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标题: vasp计算能带报错，出现plane wave coefficients changed怎么办？ [打印本页]

作者
Author: wmg166 时间: 2024-5-15 09:17
标题: vasp计算能带报错，出现plane wave coefficients changed怎么办？
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

作者
Author: 乐平 时间: 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。

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

复制代码

作者
Author: wmg166 时间: 2024-5-16 09:03
谢谢大神

作者
Author: wmg166 时间: 2024-5-16 09:03

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。

作者
Author: xierjun 时间: 2024-9-23 22:12

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

作者
Author: 1906593216 时间: 2025-4-14 21:18

xierjun 发表于 2024-9-23 22:12
麻烦问一下，plane wave coefficients changed这个报错应该怎么考虑去解决

在计算Ti3CN 6的bader和dos时遇到报错：
ERROR: while reading WAVECAR, plane wave coefficients changed

解决：
这是因为在前一步静态计算中，文件夹下有KPOINTS文件
K点是4 4 1
而
bader和dos中设置的k点是通过kspacing=0.4控制的
OUTCAR中
K点是3 3 1
统一K点的数值就行
此处，我将KPOINTS文件删除了，统一用的INCAR中设置的kspacing
成功优化，无报错

确保和前一步的k点一致就行

作者
Author: xierjun 时间: 2025-4-17 19:35

1906593216 发表于 2025-4-14 21:18
在计算Ti3CN 6的bader和dos时遇到报错：
ERROR: while reading WAVECAR, plane wave coefficients chang ...

非常感谢您的帮助，之前工作已经不在涉及，非常感谢

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