Vasp neb 固定晶格模拟

1. 准备初始和最终的文件夹
2. /work/qan/qan/codes/vtstscripts/nebmake.pl ./initial/POSCAR ./final/POSCAR 5 #.pl脚本直接运行就行不用. +文件
1. (base) [kluo@nova 90-te-neb-5-images]$ /work/qan/qan/codes/vtstscripts/nebmake.pl ./initial/POSCAR ./final/POSCAR 5
3. filetype1: vasp5
4. filetype2: vasp5
5. 
   
6. OK, ALL SETUP HERE
7. FOR LATER ANALYSIS, PUT OUTCARs IN FOLDERS 00 and 06 !!! 
8. 按提示将OUTCAR分别复制到00 06
   
3. INCAR:
   
   SYSTEM=CdTe                     # Job description

   #NPAR=8

   GGA=PS                          #

   ISMEAR=0                        # Tetrahedron method with Bloechl corrections

   NELM=200                        # Maximum number of SCF cycles

   EDIFF=1.0E-05                   # Convergence criteria for SCF Energy

   PREC=Normal                     # Precision control

   ENCUT=350

   #ISPIN=1

   #IBRION=2                        # CG Geom Opt

   ISIF=2                          # Relax atoms and cell

   NSW=200

   EDIFFG=1.0E-03

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

   LCHARG=.FALSE.                  # !No charge density output file, too big

   NWRITE=0

   NELMIN=6

   SIGMA=0.05

   ADDGRID=.TRUE.

   #ISYM=0

   ALGO=F

   AMIN=0.01

   ##NEB calculation##

   IBRION=3

   NCORE=8

   LCLIMB=.TRUE.

   ICAHIN=0

   IMAGES=5

   POTIM=0.05

   IOPT=2

   SPRING=-5.0
4. slurm: 在主文件夹下运行任务而不是 程序产生的子文件夹
   

   #!/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=128:00:00   # walltime limit (HH:MM:SS)

   #SBATCH --nodes=4   # 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=256

   #SBATCH --exclusive

   #SBATCH --exclude=nova22-4,nova21-38,nova18-huge-[1-3],nova18-gpu-[1-5],nova21-gpu-[1-15],nova22-gpu-[1-5]

   
   
   

   srun -n 256 /work/qan/codes/VASP/bin/vasp_neb > LOG
5. 后续分析：
   Google学习一下 脚本还在/work/qan/qan/codes/vtstscripts/
   nebefs.pl