4.0572727 8.5 8.5
4 Au 0.0227273 4.0572728 2.0400001 8.5 8.5
5 Au 2.0400001 0.0227273 0.0227274 8.5 8.5
6 Au 2.0400000 0.0227273 4.0572726 8.5 8.5
7 Au 4.0572726 0.0227273 2.0400002 8.5 8.5
8 Au 2.0400000 4.0572726 0.0227273 8.5 8.5
9 Au 4.0572727 2.0399999 0.0227273 8.5 8.5
10 Au 2.0400000 2.0400000 2.0400002 8.5 8.5
11 Au 2.0400001 4.0572728 4.0572727 8.5 8.5
12 Au 4.0572728 2.0400000 4.0572728 8.5 8.5
13 Au 4.0572726 4.0572727 2.0400000 8.5 8.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
10.000000 0.000000 0.00000
0.000000 10.000000 0.00000
0.000000 0.000000 10.00000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver Cluster # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type simple # 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 0.200 # default=0.40
scf.Mixing.History 20 # default=5
scf.Mixing.StartPulay 15 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
scf.restart on
#
# MD or Geometry Optimization
#
MD.Type NVT_VS # Nomd|Constant_Energy_MD|Opt
# Constraint_Opt|DIIS2|Constraint_DIIS2
MD.maxIter 500 # default=1
MD.TimeStep 0.2 # default=0.5 (fs)
MD.Opt.criterion 1.0e-11 # default=1.0e-4 (Hartree/bohr)
MD.Opt.DIIS_Mixing 0.1 # default=0.5
<MD.TempControl
3
300 5 2000.0 0.0
400 10 1000.0 0.4
500 40 500.0 0.7
MD.TempControl>
--------------------------------------------------------------------------------------------------------------
4. My shell script for submitting job is pasted below
-------------------------------------------------------------
#!/bin/sh
#------- qsub option ---------#
#MJS: -mpc
#MJS: -proc 32
#MJS: -compiler intel
#MJS: -time 24:00:00
#MJS: -eo
#MJS: -cwd
#MJS: -thread 2
#----- FTL command------#
#FTLDIR: $MJS_CWD
#----Program execution------#
mpirun openmx ./Aufcc_13.dat
---------------------------------------------------------------------
Looking forward to your reply!!!
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