[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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