[Pw_forum] LDA norm-conserving pseudopotential for Fe: to Pengju Ren

[helen at fh.huji.ac.il]

Dear Pengju Ren,
Thank you very much for your reply. I've tried using fhi2upf.f90 in  
the upftools directory to covert the .fhi file I downloaded from the  
abinit site. My problem is that it asks me for the label and occupancy  
of the wavefunctions, and I don't know what was used to generate the  
fhi file on the abinit site. There appear to be 4 wavefunctions in  
this file so I tried guessing that they were 3s,3p,3d and 4s, as these  
are the obvious choices. However the generated UPF file then lists:
<PP_INFO>
Generated using Fritz-Haber code
Author: unknown    Generation date: as well
iron, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang  
(1992), l
     1        The Pseudo was generated with a Scalar-Relativistic Calculation
nl pn  l   occ               Rcut            Rcut US             E pseu
3s  0  0  2.00      0.00000000000      0.00000000000      0.00000000000
3p  0  1  6.00      0.00000000000      0.00000000000      0.00000000000
3d  0  2  6.00      0.00000000000      0.00000000000      0.00000000000
4s  0  3  2.00      0.00000000000      0.00000000000      0.00000000000
</PP_INFO>

and the angular momentum values do not make sense

This is the info given in the fhi file:
iron, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang  
(1992), l= 1 local
  26.000  8.000    011001              zatom,zion,pspdat
    6         7    3   1    521     0       pspcod,pspxc,lmax,lloc,mmax,r2well
   0.000  0.000  0.000                 rchrg, fchrg, qchrg
5--- These two lines are available for giving more information, later
6
7-Here follows the cpi file from the fhi98pp code-
8.00000E+00    4

I would be very grateful for any help with this,
Dr.Helen Eisenberg,
Post-doc, Fritz-Haber Research Center, Hebrew University, Jerusalem



Dear Helen
If you have a abinit format PP, you can convert it to pwscf format by
the tools fhi2upf in upftools/ directory. I suggest you read
http://www.quantum-espresso.org/pseudo-notes.php for more information.

Good luck!

Pengju Ren




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