[Pw_forum] Any Norm-conserved PP database for Pwscf?

[GAO Zhe]

I remember that ph.x can deal with ultrasoft pseudo-potential (may not work with PAW pseudo-potential)~ According to my own experience, since NCPP alway requires high cut-off energy, it will cost more time for phonon calculation~
Or, this website: http://www.sas.upenn.edu/rappegroup/htdocs/Research/psp_gga.html, provides norm-conserving pseudo-potential parameters for certain elements (a little big harder pp, so the cut-off around 100Ry is required). You can use opium code to generate UPF format pp based on the parameters.


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 



At 2012-04-12 14:55:34,"Sheleon Zhang" <sheleonzhang at gmail.com> wrote:
>Hello,
>Recently,i am going to perform the photon calulations for some crystal,
>but most of the pp for atoms are not nc formatted. at first, i want to
>covert the abinit nc-pp to pwscf using phi2upf.x, but when it read the
>second line of nc-pp file contains znatom, zion, pspdat,programme failed
>with 'Fortran runtime error: Bad real number in item 1 of list input' or
>'forrtl: severe (59): list-directed I/O syntax error, unit 1,'. i check
>the code,but cant find anything wierd.Please guide me how to solve this
>promblem.
>Thanks in advanced
>
>
>
>Best regards!
>
>Sheleon
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120412/02e3396a/attachment.htm