2023年4月29日/ 编程
Vasp实用教程以及一些代码注释
展示一些最近用的vasp代码，包含INCAR,(POSCAR,POTCAR,KPOINTS)由vaspkit生成
所有代码仅供参考，目前在我的结构上能完美运行第一步弛豫过程
INCAR
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 = 500 (Cut-off energy for plane wave basis set, in eV)
PREC = Accurate (Precision level)
LWAVE = .FALSE. (Write WAVECAR or not)
LCHARG = .FALSE. (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)
NCORE = 4
Lattice Relaxation
NSW = 300 (number of ionic steps)
ISMEAR = 0 (gaussian smearing method )
SIGMA = 0.05 (please check the width of the smearing)
IBRION = 2 (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
ISIF = 2 (optimize atomic coordinates and lattice parameters)
EDIFFG = -0.01 (Ionic convergence; eV/AA)
EDIFF = 1E-06 (SCF energy convergence; in eV)
PREC = Normal (Precision level)
ISYM = 0
DFT-D3 Correction
IVDW = 11 (DFT-D3 method of method with no damping)
第二步电子自洽
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 = 500 (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)
NCORE = 8
IVDW =11
ISMEAR = 0 (gaussian smearing method)
SIGMA = 0.05 (please check the width of the smearing)
NELM = 200 (Max electronic SCF steps)
EDIFF = 1E-06 (SCF energy convergence; in eV)
EDIFFG = -0.01
ISIF = 2
ISYM =0
IBRION =2
第三步能带计算
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 = 500 (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)
NCORE = 8
IVDW =11
ISMEAR = 0 (gaussian smearing method)
SIGMA = 0.05 (please check the width of the smearing)
NELM = 200 (Max electronic SCF steps)
EDIFF = 1E-06 (SCF energy convergence; in eV)
EDIFFG = -0.01
ISIF = 2
ISYM =0
IBRION =2
LORBIT = 11
第四步态密度计算
INCAR
SYSTEM = 6-0
Global Parameters
ISTART = 1 (Read existing wavefunction; if there)
ISPIN = 2
ICHARG = 11 (Non-self-consistent: GGA/LDA band structures)
LREAL = .F. (Projection operators: automatic)
PREC = Normal (Precision level)
ADDGRID= .TRUE. (Increase grid; helps GGA convergence)
NCORE = 8
ENCUT=500
NSW = 0
IBRION = -1
Static Calculation
ISMEAR = -5 (gaussian smearing method)
SIGMA = 0.05 (please check the width of the smearing)
NELM = 60 (Max electronic SCF steps)
EDIFF = 1E-06 (SCF energy convergence; in eV)
ISYM = 0
NBANDS = 256
LORBIT = 11 (PAW radii for projected DOS)
NEDOS = 2001 (DOSCAR points)
EMIN = -30
EMAX = 30 (DOS fanwei)