Error reported in the slab model of the large system |
- Date: 2023/02/14 05:02
- Name: Xinliang Huang
<xilhuang@foxmail.com>
- Hi,
I use OpenMX to calculate a slab model to specifically calculate the band of the 001 surface of Cd3As2 cell. I use 3 cell layers, with a total of 480 atoms, hoping to correspond with the surface state of the existing articles. The error is reported as follows:
...
******************* MD= 1 SCF=79 *******************
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Solving the eigenvalue problem...
KGrids1: -0.33333 0.00000 0.33333
KGrids2: -0.33333 -0.00000 0.33333
KGrids3: 0.00000
<Band_DFT> Eigen, time=206.762972
<Band_DFT> DM, time=0.000000
1 Cd MulP 5.8843 5.8843 sum 11.7686
2 Cd MulP 5.8843 5.8843 sum 11.7686
3 Cd MulP 5.8789 5.8789 sum 11.7577
4 Cd MulP 5.8847 5.8847 sum 11.7694
5 Cd MulP 5.8843 5.8843 sum 11.7686
6 Cd MulP 5.8843 5.8843 sum 11.7685
7 Cd MulP 5.8872 5.8872 sum 11.7744
8 Cd MulP 5.8843 5.8843 sum 11.7686
9 Cd MulP 5.8843 5.8843 sum 11.7686
10 Cd MulP 5.8844 5.8844 sum 11.7687
11 Cd MulP 5.8843 5.8843 sum 11.7686
12 Cd MulP 5.8838 5.8838 sum 11.7677
13 Cd MulP 5.8838 5.8838 sum 11.7677
14 Cd MulP 5.8843 5.8843 sum 11.7686
15 Cd MulP 5.8844 5.8844 sum 11.7687
16 Cd MulP 5.8843 5.8843 sum 11.7686
17 Cd MulP 5.8843 5.8843 sum 11.7686
18 Cd MulP 5.8872 5.8872 sum 11.7744
19 Cd MulP 5.8789 5.8789 sum 11.7577
20 Cd MulP 5.8843 5.8843 sum 11.7686
..........
......
Sum of MulP: up = 3168.00000 down = 3168.00000
total= 6336.00000 ideal(neutral)= 6336.00000
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.010000000000
<DFT> Uele =-4608.024859091573 dUele = 0.000000000097
<DFT> NormRD = 0.000000000085 Criterion = 0.000000000100
Band_DFT_kpath start
kpath
1 ( 0.500000000000000 0.500000000000000 0.000000000000000)->( 0.000000000000000 0.000000000000000 0.000000000000000)
2 ( 0.000000000000000 0.000000000000000 0.000000000000000)->(-0.500000000000000 -0.500000000000000 0.000000000000000)
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 72309 RUNNING AT node11
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 72310 RUNNING AT node11
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
...
I would appreciate it if you could give me some suggestions. My input file is as follows:
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name cd3as2
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
DATA.PATH /job/huangxl_job/software/OpenMX/openmx3.9/DFT_DATA19
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
Cd Cd7.0-s3p2d2 Cd_PBE19
As As7.0-s3p2d2 As_PBE19
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 480
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Cd 0.1070823442223783 0.1108851602919720 0.3454517753587357 6 6 0 0 0 0 1
2 Cd 0.1070823442223783 0.1108851602919720 0.6252461355941480 6 6 0 0 0 0 1
3 Cd 0.1070823442223783 0.1108851602919720 0.9050404958295605 6 6 0 0 0 0 1
...
478 As 0.7500001356728223 0.2405007282614908 0.1152827294092047 7.5 7.5 0 0 0 0 1
479 As 0.7500001356728223 0.2405007282614908 0.3950770896446171 7.5 7.5 0 0 0 0 1
480 As 0.7500001356728223 0.2405007282614908 0.6748714498800293 7.5 7.5 0 0 0 0 1
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
12.9063679279122514 0.0000000000000000 0.0000000000000000
0.0000000061498270 12.9063677078429890 0.0000000000000000
-0.0000024479330538 -0.0000025006273497 92.7496987817952743
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.SpinOrbit.Coupling off # On|Off, default=off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 900 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 3 3 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.01 # default=0.001
scf.Max.Mixing.Weight 0.10 # default=0.40
scf.Mixing.History 50 # default=5
scf.Mixing.StartPulay 20 # default=6
#scf.Mixing.EveryPulay 5 # default=1
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
#scf.restart on
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
#
# Band dispersion
#
Band.dispersion on # on|off, default=off
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 2
<Band.kpath
50 0.50 0.50 0.00 0.00 0.00 0.00 k G
50 0.00 0.00 0.00 -0.50 -0.50 0.00 G k
Band.kpath>
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Re: Error reported in the slab model of the large system