vasp6.4.2 中 ISPIN 设置

Wang Niewei

已于 2024-04-19 18:06:41 修改

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文章标签：笔记

于 2024-04-19 17:57:01 首次发布

本文链接：https://blog.csdn.net/w126126/article/details/137973255

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文章讨论了在使用VASPkit自动生成INCAR文件时可能出现的ISPIN设置问题，指出6.4.2版本中会优先读取第一个ISPIN参数。建议对ISPIN=1进行注释或删除，同时详细列出了不同计算类型的参数设置，如非自旋极化DFT、磁性DFT和DFT+U计算的参数配置。

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用vaspkit 生成的INCAR文件可能同时出现ISPIN=1和ISPIN=2。

例如： ISPIN=1

ISPIN=2

vasp6.4.2 会读取第一个参数，而不是第二个，（误认为后面的会覆盖掉第一个），

建议直接把ISPIN=1注释掉或者直接删除

#ISPIN=1

ISPIN=2

Global Parameters
ISTART =  1            (Read existing wavefunction, if there)
ISPIN  =  2            (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   =  Accurate   (Precision level: Normal or Accurate, set Accurate when perform structure lattice relaxation calculation)
LWAVE  = .TRUE.        (Write WAVECAR or not)
LCHARG = .TRUE.        (Write CHGCAR or not)
ADDGRID= .TRUE.        (Increase grid, helps GGA convergence)
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    = 300        (FFT grid mesh density for nice charge/potential plots)
# NGYF    = 300        (FFT grid mesh density for nice charge/potential plots)
# NGZF    = 300        (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-06        (SCF energy convergence, in eV)
 
Collinear Magnetic Calculation
ISPIN      =  1        (Spin polarised DFT)
MAGMOM   =  3 2*0         (Set this parameters manually)
LASPH      = .TRUE.    (Non-spherical elements, d/f convergence)
GGA_COMPAT = .FALSE.   (Apply spherical cutoff on gradient field)
VOSKOWN    =  1        (Enhances the magnetic moments and the magnetic energies)
LMAXMIX    =  4        (For d elements increase LMAXMIX to 4, f: LMAXMIX = 6)
# AMIX       =  0.2    (Mixing parameter to control SCF convergence)
# BMIX       =  0.0001 (Mixing parameter to control SCF convergence)
# AMIX_MAG   =  0.4    (Mixing parameter to control SCF convergence)
# BMIX_MAG   =  0.0001 (Mixing parameter to control SCF convergence)
 
DFT+U Calculation
LDAU    = .TRUE.        (Activate DFT+U)
LDAUTYPE=  2            (Dudarev, only U-J matters)
LDAUL   =  2 -1         (Orbitals for each species)
LDAUU   =  3.9  0         (U for each species)
LDAUJ   =  0  0         (J for each species)
LMAXMIX =  4            (Mixing cut-off, 4-d, 6-f)
NPAR=4