Pseudopotentials

Here you can download some pseudopotentials I've generated for Quantum-ESPRESSO and QE-GIPAW.

Important: always test them on simple systems before doing any serious calculation!

Download all pseudopotentials from: https://drive.google.com/drive/folders/1xoYAlGz3YD5zYfU4YD9a-oANckVAXIR-?usp=sharing

New set of pseudoptentials for d-elements: https://drive.google.com/file/d/1GsRBb6n-5el6HW-9_8YcaIdSo4pksGmv/view?usp=sharing and see also the companion paper.

Nomenclature

    • pz, blyp, pw91, pbe: XC functional

    • tm: norm-conserving, Martins Trouillier method

    • rrkj: norm-conseriving, RRKJ method

    • rrkjus: ultrasoft, RRJK method

    • paw: PAW

    • gipaw: with GIPAW reconstruction

    • semi: with semicore orbitals

    • dc: generated with ld1.x by Davide Ceresoli; xy by Xue Yong

    • nh: generated with Nathalie Holzwarth's atompaw

If quantum-Espresso issues an error while reading GIPAW pseudopotentials, edit the UPF file, search for the PP_PAW_FORMAT_VERSION and PP_GIPAW_FORMAT_VERSION and change the content from '0.1' to '1.0'.

Other sources of pseudopotentials