1. 软件简介 |
您所在的位置:网站首页 › vasp软件介绍 › 1. 软件简介 |
备注 After installation, do: pmg config -pIn the above, is the location of the directory that you extracted the downloaded VASP pseudopotential files. Typically, it has the following format: - |- POT_GGA_PAW_PBE #(此处必须为2003版) ||- Ac_s |||-POTCAR |||-...or - |- potpaw_PBE #(此处必须为2003版) ||- Ac_s |||-POTCAR |||-...and follow the instructions. If you have done it correctly, you should get a resources directory with the following directory structure: - psp_resources |- POT_GGA_PAW_PBE ||- POTCAR.Ac_s.gz ||- POTCAR.Ac.gz ||- POTCAR.Ag.gz ... |- POT_GGA_PAW_PW91 ...After generating the resources directory, you should add a VASP_PSP_DIR config variable pointing to the generated directory and you should then be able to generate POTCARs: pmg config --add PMG_VASP_PSP_DIR |
今日新闻 |
推荐新闻 |
CopyRight 2018-2019 办公设备维修网 版权所有 豫ICP备15022753号-3 |