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虫号: 739801
注册: 2009-04-03

[交流] 【求助】开启自旋轨道耦合后的PDOS问题

VO2体系，开启自旋轨道耦合后PDOS异常

如下
-8.000  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00（一列）
   0.000  0.0000E+00  0.0000E+00  0.0000E+00（另一列）

PDOS就是上面两列的无限重复，而上面两列，其中一列三十几行，另一列只有三行，是代表什么意思呢？
INCAR 如下
SYSTEM =VO2_vasp

Startparameter for this Run:
NWRITE =    2
LPETIM =    F       ! write-flag & timer
LMAXMIX=    4
ISTART =    1       ! job: 0-new  1-cont  2-samecut
ICHARG =    11    ! 2 atomic  11 scf
ISPIN  =    1       ! 1/2

Electronic Relaxation 1
PREC =    normal
NELM =    150
EDIFF  =    1E-04 stopping-criterion for ELM

Ionic Relaxation
NSW =    0 number of steps for IOM
NBLOCK =    1    inner block;
KBLOCK =    5    outer block
IBRION =    2    ionic relax: 0-MD 1-quasi-New 2-CG
ISIF =    0    stress and relaxation
ISYM =    1
LCORR  =    T    Harris-correction to forces

POTIM  = 1.50    time-step for ion-motion
TEBEG  = 1873.0
TEEND  = 1873.0    initial temperature
SMASS  = 3.00    Nose mass-parameter (am)

  Mass of Ions in am

DOS related values:
ISMEAR =    -5
SIGMA  = .20    broadening in eV -4-tet -1-fermi 0-gaus

Electronic Relaxation 2
IALGO  =    38    algorithm
LDIAG  =    T    sub-space diagonalisation
LREAL  =    T    real-space projection

LDAU    = .TRUE.
LDAUTYPE = 2
LDAUL = 2 -1
LDAUU = 4.8 0.0
LDAUJ = 0.8 0.0
LWAVE = .FALSE.

LSORBIT  = .TRUE.

NEDOS =1000    numberof grid point
EMIN =-8       minimum energy for evaluation of DOS
EMAX =14       maximum energy for evaluation of DOS
LORBIT  =11
NPAR =1

求高人指点！

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