|
本帖最后由 Beginnerzck 于 2025-7-7 12:07 编辑
大家好,我是做催化的,现在结构优化完了,准备做频率计算。我是直接用vaspkit生成的INCAR来计算,但是我发现,这个频率计算速度非常慢,大概300s一个电子步。各位大佬,请问这种速度对于频率计算是否正常?有无什么办法提高频率计算速度。(我听说频率计算不能用LREAL=A)
下面是INCAR,请各位大神指点一二:
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 = 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)
# 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)
Frequence Calculations
NSW = 1 (number of ionic steps. Make it odd.)
ISMEAR = 0 (gaussian smearing method)
SIGMA = 0.05 (please check the width of the smearing)
IBRION = 5 (frequence calculation)
POTIM = 0.02 (displacement step)
NFREE = 2 (displacement freedom)
|
|