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标题: ms建模不对是否会导致差分电荷做差异常 [打印本页]

作者
Author: Drizzy 时间: 2026-3-17 15:44
标题: ms建模不对是否会导致差分电荷做差异常
本帖最后由 Drizzy 于 2026-3-17 15:46 编辑

如图所示，是我计算的差分电荷图，我的INCAR如下
DFT-D3 Correction
IVDW =  12          (DFT-D3 method of method with no damping)

Global Parameters
ISTART =  0          (Read existing wavefunction, if there)
ISPIN  =  1          (Non-Spin polarised DFT)
# ICHARG =  11       (Non-self-consistent: GGA/LDA band structures)
LREAL  = Auto    (Projection operators: automatic)
ENCUT  =  450       (Cut-off energy for plane wave basis set, in eV)
LWAVE  = T       (Write WAVECAR or not)
LCHARG = T       (Write CHGCAR or not)
LASPH  = .TRUE.       (Give more accurate total energies and band structure calculations)
PREC =  Accurate    (Accurate strictly avoids any aliasing or wrap around errors)
# 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)
# NWRITE = 2          (Medium-level output)
# KPAR = 2          (Divides k-grid into separate groups)
# NGXF = 240       (FFT grid mesh density for nice charge/potential plots)
# NGYF = 280       (FFT grid mesh density for nice charge/potential plots)
# NGZF = 540    (FFT grid mesh density for nice charge/potential plots)

Electronic Relaxation
ISMEAR =  0          (Gaussian smearing, metals:1)
SIGMA  =  0.1       (Smearing value in eV, metals:0.2)
NELM =  90          (Max electronic SCF steps)
NELMIN =  6          (Min electronic SCF steps)
EDIFF  =  1E-05       (SCF energy convergence, in eV)
# GGA  =  PS          (PBEsol exchange-correlation)
NCORE =    8

Ionic Relaxation
NSW =  0       (Max ionic steps)
IBRION =  -1          (Algorithm: 0-MD, 1-Quasi-New, 2-CG)
ISIF =  2          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -5E-02       (Ionic convergence, eV/AA)
ISYM =  0          (Symmetry: 0=none, 2=GGA, 3=hybrids)
# NELM = 200
LAECHG = T             (bader charge)
LELF = T                (ELF)

我比较奇怪的点是为什么中间出现了蓝色区域，电荷差分不应该是在每个原子上做加减吗，会不会是我ISIF没有设置为0没有设置为2的原因，我在ms放原子的时候并不是在原位置放的，意思就是在我的ZnCO3体系下，我有两个作用分子，一个A一个B，首先A、B以及AB这三种不同的组合方式分别用高斯进行了结构优化，然后我再将他们放到我的ZnCO3表面进行作用，最后进行电荷的差分，但问题是这三种体系下的作用分子的位置不是一模一样的，会不会是这个造成的原因。第二个图是我在原图上做删减进行单点计算得到的差分电荷，这个图看起来就很正常（画圈是做笔记时候画的，没有其他意思）。

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