[Pw_forum] uspp2upf.x is giving error

Krishna chaitanya krishnachaitanya.gunturu at gmail.com
Mon Mar 4 08:16:27 CET 2013


Dear users

I am trying to optimize Bi2O3 (beta-phase) in PWSCF package by using UPF
potentials but failed. I thought it may be due to UPF potentials and tried
to build Ulatrasoft pseudo potentials (USPP) by using uspp-7.3.6. Here I
got failure to convert the uspp file to UPF format. The error I am getting
is
[scs1 at srtmun testruns_gkc]$ ./uspp2upf.x
Input file > bi_ps.uspp
At line 42 of file vanderbilt.f90
Fortran runtime error: End of file

If anybody could provide me USPP for Bi atom that would be a great help for
me. Please help me in this regard.

-- 
With Best Regards

Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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