请教大神，vasp计算能带计算中途停止，怎样解决

wmg166

计算能带计算中途停止，出现这样的提示 ：    The number of bands has been changed from the values supplied          ||      in the INCAR file. This is a result of running the parallel version.   |
|      The orbitals not found in the WAVECAR file will be initialized with    |
|      random numbers, which is usually adequate. For correlated              |
|      calculations, however, you should redo the groundstate calculation.    |
|      I found NBANDS    =      805  now  NBANDS  =     816                   |
|                                                                             |
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found WAVECAR, reading the header
  number of bands has changed, file:   504 present:   816
  trying to continue reading WAVECAR, but it might fail
  number of k-points has changed, file:    33 present:   200
  trying to continue reading WAVECAR, but it might fail
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...


INCAR内容如：
Global Parameters
ISTART =  1            (Read existing wavefunction; if there)
ISPIN  =  1            (Non-Spin polarised DFT)
# ICHARG =  11         (Non-self-consistent: GGA/LDA band structures)
LREAL  = .FALSE.       (Projection operators: automatic)
ENCUT  =  420        (Cut-off energy for plane wave basis set, in eV)
PREC   =  Normal       (Precision level)
LWAVE  = .TRUE.        (Write WAVECAR or not)
LCHARG = .TRUE.        (Write CHGCAR or not)
ADDGRID= .TRUE.        (Increase grid; helps GGA convergence)
# LVTOT  = .TRUE.      (Write total electrostatic potential into LOCPOT or not)
# LVHAR  = .TRUE.      (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT =             (No. of electrons: charged cells; be careful)
# LPLANE = .TRUE.      (Real space distribution; supercells)
# NPAR   = 4           (Max is no. nodes; don't set for hybrids)
# Nwrite = 2           (Medium-level output)
# KPAR   = 2           (Divides k-grid into separate groups)
# NGX    = 500         (FFT grid mesh density for nice charge/potential plots)
# NGY    = 500         (FFT grid mesh density for nice charge/potential plots)
# NGZ    = 500         (FFT grid mesh density for nice charge/potential plots)
LORBIT = 10  
NEDOS = 1000
EMIN = -10
EMAX = 25
NBANDS    =      805     


Static Calculation
ISMEAR =  0            (gaussian smearing method)
SIGMA  =  0.05         (please check the width of the smearing)
NELM   =  60           (Max electronic SCF steps)
EDIFF  =  1E-06        (SCF energy convergence; in eV)  

LDAU =.TRUE.
LDATYPE= 2
  LDAUL =  -1 -1 -1 -1  2  
  LDAUU =   0  0  0  0  2
  LDAUJ =   0 0  0  0  0   
  LMAXMIN= 4

Lewis529

请问楼主问题解决了吗

wmg166

mei