第一原理分子動力学プログラム STATE Senri Wiki

Preliminaries †

In this tutorial, you are supposed to use the precompiled version of Quantum-ESPRESSO (6.6) on the smith cluster system, the one operated in the Morikawa group at Osaka University, and you don't have to copy source code or pseudopotential (but you can use your own if you like). You are going to use the source in

~ikutaro/QE/src/qe-6.6

and the pseudopotentials placed in

~ikutaro/QE/pseudo/

If you want to use your own version of the code, follow the instruction given in the installation page. For the pseudopotentials, you can follow the pseudopotential page.

Input files and job scripts are archived and placed in

~ikutaro/QE/tutorial

For the H2 example, copy h2.tgz by typing

$ cp ~ikutaro/QE/tutorial/h2.tgz .

in your tutorial direcotry and expand in your directory as

$ tar zxf h2.tgz

and remove the tar file

$ rm -f h2.tgz