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标题: 关于如何提交COHP计算 [打印本页]

作者
Author: Drizzy 时间: 2026-3-15 21:15
标题: 关于如何提交COHP计算
老师们好，目前我需要计算cohp，现在我已经叫超算工程师安装了lobster-5.1.1.zip，图片里是我解压之后得到的文件，然后下一步我不知道该怎么提交任务。我的大问题就是怎么提交cohp任务，小问题1.之前提交作业的脚本是否需要更改，我看有一些博主使用了sub_lobster.sh的脚本，如果是，请问怎么更改。2.lobsterin的开始能量和结束能量该从哪看，此文件是否需要保存至算例的路径里面，基组的顺序是否要与POSCAR文件的顺序对应，如CHO,HOC,OCH。3.cohp的计算是非自洽计算还是自洽计算，如果是自洽计算，那么是否可以和ELF,BADER,EDD一起计算，如果是非自洽计算，是否可以和DOS一起计算，因为cohp需要加入NBANDS这个参数，但是我目前好像没看到有使用在自洽计算里面的，个人认为应该是算完能量之后再进行非自洽计算（不知道对不对）。4.NBANDS的取值，我在结构优化中的OUTCAR里面直接搜索NBANDS，得到如图所示的NBANDS，然后再取其1.5倍就是NBANDS的取值，不知道NBANDS的读取方法有无错误。5.注意到LWAVE是打开状态，那么如果是非自洽计算，是否需要ISTAT=1读取波函数，ICHARGE=11读取CHGCAR，LORBIT=11。

我目前的脚本如下
#!/bin/bash
#SBATCH -p v6_384
#SBATCH -N 1
#SBATCH -n 64
source /public1/soft/modules/module.sh
module load mpi/oneAPI/2022.1
export PATH=/publicfs01/fs1-t/home/t0s000841/software-t0s000841/bin-630:$PATH
mpirun -np 64 vasp_std

自洽计算INCAR
DFT-D3 Correction
IVDW =  12          (DFT-D3 method of method with no damping)

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  =  450       (Cut-off energy for plane wave basis set, in eV)
LWAVE  = T       (Write WAVECAR or not)
LCHARG = T       (Write CHGCAR or not)
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 = 240       (FFT grid mesh density for nice charge/potential plots)
# NGYF = 280       (FFT grid mesh density for nice charge/potential plots)
# NGZF = 540    (FFT grid mesh density for nice charge/potential plots)

Electronic Relaxation
ISMEAR =  0          (Gaussian smearing, metals:1)
SIGMA  =  0.1       (Smearing value in eV, metals:0.2)
NELM =  90          (Max electronic SCF steps)
NELMIN =  6          (Min electronic SCF steps)
EDIFF  =  1E-05       (SCF energy convergence, in eV)
# GGA  =  PS          (PBEsol exchange-correlation)
NCORE =    8

Ionic Relaxation
NSW =  0       (Max ionic steps)
IBRION =  -1          (Algorithm: 0-MD, 1-Quasi-New, 2-CG)
ISIF =  2          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -5E-02       (Ionic convergence, eV/AA)
ISYM =  0          (Symmetry: 0=none, 2=GGA, 3=hybrids)
# NELM = 200
LAECHG = T             (bader charge)
LELF = T                (ELF)

作者
Author: Drizzy 时间: 2026-3-16 22:11
补充一下，INCAR是否要加上LORBIT=12和ICHARG=2

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