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POSCAR文件如下:
Global Parameters
ISTART = 0 (Read existing wavefunction, if there)
ISPIN = 2 (Non-Spin polarised DFT)
ICHARG = 1 (Non-self-consistent: GGA/LDA band structures)
LREAL = Auto (Projection operators: automatic)
ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)
PREC = Normal (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)
LVTOT = .FALSE. (Write total electrostatic potential into LOCPOT or not)
LVHAR = .FALSE. (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)
# 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)
KPAR = 1
NPAR = 12
NCORE = 4
VOSKOWN = 1
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
AMIX = 0.2
BMIX = 0.0001
MAGMOM = 12*3 25*0 1*0 2*0
IVDW = 11 (DFT-D3 method of method with no damping)
LDIPOL=.TRUE.
IDIPOL= 3
EFIELD= 0.1 (units V/A)
DIPOL= 0.5 0.5 0.245
Electronic Relaxation
ISMEAR = 0 (Gaussian smearing, metals:1)
SIGMA = 0.05 (Smearing value in eV, metals:0.2)
NELM = 90 (Max electronic SCF steps)
NELMIN = 5 (Min electronic SCF steps)
EDIFF = 1E-05 (SCF energy convergence, in eV)
GGA = PE (PBEsol exchange-correlation)
Ionic Relaxation
NSW = 300 (Max ionic steps)
IBRION = 2 (Algorithm: 0-MD, 1-Quasi-New, 2-CG)
ISIF = 3 (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -2E-02 (Ionic convergence, eV/AA)
ISYM = 2 (Symmetry: 0=none, 2=GGA, 3=hybrids)
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