[Pw_forum] pseudo-potential for virtual atom

Paolo Giannozzi giannozz at democritos.it
Fri Jun 18 08:57:22 CEST 2010


German Samolyuk wrote:

> virtual.x can not read ps files because UPF format has 
> been changed. What should I do to solve this problem?

please have a look at Modules/upf.f90, Modules/read_upf_v1.f90,
Modules/read_upf_v2.f90. There you will find all you need to
read the new upf format. The routines in upftools/ were
intended to be stand-alone, but this wasn't such a great
idea: it is more convenient to use the same modules everywhere
to read and write pseudopotentials. If you update virtual.x
so that it reads new upf files, please let us know

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy



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