Pseudopotential File |
Test files |
C.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: C.blyp-mt.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
C.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: C.blyp-van_ak.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
C.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: C.bp-van_ak.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
C.pbe-mt_gipaw.UPF
Pseudopotential type: NORMCONS Method: Martins-Troullier 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: C.pbe-mt_gipaw.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
C.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 Erica Vidal Classification controlled by Paolo Giannozzi | |
C.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: C.pbe-van_ak.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
C.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: C.pbe-van_bm.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
C.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: C.pw91-van_ak.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
C.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 Erica Vidal Classification controlled by Paolo Giannozzi | |
C.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 | |
C.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: C.pz-van_ak.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
C.pz-vbc.UPF
Pseudopotential type: NORMCONS Method: Von Barth-Car (direct fit) Functional type: Perdew-Zunger (LDA) exch-corr scalar relativistic Origin: Original QE PP library Author: P. Giannozzi Generated by ld1 code More Information: C.pz-vbc.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
C.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 Erica Vidal Classification controlled by Paolo Giannozzi | |
C.star1s-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: G. Mattioli Generated by "atomic" code by A. Dal Corso (QE distribution) Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
C.star1s-pbe-mt_gipaw.UPF
Pseudopotential type: NORMCONS Method: Martins-Troullier 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: C.star1s-pbe-mt_gipaw.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
C.star1s-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: Paolo Giannozzi Generated by "atomic" code by A. Dal Corso (QE distribution) Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
C.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 Erica Vidal Classification controlled by Paolo Giannozzi |