VASPsol++ is mostly implemented in a single fortran file, solvation.F, that can be found in the src/ directory of the repository. Additionally, a patch file is required to make modifications to some of the original VASP source files. These patch files are version specific and must be obtaine...
Solvation model for the plane wave DFT code VASP http://vaspsol.mse.ufl.edu/ - VASPsol/docs/USAGE.md at master · zhichao-1699/VASPsol
下载 VASPsolhttps://github.com/henniggroup/VASPsol 将vaspsol中的复制solvation.F 替换掉vasp544/src中...
1.首先到github上下载vaspsol接口源码文件 :https://github.com/henniggroup/VASPsol 2. 解压源码文件并将源码中的补丁文件pbz_patch_610拷贝到vasp6.x.xx/文件夹下。此时不要急着运行官网提供的命令:patch -p0 pbz_patch_610,会报错。作运行后发现补丁文件存在一些小问题需要修改。 具体如下: 分别将补丁文件中...
^https://github.com/henniggroup/VASPsol ^VASP.5.X.X Patcheshttps://www.vasp.at/wiki/index.php/Installing_VASP.5.X.X#Patches ^正确认识超线程(HT)技术对计算化学运算的影响http://sobereva.com/392 ^Transition State Search of Ammoniahttps://www.vasp.at/wiki/index.php/Transition_State_Search_...
先前本公众号推送了VASP6以上版编译-溶剂化效应报错解决思路,最近VASPsol官方已经发布patch正式支持VASP.6.1.0以上版本。 https://github.com/henniggroup/VASPsol/tree/master/src/patches For VASP versions > 6.1.0 there is currently a patch in /VASPsol/patches/VASPsol6.patch. This patch applies the FERMI...
https://github.com/henniggroup/VASPsol/blob/master/src/solvation.F 再重新编译就行了。方法如下：...
Git 命令在线学习 如何在 Gitee 导入 GitHub 仓库 Git 仓库基础操作 企业版和社区版功能对比 SSH 公钥设置 如何处理代码冲突 仓库体积过大,如何减小? 如何找回被删除的仓库数据 Gitee 产品配额说明 GitHub仓库快速导入Gitee及同步更新 什么是 Release(发行版) 将PHP 项目自动发布到 packagist.org 评论...
下载 VASPsolhttps://github.com/henniggroup/VASPsol 将vaspsol中的复制solvation.F 替换掉vasp544/src中...
LSOL_SCF = .TRUE. (default) include solvation in the SCF cycle LSOL_SCF = .FALSE. (not recommended) do not include solvation in the SCF cycle, only as a correction at the end Parameters only available for ISOL=2: SOLTEMP = 298 (default) Set the simulation temperature in K A_K ...