1. 软件简介

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1. 软件简介

#1. 软件简介 | 来源: 网络整理| 查看: 265

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After installation, do:

pmg config -p

In 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


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