PPLibrary

A library of ultrasoft and PAW pseudopotentials.

How to cite

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

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