Pseudopotentials Library

A library of ultrasoft and PAW pseudopotentials.

How to cite

If you use this library, please cite the following works:

The Rare Earth elements from La to Lu, please see this paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014)

Library

element: O

Name	Information	Tags	Download
008-O-ca--bm3.vdb	Generated by Koichiro Umemoto

element: Na

Name	Information	Tags	Download
Na-ca-sp-vrgp.vdb	Generated by Koichiro Umemoto

element: Mg

Name	Information	Tags	Download
Mg.vbc3	Generated by Koichiro Umemoto

element: Al

Name	Information	Tags	Download
Al-pz.vdb	Generated by Koichiro Umemoto

element: Si

Name	Information	Tags	Download
Si.rw2	Generated by Koichiro Umemoto

element: Ca

Name	Information	Tags	Download
Ca-pz.vdb	Generated by Koichiro Umemoto

element: Fe

Name	Information	Tags	Download
026-Fe-lda-sp-bm3.vdb	Generated by Koichiro Umemoto

element: La

Name	Information	Tags	Download
La.atompaw.in	For ATOMPAW
La.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
La.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
La.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
La.LDA-PW-paw-v1.0.URF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

element: Ce

Name	Information	Tags	Download
Ce.atompaw.in	For ATOMPAW
Ce.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Ce.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
Ce.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Ce.LDA-PW-paw-v1.0.UPF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

element: Pr

Name	Information	Tags	Download
Pr.atompaw.in	For ATOMPAW
Pr.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Pr.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
Pr.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Pr.LDA-PW-paw-v1.0.UPF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

element: Nd

Name	Information	Tags	Download
Nd.atompaw.in	For ATOMPAW
Nd.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Nd.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
Nd.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Nd.LDA-PW-paw-v1.0.UPF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

element: Pm

Name	Information	Tags	Download
Pm.atompaw.in	For ATOMPAW
Pm.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Pm.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
Pm.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Pm.LDA-PW-paw-v1.0.UPF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

element: Sm

Name	Information	Tags	Download
Sm.atompaw.in	For ATOMPAW
Sm.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Sm.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
Sm.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Sm.LDA-PW-paw-v1.0.UPF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

element: Eu

Name	Information	Tags	Download
Eu.atompaw.in	For ATOMPAW
Eu.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Eu.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
Eu.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Eu.LDA-PW-paw-v1.0.UPF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

element: Gd

Name	Information	Tags	Download
Gd.atompaw.in	For ATOMPAW
Gd.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Gd.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
Gd.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Gd.LDA-PW-paw-v1.0.UPF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

element: Tb

Name	Information	Tags	Download
Tb.atompaw.in	For ATOMPAW
Tb.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Tb.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
Tb.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Tb.LDA-PW-paw-v1.0.UPF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

element: Dy

Name	Information	Tags	Download
Dy.atompaw.in	For ATOMPAW
Dy.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Dy.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
Dy.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Dy.LDA-PW-paw-v1.0.UPF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

element: Ho

Name	Information	Tags	Download
Ho.atompaw.in	For ATOMPAW
Ho.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Ho.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
Ho.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Ho.LDA-PW-paw-v1.0.UPF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

element: Er

Name	Information	Tags	Download
Er.atompaw.in	For ATOMPAW
Er.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Er.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
Er.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Er.LDA-PW-paw-v1.0.UPF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

element: Tm

Name	Information	Tags	Download
Tm.atompaw.in	For ATOMPAW
Tm.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Tm.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
Tm.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Tm.LDA-PW-paw-v1.0.UPF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

element: Yb

Name	Information	Tags	Download
Yb.atompaw.in	For ATOMPAW
Yb.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Yb.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
Yb.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Yb.LDA-PW-paw-v1.0.UPF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

element: Lu

Name	Information	Tags	Download
Lu.atompaw.in	For ATOMPAW
Lu.GGA-PBE-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Lu.GGA-PBE-paw-v1.0.UPF.tgz	For QE DFT simulation
Lu.LDA-PW-paw-v1.0.abinit.tgz	For Abinit DFT simulation
Lu.LDA-PW-paw-v1.0.UPF.tgz	For QE DFT simulation

Please see our paper: Mehmet Topsakal, Renata M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014), for further information.

Tags & Descriptions

Perdew-Zunger (LDA) exchange-correlation functional

Vosko-Wilk-Nusair (LDA) exchange-correlation functional

Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional

Becke-Lee-Yang-Parr (BLYP) exchange-correlation functional

Perdew-Wang 91 gradient-corrected functional

Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA

Generalized-gradient approximation (GGA)

Local density approximation (LDA)

Coulomb bare -Z/r potential

semicore state s in valence

semicore state p in valence

semicore state d in valence

valence f state in core

nonlinear core-correction

All-Electron (no pseudization) method

Martins-Troullier method

Bachelet-Hamann-Schlueter and derived method

Von Barth-Car (direct fit) method

Vanderbilt ultrasoft

Rappe Rabe Kaxiras Joannopoulos (norm-conserving) method

Rappe Rabe Kaxiras Joannopoulos (ultrasoft) method

Projector Augmented Wave (Kresse-Joubert paper)

Projector Augmented Wave (original Bloechl recipe)

Projector Augmented Wave

Ultrasoft psudopotential

Input files used for generation of these datasets with ATOMPAW code

Use with the Abinit DFT simulation environments

Use with the Quantum ESPRESSO DFT simulation environments

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