Dear Doctors,
I want to calculate some doping effect based on virtual crystal
approximation. The program virtual.x in espresso-5.0.2/upftools can mix two
pseudopotentials. However, it seems that virtual.x can only read old-style UPF
files. When I use files with <UPF version="2.0.1">, there is always a error
message "Error in routine scan_begin (1): No HEADER block". I
find pseudopotentials generated by atomic-5.0.2.tar.gz and
pslibrary.1.0.0.tar.gz are always with a head line <UPF version="2.0.1">.
Can I generate old-style UPF files by "atomic" program or can I convert new
type of UPF to the old version?
Thanks!
Regards,
Chang Chen_______________________________________________
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