[Pw_forum] PB mixing PP produced with ld1 with virtual.x

[Jérémie Teyssier]

Dear all

 

I have produced a PP for Bi that works pretty well. I would like to mix it
with another PP but virtual returns this error message :

 

./virtual.x 

 

 Generate the UPF pseudopotential for a virtual atom 

 combining two pseudopootentials in UPF format 

 

  Input PP file #  1 in UPF format > Bi.rel-pbe-rrkj.UPF

  IOS=            0           1           4

  Reading pseudopotential file in UPF format...

 

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%

     from scan_begin : error #         1

     No HEADER block

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%

 

 

I is true that there is a different header here but the tool readUPF works


Could someone help me?

What is the normal format as an input for virtual?

Thanks.

 

Jérémie

 

 

 

<UPF version="2.0.0">

  <PP_INFO>

    Generated using "atomic" code by A. Dal Corso (espresso distribution)

    Author: JT

    Generation date: 11Jun2008

    Pseudopotential type: NC

    Element: Bi

    Functional: PBE

 

    Suggested minimum cutoff for wavefunctions: 108. Ry

    Suggested minimum cutoff for charge density: 434. Ry

    The Pseudo was generated with a Fully-Relativistic Calculation

    L component and cutoff radius for Local Potential:  0   2.5000

    Pseudopotential contains additional information for spin-orbit
calculations.

 

    Valence configuration: 

    nl pn  l   occ       Rcut    Rcut US       E pseu

    6P  2  1  2.00      3.200      3.200    -0.408528

    6P  2  1  1.00      3.200      3.200    -0.272552

    5D  3  2  4.00      1.600      1.600    -2.056590

    5D  3  2  6.00      1.600      1.600    -1.836857

    6S  1  0  2.00      2.256      2.256    -1.018341

  </PP_INFO>

  <!--                               -->

  <!-- END OF HUMAN READABLE SECTION -->

  <!--                               -->

  <PP_HEADER generated='Generated using "atomic" code by A. Dal Corso
(espresso distribution)'

             author="JT"

             date="11Jun2008"

             comment=""

             element="Bi"

             pseudo_type="NC"

             relativistic="full"

             is_ultrasoft="F"

             is_paw="F"

             is_coulomb="F"

             has_so="T"

             has_gipaw="F"

             core_correction="F"

             functional="PBE                 "

             z_valence="1.500000000000000E+001"

             total_psenergy="-1.412838077297049E+002"

             wfc_cutoff="1.084011307246530E+002"

             rho_cutoff="4.336045228986120E+002"

             l_max="2"

             l_max_rho="4"

             l_local="0"

             mesh_size="1283"

             number_of_wfc="5"

             number_of_proj="6"/>

  <PP_MESH dx="1.250000000000000E-002" mesh="1283"
xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"

zmesh="8.300000000000000E+001">

    <PP_R type="real" size="1283" columns="4">

 

 

Jérémie Teyssier

DPMC 

24 quai E. Ensermet

1211 Geneve

Switzerland

phone : +41(0)22 379 35 68

fax : +41(0)22 379 35 02

email :  <mailto:jeremie.teyssier at physics.unige.ch>
jeremie.teyssier at physics.unige.ch

 

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