[Pw_forum] PP conversion from ABINIT format to UPF format

mayank gupta mayankaditya at gmail.com
Tue May 1 09:43:18 CEST 2012


how to convert abinit PP to UPF format. I tried fhi2upf.x utilitie for
U but it doesn't work. I simply use fhi2upf.x <input.fhi >out.UPF.
I  got lot of error massage like

Input file > uranium, fhi98PP : Trouiller-Martins-type, GGA
Perdew/Burke/Ernzerhof (1996), l= 1 local: file not found
Input file >  92.000  6.000    011001              zatom,zion,pspdat:
file not found
Input file >    6        11    3   1    573     0
pspcod,pspxc,lmax,lloc,mmax,r2well: file not found
Input file >   7.161  1.000  0.000                 rchrg, fchrg,
qchrg: file not found
Input file > 5--- These two lines are available for giving more
information, later: file not found
Input file > 6: file not found
Input file > 7-Here follows the cpi file from the fhi98pp code-: file not found
Input file > 6.00000E+00    4: file not found
Input file >  0.0000    0.0000    0.0000   0.0000: file not found
..............
............
Input file > ./fhi2upf.x: reading file name 0.78239361959522E+02
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cpmd2upf : error #         2
     file: 0.78239361959522E+02 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 not found
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Please suggest me If I am doing any thing wrong.

Gupta M K
Mumbai


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