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标题: VASP频率计算速度慢 [打印本页]

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Author: Beginnerzck 时间: 2025-7-7 12:05
标题: VASP频率计算速度慢
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)

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