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默默七月

新虫 (小有名气)

应助: 0 (幼儿园)
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[交流] VASP 加电场计算出现错误

-----------------------------------------------------------------------------
|
|    VASP found    3 degrees of freedom                                  |
|    the temperature will equal 2*E(kin)/ (degrees of freedom)             |
|    this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
|    The new definition is more consistent                               |
|                                                                            |
-----------------------------------------------------------------------------

POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
prediction of wavefunctions initialized - no I/O
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)

4 T=    0. E= -.11744587E+02 F= -.11744587E+02 E0= -.11744587E+02  EK= 0.55630E-08 SP= 0.00E+00 SK= 0.00E+00 bond charge predicted
LAPACK: Routine ZPOTRF failed!          1          1          1
LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed!          1          1          1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          1          1          1
LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed!          1          1          1
LAPACK: Routine ZPOTRF failed!application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
INCAR
SYSTEM = 0
Startparameter for this Run:
NWRITE =    2; LPETIM=F write-flag & timer
ISTART =    0 job : 0-new  1-cont  2-samecut
  #ICHARG = 11
LREAL  =.FALSE.
EDIFF  = 1E-6
EDIFFG =-0.01
LORBIT = 12
LASPH  = .TRUE.
LMAXMIX = 4
ENCUT= 500

# Ionic Relaxation
  # PSTRESS = 0
NSW =    200
  # IBRION =    2
ISIF =    2
POTIM =  0.10
LDIPOL=.TRUE.
IDIPOL=3
EFIELD=0.01
# ISPIN = 2
# MAGMOM  = 0 0 0  0 0 0
# LSORBIT = .TRUE.
# SAXIS = 0 0 1
# NBANDS  = 24

DOS related values:
ISMEAR =    0; SIGMA  = .05;
Electronic Relaxation 2
IALGO  =    38 algorithm
LDIAG  =    T sub-space diagonalisation
LREAL  =    A real-space projection
~
KPOINTS
Automatic generation
0
Gamma
15 15 1
0.0  0.0  0.0
我是在优化好的基础上在真空层方向加了0.01ev/A的电场，提交计算出现这样错误，请大神帮忙看一下，谢谢！

~

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