Error occurs when running scf |
- Date: 2025/04/02 14:06
- Name: Tieyuan Bian
<22117712r@connect.polyu.hk>
- Hi developers,
I want to run scf using follwoing input file:
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name FAPbI3
DATA.PATH ../../program/openmx3.9/DFT_DATA19 # default=../DFT_DATA19
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
HS.fileout on # on|off, default=off
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization NC # On|Off|NC
scf.SpinOrbit.Coupling on
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 200 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 4 4 4 # 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-6 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type Nomd # 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 -20.0 20.0 # default = -20 20
Dos.Kgrid 1 1 1 # default = Kgrid1 Kgrid2 Kgrid3
#
# Definition of Atomic Species
#
Species.Number 5
<Definition.of.Atomic.Species
Pb Pb8.0-s3p2d2 Pb_PBE19
N N6.0-s2p2d1 N_PBE19
H H6.0-s2p1 H_PBE19
I I7.0-s3p2d2 I_PBE19
C C6.0-s2p2d1 C_PBE19
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 12
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 I 2.5873500 3.3100500 3.5063500 3.50 3.50
2 I 2.4532100 0.0000000 6.6229200 3.50 3.50
3 I 6.1952400 3.3100500 0.4126800 3.50 3.50
4 Pb 2.9352100 3.3100500 0.1376700 7.00 7.00
5 C 5.7765100 0.0000000 3.6846700 2.00 2.00
6 N 0.5289100 0.0000000 2.9961100 2.50 2.50
7 H 5.9337300 0.0000000 4.8150900 0.50 0.50
8 H 5.2148900 5.6807800 3.3597100 0.50 0.50
9 H 5.2148900 0.9393200 3.3597100 0.50 0.50
10 H 1.1078000 5.7460800 3.2698600 0.50 0.50
11 H 1.1078000 0.8740300 3.2698600 0.50 0.50
12 H 0.4605900 0.0000000 1.9212800 0.50 0.50
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
6.6534836 0.0000000 0.0000000
0.0000000 6.6201009 0.0000000
-0.3303000 0.0000000 6.7031029
Atoms.UnitVectors>
However, after several seconds, the program exited and showed error:
The job 471 is running on polyucmp-MZ73-LM0-000
The number of threads in each node for OpenMP parallelization is 1.
*******************************************************
*******************************************************
Welcome to OpenMX Ver. 3.9.9
Copyright (C), 2002-2019, 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.
*******************************************************
*******************************************************
<Input_std> Your input file was normally read.
<Input_std> The system includes 5 species and 12 atoms.
*******************************************************
PAO and VPS
*******************************************************
<SetPara_DFT> PAOs of species Pb were normally found.
<SetPara_DFT> PAOs of species N were normally found.
<SetPara_DFT> PAOs of species H were normally found.
<SetPara_DFT> PAOs of species I were normally found.
<SetPara_DFT> PAOs of species C were normally found.
<SetPara_DFT> VPSs of species Pb were normally found.
Pb_PBE19.vps is j-dependent.
<SetPara_DFT> VPSs of species N were normally found.
N_PBE19.vps is j-dependent.
<SetPara_DFT> VPSs of species H were normally found.
H_PBE19.vps is j-dependent.
<SetPara_DFT> VPSs of species I were normally found.
I_PBE19.vps is j-dependent.
<SetPara_DFT> VPSs of species C were normally found.
C_PBE19.vps is j-dependent.
*******************************************************
Fourier transform of PAO and projectors of VNL
*******************************************************
<FT_PAO> Fourier transform of pseudo atomic orbitals
Could not open a file /FAPbI3_rst/FAPbI3.ftpao in FT_PAO
<FT_NLP> Fourier transform of non-local projectors
Could not open a file /FAPbI3_rst/FAPbI3.ftnlp in FT_NLP
<FT_ProExpn_VNA> Fourier transform of VNA separable projectors
Could not open a file /FAPbI3_rst/FAPbI3.ftPEvna in FT_ProExpn_VNA
<FT_VNA> Fourier transform of VNA potentials
Error2: Could not open a file /FAPbI3_rst/FAPbI3.ftCvna in FT_VNA
<FT_ProductPAO> Fourier transform of product of PAOs
Could not open a file /FAPbI3_rst/FAPbI3.ftProPAO in FT_ProductPAO
Since I do not have permission wrint files in root directory. How should I modify the input file to avoid this error?
 | |
Re: Error occurs when running scf