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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>
e
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