Pseudopotential File |
Test files |
Ba.blyp-hgh.UPF
Pseudopotential type: NORMCONS Method: Goedecker-Hartwigsen-Hutter-Teter Functional type: Becke-Lee-Yang-Parr (BLYP) exch-corr non relativistic Origin: Hartwigsen-Goedeker-Hutter PP Author: Goedecker/Hartwigsen/Hutter/Teter Generated in analytical, separable form. Converted from CPMD format using cpmd2upf v.5.0.1. Uploaded by marsamos Classification unverified | |
Ba.blyp-sp-hgh.UPF
Pseudopotential type: NORMCONS Method: Goedecker-Hartwigsen-Hutter-Teter Functional type: Becke-Lee-Yang-Parr (BLYP) exch-corr Semi-core state in valence non relativistic Origin: Hartwigsen-Goedeker-Hutter PP Author: Goedecker/Hartwigsen/Hutter/Teter Generated in analytical, separable form. Converted from CPMD format using cpmd2upf v.5.0.1. Uploaded by marsamos Classification unverified | |
Ba.pbe-mt_fhi.UPF
Pseudopotential type: NORMCONS Method: Martins-Troullier Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr Nonlinear core correction non relativistic Origin: FHI PP from Abinit web site Author: unknown Generated using FHI98PP- converted with fhi2upf.x v.5.0.2 Input File: Ba.pbe-mt_fhi.txt Uploaded by Layla Martin-Samos Classification unverified | |
Ba.pbe-nsp-van.UPF
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr Semi-core state in valence Nonlinear core correction scalar relativistic Origin: Original QE PP library Generated by Vanderbilt code version 7.3.5 More Information: Ba.pbe-nsp-van.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
Ba.pbe-sp-hgh.UPF
Pseudopotential type: NORMCONS Method: Goedecker-Hartwigsen-Hutter-Teter Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr Semi-core state in valence scalar relativistic Origin: Hartwigsen-Goedeker-Hutter PP Author: Goedecker/Hartwigsen/Hutter/Teter Generated in analytical separable form. Converted from CPMD format using cpmd2upf v.5.0.1. Uploaded by qewpadmin Classification unverified | |
Ba.pw-mt_fhi.UPF
Pseudopotential type: NORMCONS Method: Martins-Troullier Functional type: Perdew-Wang LDA Nonlinear core correction non relativistic Origin: FHI PP from Abinit web site Author: unknown Generated using FHI98PP- converted with fhi2upf.x v.5.0.1 Input File: Ba.pw-mt_fhi.txt Uploaded by Layla Martin-Samos Classification unverified | |
Ba.pw91-nsp-van.UPF
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft Functional type: Perdew-Wang 91 gradient-corrected functional Semi-core state in valence Nonlinear core correction scalar relativistic Origin: Original QE PP library Generated by Vanderbilt code version 7.3.5 More Information: Ba.pw91-nsp-van.txt Uploaded by Erica Vidal Classification controlled by Paolo Giannozzi | |
Ba.pz-hgh.UPF
Pseudopotential type: NORMCONS Method: Goedecker-Hartwigsen-Hutter-Teter Functional type: Perdew-Zunger (LDA) exch-corr non relativistic Origin: Hartwigsen-Goedeker-Hutter PP Author: Goedecker/Hartwigsen/Hutter/Teter Generated in analytical, separable form. Converted from CPMD format using cpmd2upf v.5.0.1. Uploaded by marsamos Classification unverified | |
Ba.pz-sp-hgh.UPF
Pseudopotential type: NORMCONS Method: Goedecker-Hartwigsen-Hutter-Teter Functional type: Perdew-Zunger (LDA) exch-corr Semi-core state in valence non relativistic Origin: Hartwigsen-Goedeker-Hutter PP Author: Goedecker/Hartwigsen/Hutter/Teter Generated in analytical, separable form. Converted from CPMD format using cpmd2upf v.5.0.1. Uploaded by marsamos Classification unverified |
