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Pseudopotential File

Test files

Fe.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  
    Fe.blyp-sp-van.UPF
     
    Pseudopotential type: ULTRASOFT
    Method: Vanderbilt ultrasoft
    Functional type: Becke-Lee-Yang-Parr (BLYP) exch-corr 
    Semi-core state in valence
    scalar relativistic
    
    Origin: Original QE PP library 
    Author: P. Giannozzi  ,
    Generated by Vanderbilt code version 7.3.4
    More Information: Fe.blyp-sp-van.txt
    Uploaded by Erica Vidal
    Classification controlled by Paolo Giannozzi
      Fe.blyp-sp-van_ak.UPF
       
      Pseudopotential type: ULTRASOFT
      Method: Vanderbilt ultrasoft
      Functional type: Becke-Lee-Yang-Parr (BLYP) exch-corr 
      Semi-core state in valence
      scalar relativistic
      
      Origin: Original QE PP library 
      Generated by Vanderbilt code version 7.3.4
      More Information: Fe.blyp-sp-van_ak.txt
      Uploaded by Erica Vidal
      Classification controlled by Paolo Giannozzi
        Fe.bp-sp-van_ak.UPF
         
        Pseudopotential type: ULTRASOFT
        Method: Vanderbilt ultrasoft
        Functional type: BP
        Semi-core state in valence
        scalar relativistic
        
        Origin: Original QE PP library 
        Generated by Vanderbilt code version 7.3.4
        More Information: Fe.bp-sp-van_ak.txt
        Uploaded by Erica Vidal
        Classification controlled by Paolo Giannozzi
          Fe.pbe-mt_fhi.UPF
           
          Pseudopotential type: NORMCONS
          Method: Martins-Troullier
          Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
          non relativistic
          
          Origin: FHI PP from Abinit web site 
          Author: unknown  
            Generated using FHI98PP- converted with fhi2upf.x v.5.0.2
          Input File: Fe.pbe-mt_fhi.txt
          Uploaded by Layla Martin-Samos
          Classification unverified  
            Fe.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 Andrea Dal Corso code (rrkj3)
            Uploaded by Erica Vidal
            Classification controlled by Paolo Giannozzi
              Fe.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  
                Fe.pbe-sp-mt_gipaw.UPF
                 
                Pseudopotential type: NORMCONS
                Method: Martins-Troullier
                Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
                Semi-core state in valence
                Is Gipaw
                scalar relativistic
                
                Origin: Original QE PP library 
                Author: Matteo Calandra
                Generated by "atomic" code by A. Dal Corso (QE distribution)
                More Information: Fe.pbe-sp-mt_gipaw.txt
                Uploaded by Erica Vidal
                Classification controlled by Paolo Giannozzi
                  Fe.pbe-sp-van.UPF
                   
                  Pseudopotential type: ULTRASOFT
                  Method: Vanderbilt ultrasoft
                  Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
                  Semi-core state in valence
                  scalar relativistic
                  
                  Origin: Original QE PP library 
                  Author: P. Giannozzi
                  Generated by Vanderbilt code version 7.3.2
                  More Information: Fe.pbe-sp-van.txt
                  Uploaded by Erica Vidal
                  Classification controlled by Paolo Giannozzi
                    Fe.pbe-sp-van_ak.UPF
                     
                    Pseudopotential type: ULTRASOFT
                    Method: Vanderbilt ultrasoft
                    Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
                    Semi-core state in valence
                    scalar relativistic
                    
                    Origin: Original QE PP library 
                    Generated by Vanderbilt code version 7.3.4
                    More Information: Fe.pbe-sp-van_ak.txt
                    Uploaded by Erica Vidal
                    Classification controlled by Paolo Giannozzi
                      Fe.pbe-sp-van_mit.UPF
                       
                      Pseudopotential type: ULTRASOFT
                      Method: Vanderbilt ultrasoft
                      Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
                      Semi-core state in valence
                      scalar relativistic
                      
                      Origin: Original QE PP library 
                      Author: Hoi-Land Sit & Nicola Marzari
                      Generated by Vanderbilt code version 7.3.4  
                      More Information: Fe.pbe-sp-van_mit.txt
                      Uploaded by Erica Vidal
                      Classification controlled by Paolo Giannozzi
                        Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
                         
                        Pseudopotential type: PAW
                        Method: Projector Augmented-Wave (Kresse-Joubert paper)
                        Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
                        Semi-core state in valence
                        Nonlinear core correction
                        scalar relativistic
                        
                        Origin: PS Library
                        Author: Andrea Dal Corso
                        Generated using atomic code by A. Dal Corso  v.5.0.2 svn rev. 9415
                        Uploaded by Erica Vidal
                        Classification controlled by Andrea Dal Corso
                          Fe.pbe-spn-rrkjus_psl.0.2.1.UPF
                           
