[Pw_forum] How to generate old-version UPF files

Chang Chen ccc643 at 163.com
Thu Jan 22 14:25:35 CET 2015


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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