[Pw_forum] pseudopotential file format

[Lorenzo Paulatto]

On Mar, Aprile 8, 2008 17:45, sreekar guddeti wrote:
>  Dear PWSCF users,
>  I want to compute a spherically averaged pseudopotential of a
>  configuration.
>  Could anyone guide me as to what are all the values in the pseudopotential
>  file in the UPF format. A link to related tutorial would also be helpful.

The UPF format have been restyled in prevision of QE 4.0 version (which
will come shortly). I have finished writing the specifications of the new
format less then 2 hours ago, so they are still in a draft state.

The *old* version spefication (which will be supported by QE for at least
20 more years) are located here: http://www.pwscf.org/format.txt

I am also preparing (this is almlost ready) a little library that would
allow you to write an UPF file (new format) without the need to worry
about the output formatting. You would have to fill a fortran derived type
and then feed it to the library.

I don't know which approach you prefer, but I will be glad to provide you
all the material as soon as it is ready. In the meanwhile I can provide
you a copy privately, but keep in mind that it is still a work in progress
and may change a bit in the next few weeks.

Regards, LP

P.s. please provide your formal affiliation when writing in this mailing
list.

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
+39 040 3787 511
http://people.sissa.it/~paulatto/


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