眨眼间计算化学也接触了小半年。把一些 vasp 常算项目的 INCAR 文件整理了一下，做个备忘录。未来发现错漏也可以随时补充更新。
DOS
算 DOS 对精度要求还是有一些的，LREAL 设置为 False，不在实空间内计算； Addgrid 加上也不影响了。NEDOS 与最终取点数相关，数值越大曲线越平滑。ICHARG = 11，把自洽计算的 CHGCAR 拿过来用。LORBIT = 11，方便后面导出各种分波/投影态密度。
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 = .F. (Write WAVECAR or not)
LCHARG = .F. (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)
# 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)
NELM = 100 (Max electronic SCF steps)
EDIFF = 1E-06 (SCF energy convergence, in eV)
NEDOS = 3001
IBRION = -1
NSW = 0
ISMEAR = 0
ISIF = 2
BAND
以下为常用计算能带的 INCAR，好像也没啥区别，是否开自旋极化看体系，NEDOS 等特有参数不使用。
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 = .F. (Write WAVECAR or not)
LCHARG = .F. (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)
# 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)
NELM = 100 (Max electronic SCF steps)
EDIFF = 1E-06 (SCF energy convergence, in eV)
IBRION = -1
NSW = 0
ISMEAR = 0
ISIF = 2
COHP
INCAR:
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 = .T. (Write WAVECAR or not)
LCHARG = .F. (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)
# 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)
ISYM = 0
NEDOS = 2000
#NBANDS = 100
Static Calculation
ISMEAR = -5 (gaussian smearing method)
SIGMA = 0.05 (please check the width of the smearing)
LORBIT = 11 (PAW radii for projected DOS)
NELM = 100 (Max electronic SCF steps)
EDIFF = 1E-06 (SCF energy convergence, in eV)
IBRION = -1
NSW = 0
ISIF = 2
lobsterin:
COHPstartEnergy -20
COHPendEnergy 10
usebasisset pbeVaspFit2015
include Orbitals s p d
!basisfunctions S 3s 2p
!basisfunctions Co 4s 3d
cohpbetween atom 1 and atom 2
cohpGenerator from 1 to 2 type A type B
最后两行二选一，一般建议用最后一行，方便明确定位两个原子。