[Pw_forum] Problems concerning fhi2upf and cpmd2upf

[Paolo Giannozzi]

On Jun 10, 2008, at 11:53 , Holger Hesske wrote:

> (1) I tried to convert a NC-PP for Nitrogen from the fhi-website.  
> It fails
> with segfault  [...] The question arose: Is it my non-ability  
> (probably)

since you managed to convert other PP's, your ability has a nonzero
value

> does it not work for that special case

this is what the experimental observation would suggest

> Or even more interesting: How could I fix it and obtain a
> working Nitrogen_NC_PBE_PP in UPF format?

you can easily locate the point in which the code segfaults:
the code itself is quite easy to follow. Maybe it is something
trivial, maybe it is not: the FHI format doesn't seem to contain
much information on its contents, so one has to guess what
is what

Paolo
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222