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标题: Number of data grids in the 3D data sets do not match each other [打印本页]

作者
Author: wmg166 时间: 2024-6-10 09:15
标题: Number of data grids in the 3D data sets do not match each other
请教大佬，算AB-A-B的二次差分电荷密度，A和B用的是AB晶格优化之后删掉另外一部分得到的晶格，所以说，三者的晶格参数是一样的，我在静态计算的时候，INCAR中没有设NGX这一系列的参数。
问题是我在用Veata做二次差分电荷密度的时候，还是出现错误提示：“Number of data grids in the 3D data sets do not match each other”

贴两张图，请大伙看看，是什么问题？ K点都是：
KPT-Resolved Value to Generate K-Mesh: 0.020
0
Gamma
9  23 1
0.0  0.0  0.0
一张是三者的晶格参数，
一张是Vesta作图时，在进行减去A或B晶格参数时的错误提示。
AB的 OUTCAR :
dimension x,y,z NGX = 90 NGY = 36 NGZ =  180
dimension x,y,z NGXF= 180 NGYF= 72 NGZF=  360
support grid NGXF= 360 NGYF=  144 NGZF=  720

A的 OUTCAR :
dimension x,y,z NGX = 70 NGY = 28 NGZ =  140
dimension x,y,z NGXF= 140 NGYF= 56 NGZF=  280
support grid NGXF= 280 NGYF=  112 NGZF=  560

AB晶格和A 静态时的INCAR如下：
AB晶格静态时的INCAR :
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  =  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)

Static Calculation
ISMEAR =  0          (gaussian smearing method)
SIGMA  =  0.05       (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)

A晶格静态时的INCAR :
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)

Static Calculation
ISMEAR =  0          (gaussian smearing method)
SIGMA  =  0.05       (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)

作者
Author: 卡开发发 时间: 2024-6-10 13:09
密度网格是NG?F参数决定的，而NG?F是通过ENCUT/PREC共同决定的，你的输入文件当中ENCUT都是被注释掉的，虽然默认有值，但是不能保证AB和A还有B之间这个默认值相同，这样可能最终导致不同的体系最终的网格尺寸不同无法做差。

作者
Author: Stars 时间: 2024-6-10 20:22
强烈不建议用PREC控制精度。用ENCUT和ADDGRID可以等价完全实现，并且避免了不同体系ENCUT不同的可能性。

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