                          Pseudopotential type: ULTRASOFT
                          Method: Rappe Rabe Kaxiras Joannopoulos
                          Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
                          Semi-core state in valence
                          Nonlinear core correction
                          scalar relativistic
                          
                          Origin: PS Library
                          Author: Andrea Dal Corso
                          Generated using atomic code by A. Dal Corso  v.5.0.2 svn rev. 9415
                          Uploaded by Erica Vidal
                          Classification controlled by Andrea Dal Corso
                            Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF
                             
                            Pseudopotential type: PAW
                            Method: Projector Augmented-Wave (Kresse-Joubert paper)
                            Functional type: PBESOL
                            Semi-core state in valence
                            Nonlinear core correction
                            scalar relativistic
                            
                            Origin: PS Library
                            Author: Andrea Dal Corso
                            Generated using atomic code by A. Dal Corso  v.5.0.2 svn rev. 9415
                            Uploaded by Erica Vidal
                            Classification controlled by Andrea Dal Corso
                              Fe.pbesol-spn-rrkjus_psl.0.2.1.UPF
                               
                              Pseudopotential type: ULTRASOFT
                              Method: Rappe Rabe Kaxiras Joannopoulos
                              Functional type: PBESOL
                              Semi-core state in valence
                              Nonlinear core correction
                              scalar relativistic
                              
                              Origin: PS Library
                              Author: Andrea Dal Corso
                              Generated using atomic code by A. Dal Corso  v.5.0.2 svn rev. 9415
                              Uploaded by Erica Vidal
                              Classification controlled by Andrea Dal Corso
                                Fe.pw-mt_fhi.UPF
                                 
                                Pseudopotential type: NORMCONS
                                Method: Martins-Troullier
                                Functional type: Perdew-Wang LDA
                                non relativistic
                                
                                Origin: FHI PP from Abinit web site 
                                Author: unknown  
                                  Generated using FHI98PP- converted with fhi2upf.x v.5.0.1
                                Input File: Fe.pw-mt_fhi.txt
                                Uploaded by Layla Martin-Samos
                                Classification unverified  
                                  Fe.pw91-sp-van_ak.UPF
                                   
                                  Pseudopotential type: ULTRASOFT
                                  Method: Vanderbilt ultrasoft
                                  Functional type: Perdew-Wang 91 gradient-corrected functional 
                                  Semi-core state in valence
                                  scalar relativistic
                                  
                                  Origin: Original QE PP library 
                                  Generated by Vanderbilt code version 7.3.4
                                  More Information: Fe.pw91-sp-van_ak.txt
                                  Uploaded by Erica Vidal
                                  Classification controlled by Paolo Giannozzi
                                    Fe.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  
                                      Fe.pz-nd-rrkjus.UPF
                                       
                                      Pseudopotential type: ULTRASOFT
                                      Method: Rappe Rabe Kaxiras Joannopoulos
                                      Functional type: Perdew-Zunger (LDA) exch-corr
                                      Nonlinear core correction
                                      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
                                        Fe.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  
                                          Fe.pz-sp-van_ak.UPF
                                           
                                          Pseudopotential type: ULTRASOFT
                                          Method: Vanderbilt ultrasoft
                                          Functional type: Perdew-Zunger (LDA) exch-corr
                                          Semi-core state in valence
                                          scalar relativistic
                                          
                                          Origin: Original QE PP library 
                                          Generated by Vanderbilt code version 7.3.4
                                          More Information: Fe.pz-sp-van_ak.txt
                                          Uploaded by Erica Vidal
                                          Classification controlled by Paolo Giannozzi
                                            Fe.pz-spn-kjpaw_psl.0.2.1.UPF
                                             
                                            Pseudopotential type: PAW
                                            Method: Projector Augmented-Wave (Kresse-Joubert paper)
                                            Functional type: Perdew-Zunger (LDA) exch-corr
                                            Semi-core state in valence
                                            Nonlinear core correction
                                            scalar relativistic
                                            
                                            Origin: PS Library
                                            Author: Andrea Dal Corso
                                            Generated using atomic code by A. Dal Corso  v.5.0.2 svn rev. 9415
                                            Uploaded by Erica Vidal
                                            Classification controlled by Andrea Dal Corso
                                              Fe.pz-spn-rrkjus_psl.0.2.1.UPF
                                               
                                              Pseudopotential type: ULTRASOFT
                                              Method: Rappe Rabe Kaxiras Joannopoulos
                                              Functional type: Perdew-Zunger (LDA) exch-corr
                                              Semi-core state in valence
                                              Nonlinear core correction
                                              scalar relativistic
                                              
                                              Origin: PS Library
                                              Author: Andrea Dal Corso
                                              Generated using atomic code by A. Dal Corso  v.5.0.2 svn rev. 9415
                                              Uploaded by Erica Vidal
                                              Classification controlled by Andrea Dal Corso
                                                Fe.rel-pbe-kjpaw.UPF
                                                 
