|
|
这是INCAR文件，由VASPKIT的Lattice Relaxation生成，因为并没有收敛，所以我参照论坛里的方法，修改参数之后就收敛了。我有三个问题，第一个问题是①是哪个参数有问题导致它一直在超算跑，跑了两天还没有停止，直到我手动用scancel命令才停止，会不会是我没加电子步收敛参数EDDIF的原因，还是LREAL没有开Auto导致的，其次我的ENCUT截断能参数是按照POTCAR里ENMAX的1.3倍设置的，这个参数合理吗？第二个问题是我的②有没有哪些参数设置的不合理。第三个问题是我计算的是ZnCO3晶胞，且我固定了底部的原子，为什么在①中我的POSCAR原文件被改变了，而收敛的②中是正常的，请老师们解答。
POTCAR和KPOINT均由VASPKIT生成，①用的是Gamma点，②用的是M点。相关文件已上传
①
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 = .FALSE. (Projection operators: automatic)
ENCUT = 520 (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 = .FALSE. (Write WAVECAR or not)
LCHARG = .FALSE. (Write CHGCAR or not)
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
LASPH = .TRUE. (Give more accurate total energies and band structure calculations)
PREC = Accurate (Accurate strictly avoids any aliasing or wrap around errors)
# 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)
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 = 3 (optimize atomic coordinates and lattice parameters)
EDIFFG = -2E-02 (Ionic convergence, eV/A)
K-POINTS
Auto
0
G
2 2 1
0. 0. 0.
②
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 = 520 (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 = .FALSE. (Write WAVECAR or not)
LCHARG = .FALSE. (Write CHGCAR or not)
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
LASPH = .TRUE. (Give more accurate total energies and band structure calculations)
PREC = Accurate (Accurate strictly avoids any aliasing or wrap around errors)
# 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)
Lattice Relaxation
NSW = 1000 (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 = 3 (optimize atomic coordinates and lattice parameters)
EDIFF = 1E-06
POTIM = 0.05
EDIFFG = -0.02 (Ionic convergence, eV/A)
K-POINTS
K-Spacing Value to Generate K-Mesh: 0.020
0
Monkhorst-Pack
7 11 1
0.0 0.0 0.0
|
|
发表于 Post on 2026-1-6 13:10:35
收藏 Add to favorites
楼主 Author