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snow0804

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 1178.9
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帖子: 141
在线: 130.1小时
虫号: 2411692
注册: 2013-04-10
专业: 计算机软件

[求助] ERROR: while reading WAVECAR, plane wave coefficients changed 132566 66283

在做非线性计算时出现的问题，昨晚静态后，做非线性计算时出现ERROR: while reading WAVECAR, plane wave coefficients changed    132566 66283
在网上搜索后有一部解释方法如下：

      ERROR: while reading WAVECAR, plane wave coefficients changed       1133    1687

Solution:
You have to continue with the converged CHGCAR, because most probably, you will increase/change the k-mesh to get a denser k-grid to calculate the DOS accurately. Then, WAVECAR will not be read correctly because the wavefunction-coefficients are stored k-point wise
concerning the READ error of CHGCAR: please check whether the FFT meshes have changed.

please make sure that
1) the CHGCAR really is in the working directory at runtime
2) the fft meshes of CHGCAR are compatible

The main points is in this sentence "plane wave coefficients changed ", I think the ISMEAR you used in scf and noscf process is different, therefore, the plane wave coefficients changed in these two process is not identical. You can find the values of NGXF, NGYF and NGZF in the CHGCAR or OUTCAR of the scf, and then add these three parameters in the INCAR of the nonscf. OK, the problem is resolved.
         但是我试过一部分没有解决求解
         我的INCAR如下：

         非线性静态INCAR:
SYSTEM=GeI

NPAR=4
PREC=Accurate

ISTART=0
#ISPIN=2
MAGMOM=18*0 9*0
ENCUT=500
#AMIX = 0.2
#BMIX = 0.0001
#AMIX_MAG = 0.8
#BMIX_MAG = 0.0001
#LMAXMIX = 4

Electronic relaxation

ISMEAR=0
SIGMA=0.2
NELMIN=4
NELM=300
EDIFF=1E-05

Ionic Relaxation

#NSW=100
#IBRION=2
EDIFFG=-1E-02
#ISIF=3

DOS related names

#ALGO=Fast
LORBIT=11
ICHARG = 2
LREAL = Auto

GGA = PE
#LDAU = .TRUE.
#LDAUTYPE = 2
#LDAUL = -1 2
#LDAUU = 0.00 0.40
#LDAUJ = 0.00 0.00
#LDAUPRINT = 2

非线性自洽计算的INCAR：
SYSTEM=GeI

NPAR=4
PREC=Accurate

ISTART=1
#ISPIN=2
MAGMOM=54*0 9*0 9*0 9*0
ENCUT=500
#AMIX = 0.2
#BMIX = 0.0001
#AMIX_MAG = 0.8
#BMIX_MAG = 0.0001
#LMAXMIX = 4

Electronic relaxation

ISMEAR=0
SIGMA=0.2
NELMIN=4
NELM=300
EDIFF=1E-05

Ionic Relaxation

#NSW=100
#IBRION=2
EDIFFG=-1E-02
#ISIF=3

DOS related names

#ALGO=Fast
LORBIT=11
LNONCOLLINEAR=.TURE.
ICHARG=11

GGA = PE
#LDAU = .TRUE.
#LDAUTYPE = 2
#LDAUL = -1 2
#LDAUU = 0.00 0.40
#LDAUJ = 0.00 0.00
#LDAUPRINT = 2

希望大家帮帮看看这种情况是怎么回事？

谢谢了

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