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专业: 理论和计算化学

[交流] 求助【s-, p- and /d- 元素赝势文件】

求助【s-, p- and /d- 元素赝势文件】
下面是具体的网址和登陆方法
————————————————————————————————————
/The ftp server is located at: server cms.mpi.univie.ac.at
login vasp
password is sent by email after the license contract has been signed directory src

The *.gz (gzip) files are generally smaller, but gzip is not installed on all machines. At the same location (cms.mpi.univie.ac.at), pseudopotentials for all s-, p- and /d-elements can be found in the files (pot/potcar.date.tar and pot GGA/potcar.date.tar). The tar file pot/potcar.date.tar /contains ultrasoft pseudopotentials for the local density approximation (LDA). This file should be untared in a seperated directory, e.g. using the
commands
cd ˜/VASP
mkdir pot
cd pot
tar -xvf directory_of_downloaded_file/potcar.date.tar

About 80 directories, all containing a file POTCAR.Z, are generated. The elements for which the potential file was generated can be recognised by the name of the directory (e.g. Al, Si, Fe, etc). For more detail, we refer to section 10.

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