[Pw_forum] (no subject)
pandey.bramha at gmail.com
Sat Oct 27 06:58:18 CEST 2012
On Sat, Oct 27, 2012 at 10:15 AM, Paresh Chandra Rout <
pareshchandra at iiserb.ac.in> wrote:
> Dear all,
> Recently I am working on BiFeO3 in quantum espresso .I am using
> norm conserving pseudopotential for Bi which is become very time
> consuming.So I am searching for a ultrasoft pseudopotential for Bi.
you can get USPP and PAW pseudopotenial in pslibrary.
> Can anybody suggest a good ultrasoft pseudopotential for Bi ?
what do you mean by good ultrasoft pseudopotentail?
you have to take pseudopotentail and check it for a simple system to
analyzed the output of the system with respect to convergence with ecut
kpoints and celldm.
then you can relized the goodness of the pseudopotential.
> Thank you
> paresh chandra rout
> IISER BHOPAL
> Pw_forum mailing list
> Pw_forum at pwscf.org
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
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