[Pw_forum] Help for converting castep's pseudopotential file to pwscf' file format
breezejd at lsbu.ac.uk
Fri Feb 25 14:58:09 CET 2005
Please note that there is also an academic distribution of CASTEP which is
free (no cost!) to academic instutions under an agreement between the UK C-P
consortium, Accelrys (MSI) and Daresbury laboratory UK (enquiries to
ukpc at dl.ac.uk).
The most recent version (3.02) comes with a pseudopotential generator written
by Victor Milman of MSI (vmilman at msi.com) which uses David Vanderbilt's
ultrasoft pp generation code. Since there are utilities to convert Dave
Vanderbilts potentials to PWSCF UPF format also, you could generate
essentially the same potentials for both CASTEP and PWSCF if you were so
inclined. This way I'm sure you won't be violating any licensing rules.
On Friday 25 February 2005 10:06, Eyvaz Isaev wrote:
> Please pay attention to a fact that CASTEP is a
> commercial product and be sure that you are not
> violating Copyright.
> --- Shenglong Zhu <slzhu at imr.ac.cn> wrote:
> > Hello, All,
> > I try to code converting CASTEP's pseudopotential
> > file to PWSCF's format, since CASTEP has
> > fullly-tested potential files for nearly all
> > elements.
> > Are there anybody who know the format of the
> > CASTEP's format?
> > Best regards,
> > Shenglong Zhu
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
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