                                                Pseudopotential type: PAW
                                                Method: Projector Augmented-Wave (Kresse-Joubert paper)
                                                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
                                                  Fe.rel-pbe-spn-kjpaw_psl.0.2.1.UPF
                                                   
                                                  Pseudopotential type: PAW
                                                  Method: Projector Augmented-Wave (Kresse-Joubert paper)
                                                  Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
                                                  Semi-core state in valence
                                                  Nonlinear core correction
                                                  full relativistic
                                                  
                                                  Origin: PS Library
                                                  Author: Andrea Dal Corso
                                                  Generated using atomic code by A. Dal Corso  v.5.0.2 svn rev. 9415
                                                  Uploaded by Erica Vidal
                                                  Classification controlled by Andrea Dal Corso
                                                    Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF
                                                     
                                                    Pseudopotential type: ULTRASOFT
                                                    Method: Rappe Rabe Kaxiras Joannopoulos
                                                    Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
                                                    Semi-core state in valence
                                                    Nonlinear core correction
                                                    full relativistic
                                                    
                                                    Origin: PS Library
                                                    Author: Andrea Dal Corso
                                                    Generated using atomic code by A. Dal Corso  v.5.0.2 svn rev. 9415
                                                    Uploaded by Erica Vidal
                                                    Classification controlled by Andrea Dal Corso
                                                      Fe.rel-pbesol-spn-kjpaw_psl.0.2.1.UPF
                                                       
                                                      Pseudopotential type: PAW
                                                      Method: Projector Augmented-Wave (Kresse-Joubert paper)
                                                      Functional type: PBESOL
                                                      Semi-core state in valence
                                                      Nonlinear core correction
                                                      full relativistic
                                                      
                                                      Origin: PS Library
                                                      Author: Andrea Dal Corso
                                                      Generated using atomic code by A. Dal Corso  v.5.0.2 svn rev. 9415
                                                      Uploaded by Erica Vidal
                                                      Classification controlled by Andrea Dal Corso
                                                        Fe.rel-pbesol-spn-rrkjus_psl.0.2.1.UPF
                                                         
                                                        Pseudopotential type: ULTRASOFT
                                                        Method: Rappe Rabe Kaxiras Joannopoulos
                                                        Functional type: PBESOL
                                                        Semi-core state in valence
                                                        Nonlinear core correction
                                                        full relativistic
                                                        
                                                        Origin: PS Library
                                                        Author: Andrea Dal Corso
                                                        Generated using atomic code by A. Dal Corso  v.5.0.2 svn rev. 9415
                                                        Uploaded by Erica Vidal
                                                        Classification controlled by Andrea Dal Corso
                                                          Fe.rel-pz-spn-kjpaw_psl.0.2.1.UPF
                                                           
                                                          Pseudopotential type: PAW
                                                          Method: Projector Augmented-Wave (Kresse-Joubert paper)
                                                          Functional type: Perdew-Zunger (LDA) exch-corr
                                                          Semi-core state in valence
                                                          Nonlinear core correction
                                                          full relativistic
                                                          
                                                          Origin: PS Library
                                                          Author: Andrea Dal Corso
                                                          Generated using atomic code by A. Dal Corso  v.5.0.2 svn rev. 9415
                                                          Uploaded by Erica Vidal
                                                          Classification controlled by Andrea Dal Corso
                                                            Fe.rel-pz-spn-rrkjus_psl.0.2.1.UPF
                                                             
                                                            Pseudopotential type: ULTRASOFT
                                                            Method: Rappe Rabe Kaxiras Joannopoulos
                                                            Functional type: Perdew-Zunger (LDA) exch-corr
                                                            Semi-core state in valence
                                                            Nonlinear core correction
                                                            full relativistic
                                                            
                                                            Origin: PS Library
                                                            Author: Andrea Dal Corso
                                                            Generated using atomic code by A. Dal Corso  v.5.0.2 svn rev. 9415
                                                            Uploaded by Erica Vidal
                                                            Classification controlled by Andrea Dal Corso
                                                              Fe.star1s-pbe-sp-mt_gipaw.UPF
                                                               
                                                              Pseudopotential type: NORMCONS
                                                              Method: Martins-Troullier
                                                              Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
                                                              Semi-core state in valence
                                                              Is Gipaw
                                                              scalar relativistic
                                                              
                                                              Origin: Original QE PP library 
                                                              Author: Matteo Calandra
                                                              Generated by "atomic" code by A. Dal Corso (QE distribution)
                                                              More Information: Fe.star1s-pbe-sp-mt_gipaw.txt
                                                              Uploaded by Erica Vidal
                                                              Classification controlled by Paolo Giannozzi