[Pw_forum] pseudo-potential for virtual atom

German Samolyuk samolyuk at gmail.com
Tue Jun 15 16:27:43 CEST 2010

Dear all,

I need to produce pseudo-potential for virtual atom, something like
W_{1-x}Re_x. The pseudo-potentials from the database,

W.pw91-nsp-van.UPF and Re.pw91-nsp-van.UPF, have different number of valence
electrons states and utility vitual.x does not
work for this two ps because of this reason. However, if I make ps for these
two elements with the same number of wave functions using ld1.x,
virtual.x can not read ps files because UPF format has been changed. I tried
versions 4.1, 4.1.1  and 4.2.
What should I do to solve this problem?
Thank you in advance.

German Samolyuk,
Oak Ridge National Laboratory, USA
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