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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130304/881d91cf/attachment.html
