[Pw_forum] B3LYP and fhi2upf.x

[ali ghafari]

Dear QS users
I want to use B3LYP which is hybrid functional. As I saw in the mailing list, I have to consider two points 

1- using input_dft='B3LYP' in the &system 

2 - using norm-conserving PPs. 

But the problem is that QE don't have any norm-conserving PPs for Cu, Ca, and O. Therefore I tried to use fhi2upf.x for converting Abinit PPs to QE. I did following steps and finally the program give me PP while several parameters are zero in the PPs such as Rcut, Rcut US, and E pseu. Furthermore, I couldn't use it in the calculation.    
I attached several lines of PPs for Cu 


Is it Ok or wrong?
Best wishes
Ali


***********************************************

1)  /home/........../espresso-4.3.2/upftools/fhi2upf.x
2) Input file >  Cu.GGA.fhi 

3) Confirm or modify l max, l loc (read:  3  0) > 2 04) Wavefunction # 1: label (e.g. 4s), occupancy > 4S, 2
   Wavefunction # 2: label (e.g. 4s), occupancy > 3D, 9
   Wavefunction # 3: label (e.g. 4s), occupancy > 4p, 0

Pseudopotential successfully converted
Output PP file in UPF format :  Cu.GGA.fhi.UPF  
************************************
<UPF version="2.0.1">
  <PP_INFO>
    Generated using Fritz-Haber code
    Author: Author: unknown
    Generation date: Generation date: as well
    Pseudopotential type: SL
    Element: Cu
    Functional: PBE

    Suggested minimum cutoff for wavefunctions:   0. Ry
    Suggested minimum cutoff for charge density:   0. Ry
    The Pseudo was generated with a Non-Relativistic Calculation
    L component and cutoff radius for Local Potential:  0   0.0000

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    4S  4  0  2.00      0.000      0.000     0.000000
    3D  3  2  9.00      0.000      0.000     0.000000
    4p  4  1  0.00      0.000      0.000     0.000000

    Generation configuration: not available.
    Comment:
    copper, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l=
  </PP_INFO>
  <!--                               -->
  <!-- END OF HUMAN READABLE SECTION -->
  <!--                               -->
  <PP_HEADER generated="Generated using Fritz-Haber code"
             author="Author: unknown"
             date="Generation date: as well"
             comment="copper, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l="
             element="Cu"
             pseudo_type="SL"
             relativistic="no"
             is_ultrasoft="F"
             is_paw="F"
             is_coulomb="F"
             has_so="F"
             has_wfc="F"
             has_gipaw="F"
             paw_as_gipaw="F"
             core_correction="F"
             functional="PBE"
             z_valence="1.100000000000000E+001"
             total_psenergy="0.000000000000000E+000"
             wfc_cutoff="0.000000000000000E+000"
             rho_cutoff="0.000000000000000E+000"
             l_max="2"
             l_max_rho="0"
             l_local="0"
             mesh_size="525"
             number_of_wfc="3"
             number_of_proj="2"/>
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