COHP 计算分析

 COHP计算 - 组内活动 - 多尺度材料模拟与应用团队 (x-mol.com)

Lobster计算COOP和COHP（以IrO2为例） - DragonScience

Lobster的官网：http://www.cohp.de/

通过ICOHP直接看化学键的强弱对比

/work/qan/kluo/Mg/Mg-dislocationcore/dis17/COHP/ES04/around67/ICOHPLIST.lobster 有所有的汇总结果

/work/qan/kluo/Mg/Mg-dislocationcore/dis17/COHP/ES04/INCAR

需要 KPOINT + WAVECAR这两个vasp文件

WARNING: This looks like a VASP calculation, but not all required files

WARNING: are readable. Please check the following list of files:

WARNING: missing or empty KPOINTS

WARNING: missing or empty WAVECAR

SYSTEM=Mg                       # Job description

NCORE=16

ISTART=1

ICHARG=1

GGA=PE                          #

ISMEAR=1                        # Tetrahedron method with Bloechl corrections

NELM=200                        # Maximum number of SCF cycles

EDIFF=1.0E-06                   # Convergence criteria for SCF Energy

PREC=Accurate                     # Precision control

ENCUT=450

IBRION=-1                        # CG Geom Opt

ISIF=0                          # Relax atoms and cell

NSW=0                         # Maximum number of Geom Opt steps

EDIFFG=-1.0E-02                  # Convergence criteria for Geom Opt forces

LWAVE=.T.                   # !No wavefunction output file, too big

LCHARG = .F. #输出我们需要的电荷密度文件CHGCAR

LAECHG = .F. #输出修正核心电荷需要的文件AECCAR0和AECCAR2

NELMIN=6

SIGMA=0.1

#KSPACING=0.5

#LREAL= Auto

ISYM=-1 这样得到的电子计算更精确，但是在CDFT中必须要用2 因为用了固定的k空间。

NBANDS = 2560

NELECT = 3175.92

SYMPREC = 1.0e-06

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/work/qan/kluo/Mg/Mg-dislocationcore/dis17/COHP/ES04/lobsterin

COHPstartEnergy -10 COHPendEnergy 5 basisSet pbeVaspFit2015 basisFunctions Mg 2p 3s # from POTCAR #cohpbetween atom 62 and atom 67 cohpgenerator from 2.5 to 4.0 around 67 #form VESTA atomic Lable

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/work/qan/kluo/Mg/Mg-dislocationcore/dis17/COHP/ES04/slurm.cohp

#!/bin/bash

# Copy/paste this job script into a text file and submit with the command:

#    sbatch thefilename

# job standard output will go to the file slurm-%j.out (where %j is the job ID)

#SBATCH --constraint=intel

#SBATCH --time=8:00:00   # walltime limit (HH:MM:SS)

#SBATCH --nodes=1   # number of nodes

#SBATCH --job-name="Mg"

#SBATCH --partition nova,reserved,instruction,interactive #,scavenger

#SBATCH --mem=0   # maximum memory per node

#SBATCH --cpus-per-task=1

#SBATCH --hint=compute_bound

#SBATCH --ntasks=64

###SBATCH --exclusive

#SBATCH --exclude=nova18-gpu-[1-5],nova21-gpu-[1-15],nova22-gpu-[1-5]

lobster-5.0.0