[Pw_forum] about Pseudopotential generation
Lorenzo Paulatto
paulatto at sissa.it
Wed Jun 3 10:48:33 CEST 2009
In data 01 giugno 2009 alle ore 22:08:19, Bipul Rakshit
<bipulrr at gmail.com> ha scritto:
> So can I generate nice PP (ultra-soft) from the script ld1.x, so that
> I can calculate the electronic and phonon properties?
It is a bit more than a script, and yes it can generate norm-conserving,
ultrasoft and PAW datasets. Please see the documentation in atomic_doc/
directory, and the examples in various subdirectories you'll find there.
> 2. There is another programme named uspp-xxx which i got from the
> pwscf site only. Is that script is same as the above one, or better
> one?
Probably it's some very old version.
> regards
regards
--
Lorenzo Paulatto
SISSA & DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www: http://people.sissa.it/~paulatto/
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