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  科学网—Ideal strength VASP by Hanyu Liu - 冯晓蕾的博文 (sciencenet.cn) The original method is introduced by PRL 82,2713(1999) 本文为本人工作记录。程序下载及计算方法请到  https://sourceforge.net/projects/ideal-strength-vasp/?source=navbar 感谢本程序作者： Dr. Hanyu Liu Email: hanyuliu801@gmail.com 准备工作 1.结构优化。将CONTCAR到出，在MS中导入对称性， 再转为POSCAR（for further calculations） 2.编译VASP。把VASP安装包cp到自己的目录。  for ideal tensile strength, add 'FCELL(1,1)= 0.0' to constr_cell_relax.F of vasp code. #the Stress at x axis is fixed and vasp not relax the lattice at x axis.  for ideal shear strength, add 'FCELL(1,3)= 0.0' and 'FCELL(3,1) = 0.0' constr_cell_relax.F of vasp code.  Here, you need to recompile vasp. 【make clean 】【make】 我在make的过程除了error： 没有lib。Lib文件放在mu'lu中，改下路径ming ，OK！ 输入文件 0. pbs.sh (集群上提交任务的脚本 ./strenth4.py > Strength.log) 1.POSCAR 2. POTCAR 3. KPOINTS (不用太大： ./writekp.py 0.04) 4. strength4.py (核心程序，下载到Hanyu主页，见文章开篇) 5. input.dat (strength4.py 要读的输入文件) as followed: POSCAR #the name of POSCAR 0.02 #s...

准备初始和最终的文件夹 /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 (base) [kluo@nova 90-te-neb-5-images]$ /work/qan/qan/codes/vtstscripts/nebmake.pl ./initial/POSCAR ./final/POSCAR 5 filetype1: vasp5 filetype2: vasp5 OK, ALL SETUP HERE FOR LATER ANALYSIS, PUT OUTCAR s IN FOLDERS 00 and 06 !!!  按提示将OUTCAR分别复制到00 06 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    ...