[Pw_forum] UPF PAW with Atompaw

[hichem bouderba]

Thank you professor,
I will follow your hints.
note that I have also tried with G95 with AtomPAW and QE 4.1.2 (serial
version) without success.
thanks

On Thu, May 12, 2011 at 11:25 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> 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
>
> P.
> ---
> 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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-- 
Mr. Hichem Bouderba
département de physique
Université de Batna
Algérie
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