Pseudopotential File |
Test files |
B.blyp-n-van_ak.UPF
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft Functional type: Becke-Lee-Yang-Parr (BLYP) exch-corr Nonlinear core correction scalar relativistic Origin: Original QE PP library Generated by Vanderbilt code version 7.3.4 More Information: B.blyp-n-van_ak.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
B.bp-n-van_ak.UPF
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft Functional type: BP Nonlinear core correction scalar relativistic Origin: Original QE PP library Generated by Vanderbilt code version 7.3.4 More Information: B.bp-n-van_ak.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
B.pbe-n-van_ak.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 Generated by Vanderbilt code version 7.3.4 More Information: B.pbe-n-van_ak.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
B.pw91-n-van_ak.UPF
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft Functional type: Perdew-Wang 91 gradient-corrected functional Nonlinear core correction scalar relativistic Origin: Original QE PP library Generated by Vanderbilt code version 7.3.4 More Information: B.pw91-n-van_ak.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
B.pz-bhs.UPF
Pseudopotential type: NORMCONS Method: Bachelet-Hamann-Schlueter and derived Functional type: Perdew-Zunger (LDA) exch-corr scalar relativistic Origin: Original QE PP library Author: BHS Generated by BHS code Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
B.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 Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi |