RPAF

Description

Contains the RPAF source files for QUANTUM ESPRESSO, pseudopotentials, and an example file.

Steps to reproduce

This folder contains the following files: 1) qe_files/ Contains the modified source files (with the RPAF implemented) that goes in the XClib directory. Replace the files in the XClib directory with the ones provided here. Afterward, compile with "make all" in the Quantum ESPRESSO directory. 2) rpaf-paw/ Contains the PAW RPAF pseudopotentials for 95 elements. 3) rpaf-us/ Contains the US RPAF pseudopotentials for 95 elements. 4) example/ Contains example scf input files and outputs for Si crystal using the PAW and US pseudopotentials. To test the RPAF implementation, run "pw.x -in scf_paw.in" or "pw.x -in scf_us.in". A successful run would produce an output similar to the one in scf_paw.out and scf_us.out. 5) LICENSE The distribution of the source codes for RPAF follows GNU General Public License version 3 (https://www.gnu.org/licenses/gpl-3.0.en.html).

Institutions

Categories

Funding

Licence