[Pw_forum] UPF PAW with Atompaw

Paolo Giannozzi giannozz at democritos.it
Thu May 12 22:25:52 CEST 2011

On May 12, 2011, at 20:32 , hichem bouderba wrote:

> Any suggestion ! where should I look ?

since you mentioned that Ge with semicore in valence
does not work while Ge with semicore in core works,
you should look for some tag that differs between
the two files, or some tag that looks weird in the first
file. If you do not locate the problem, put some print
statements into Modules/read_upf_v2.f90, routine
read_upf_v2. Note that if there is something not
correct in the file format, you should contact the
developers of atomPAW.

Please sign your posts with your affiliation

Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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