vasp计算能带报错，出现plane wave coefficients changed怎么办？

wmg166

WAVECAR: different cutoff or change in lattice found
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
ERROR: while reading WAVECAR, plane wave coefficients changed       26059
       25966

先结构优化，在自洽，最后非自洽，非自洽的 INCAR 内容如下：Global Parameters
ISTART =  1            (Read existing wavefunction; if there)
# ISPIN =  2           (Spin polarised DFT)
ICHARG =  11         (Non-self-consistent: GGA/LDA band structures)
LREAL  = .FALSE.       (Projection operators: automatic)
# ENCUT  =  400        (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)
ICORELEVEL=1
NBANDS=368

Static Calculation
ISMEAR =  0            (gaussian smearing method)
SIGMA  =  0.01         (please check the width of the smearing)
LORBIT =  11           (PAW radii for projected DOS)
NEDOS  =  2001         (DOSCAR points)
NELM   =  60           (Max electronic SCF steps)
EDIFF  =  1E-08        (SCF energy convergence; in eV)



IBRION=-1
ISIF=2
NSW=0
EDIFFG=-0.05
NGX =    48
NGY =   48
NGZ =   90
# ISMEAR=-5
ALGO=Fast
LORBIT=10

乐平

你前面的计算里指定了 NGX, NGY, NGZ 三个参数没有？  如果没有设置的话，现在也不需要设置。

1. IBRION=-1
   
2. ISIF=2
   
3. NSW=0
   
4. EDIFFG=-0.05
   
5. NGX =    48
   
6. NGY =   48
   
7. NGZ =   90
   
8. # ISMEAR=-5
   
9. ALGO=Fast
   
10. LORBIT=10

复制代码

wmg166

谢谢大神

wmg166

乐平 发表于 2024-5-15 17:35
你前面的计算里指定了 NGX, NGY, NGZ 三个参数没有？  如果没有设置的话，现在也不需要设置。

xierjun

wmg166 发表于 2024-5-16 09:03

麻烦问一下，plane wave coefficients changed这个报错应该怎么考虑去解决