Pseudopotential File |
Test files |
O.blyp-mt.UPF
Pseudopotential type: NORMCONS Method: Martins-Troullier Functional type: Becke-Lee-Yang-Parr (BLYP) exch-corr scalar relativistic Origin: Original QE PP library Author: P. Giannozzi , Generated by ld1 code (trou) More Information: O.blyp-mt.txt Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.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: O.blyp-van_ak.txt Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.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: O.bp-van_ak.txt Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.pbe-kjpaw.UPF
Pseudopotential type: PAW Method: Projector Augmented-Wave (Kresse-Joubert paper) Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr scalar relativistic Origin: Original QE PP library Author: "Lorenzo Paulatto" /paulatto@sissa.it/ Generated by "atomic" code by A. Dal Corso (QE distribution) Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.pbe-mt.UPF
Pseudopotential type: NORMCONS Method: Martins-Troullier Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr scalar relativistic Origin: Original QE PP library Author: Converted from Abinit PP tables by P. Giannozzi Generated by Fritz-Haber code data in Abinit PP tables More Information: O.pbe-mt.txt Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.pbe-rrkjus.UPF
Pseudopotential type: ULTRASOFT Method: Rappe Rabe Kaxiras Joannopoulos Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr scalar relativistic Origin: Original QE PP library Author: Andrea Dal Corso Generated by Andrea Dal Corso code (rrkj3) Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.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: O.pbe-van_ak.txt Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.pbe-van_bm.UPF
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr scalar relativistic Origin: Original QE PP library Author: Bernd Meyer Generated by Vanderbilt code version 7.3.4 More Information: O.pbe-van_bm.txt Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.pbe-van_gipaw.UPF
Pseudopotential type: ULTRASOFT Method: Rappe Rabe Kaxiras Joannopoulos Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr Is Gipaw scalar relativistic Origin: Original QE PP library Generated by "atomic" code by A. Dal Corso (QE distribution) More Information: O.pbe-van_gipaw.txt Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.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: O.pw91-van_ak.txt Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.pz-kjpaw.UPF
Pseudopotential type: PAW Method: Projector Augmented-Wave (Kresse-Joubert paper) Functional type: Perdew-Zunger (LDA) exch-corr scalar relativistic Origin: Original QE PP library Author: "Lorenzo Paulatto" /paulatto@sissa.it/ Generated by "atomic" code by A. Dal Corso (QE distribution) Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.pz-mt.UPF
Pseudopotential type: NORMCONS Method: Martins-Troullier Functional type: Perdew-Zunger (LDA) exch-corr scalar relativistic Origin: Original QE PP library Author: Renata Wentzcovitch , Generated by JLMartins'code More Information: O.pz-mt.txt Uploaded by Paolo Giannozzi Classification controlled by Paolo Giannozzi | |
O.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 Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.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: O.pz-van_ak.txt Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.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 Generated by "atomic" code by A. Dal Corso (QE distribution) Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.star1s-pbe-van_gipaw.UPF
Pseudopotential type: ULTRASOFT Method: Rappe Rabe Kaxiras Joannopoulos Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr Is Gipaw scalar relativistic Origin: Original QE PP library Author: Matteo Calandra Generated by "atomic" code by A. Dal Corso (QE distribution) More Information: O.star1s-pbe-van_gipaw.txt Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi | |
O.tpss-mt.UPF
Pseudopotential type: NORMCONS Method: Martins-Troullier Functional type: Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA scalar relativistic Origin: Original QE PP library Author: Xiaofei Wang/Carlo Sbraccia Generated by modified version of ld1 code for metaGGA Uploaded by Layla Martin-Samos Classification controlled by Paolo Giannozzi |
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