VASP OPT AXIS This project provides patches enabling the ability to fix lattice vector component(s)/stress tensor component(s) during relaxation in VASP. PLEASE READ THROUGH THIS FILE BEFORE PROCEED Stress tensor method This method is forked frommuchongand modified upon. ...
VASP OPT AXIS This project provides patches enabling the ability to fix lattice vector component(s)/stress tensor component(s) during relaxation in VASP. PLEASE READ THROUGH THIS FILE BEFORE PROCEED Stress tensor method This method is forked frommuchongand modified upon. ...
3. https://github.com/Chengcheng-Xiao/VASP_OPT_AXIS
3.https://github.com/Chengcheng-Xiao/VASP_OPT_AXIS 4.VASP 固定基矢优化结构方法 - 第一性原理 (First Principle) - 计算化学公社 (keinsci.com) 5.VASP固定基矢优化结构方法 | 世事如棋 (shishiruqi.com) 6.Cd Si volume relaxation - VASP Wiki 1 固定基矢的作用 对于二维材料,薄膜材料,乃至块体材...
参考https://github.com/Chengcheng-Xiao/VASP_OPT_AXIS 隐式溶剂化模型 5.4 ~ 6.1 参考https://github.com/henniggroup/VASPsol 6.3 第三方补丁包参考https://github.com/henniggroup/VASPsol/files/8495230/VASPsol_VASP630.zip vtstcode 参考http://hmli.ustc.edu.cn/doc/app/vasp.5.4.1-vtst.htm ...
这里一般需要用到一个补丁https://github.com/Chengcheng-Xiao/VASP_OPT_AXIS重新编译VASP，因为VASP本身...
/opt/modules/modules/init/ksh module load modules PrgEnv fi VASP supports only the newest “alpha” scaLAPACK release on the T3D (on the T3E PrgEnv must be installed), and VASP will not work correctly with the scaLAPACK version supplied in the libsci.a (libsci.a contains only a down-...
4. 收集力常数 用vasp 计算得到的 vasprun.xml 生成力常数文件 FORCE_CONSTANTS。 phonopy --fc vasprun.xml 5. phonopy 后处理 需要准备输入文件 # band.confATOM_NAME=NaClDIM=222PRIMITIVE_AXIS=0.00.50.50.50.0
3.https://github.com/Chengcheng-Xiao/VASP_OPT_AXIS 4.VASP 固定基矢优化结构方法 - 第一性原理 ...
3.https://github.com/Chengcheng-Xiao/VASP_OPT_AXIS 4.VASP 固定基矢优化结构方法 - 第一性原理 ...