Pseudopotential File |
Test files |
Au.blyp-van_ak.UPF
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft Functional type: Becke-Lee-Yang-Parr (BLYP) exch-corr scalar relativistic Origin: Original QE PP library Generated by Vanderbilt code version 7.3.4 More Information: Au.blyp-van_ak.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
Au.bp-van_ak.UPF
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft Functional type: BP scalar relativistic Origin: Original QE PP library Generated by Vanderbilt code version 7.3.4 More Information: Au.bp-van_ak.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
Au.pbe-nd-rrkjus.UPF
Pseudopotential type: ULTRASOFT Method: Rappe Rabe Kaxiras Joannopoulos Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr Nonlinear core correction scalar relativistic Origin: Original QE PP library Author: Andrea Dal Corso Generated by "atomic" code by A. Dal Corso (QE distribution) Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
Au.pbe-nd-van.UPF
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr Nonlinear core correction scalar relativistic Origin: Original QE PP library Author: Paolo Giannozzi, using CAMPOS data Generated by Vanderbilt code version 7.3.4 More Information: Au.pbe-nd-van.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
Au.pbe-van_ak.UPF
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr scalar relativistic Origin: Original QE PP library Generated by Vanderbilt code version 7.3.4 More Information: Au.pbe-van_ak.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
Au.pw91-d-van.UPF
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft Functional type: Perdew-Wang 91 gradient-corrected functional scalar relativistic Origin: Original QE PP library Generated by Vanderbilt code version 6.0.0 Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
Au.pw91-van_ak.UPF
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft Functional type: Perdew-Wang 91 gradient-corrected functional scalar relativistic Origin: Original QE PP library Generated by Vanderbilt code version 7.3.4 More Information: Au.pw91-van_ak.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
Au.pz-d-rrkjus.UPF
Pseudopotential type: ULTRASOFT Method: Rappe Rabe Kaxiras Joannopoulos Functional type: Perdew-Zunger (LDA) exch-corr scalar relativistic Origin: Original QE PP library Author: Andrea Dal Corso Generated by "atomic" code by A. Dal Corso (QE distribution) Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
Au.pz-d-van.UPF
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft Functional type: Perdew-Zunger (LDA) exch-corr scalar relativistic Origin: Original QE PP library Generated by Vanderbilt code version 6.0.0 Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
Au.pz-van_ak.UPF
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft Functional type: Perdew-Zunger (LDA) exch-corr scalar relativistic Origin: Original QE PP library Generated by Vanderbilt code version 7.3.4 More Information: Au.pz-van_ak.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
Au.rel-pz-kjpaw.UPF
Pseudopotential type: PAW Method: Projector Augmented-Wave (Kresse-Joubert paper) Functional type: Perdew-Zunger (LDA) exch-corr Nonlinear core correction scalar relativistic Origin: Original QE PP library Author: Andrea Dal Corso Generated by "atomic" code by A. Dal Corso (QE distribution) Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
Au.rel-pz-rrkjus.UPF
Pseudopotential type: ULTRASOFT Method: Rappe Rabe Kaxiras Joannopoulos Functional type: Perdew-Zunger (LDA) exch-corr scalar relativistic Origin: Original QE PP library Author: Andrea Dal Corso Generated by Andrea Dal Corso code (rrkj3) Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi |
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