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讯享网
版权声明：本文内容由互联网用户自发贡献，该文观点仅代表作者本人。本站仅提供信息存储空间服务，不拥有所有权，不承担相关法律责任。如发现本站有涉嫌侵权/违法违规的内容，请联系我们，一经查实，本站将立刻删除。
如需转载请保留出处：https://51itzy.com/kjqy/117806.html