[Pw_forum] problem with projwfc.x
Lorenzo Paulatto
paulatto at sissa.it
Mon Sep 14 16:44:42 CEST 2009
In data 14 settembre 2009 alle ore 16:19:53, dev sharma
<decboy9 at gmail.com> ha scritto:
> and my 4p states contribution has been not calculted beacuse my energies(
> may be excited depending upon the structure) are not upto those level.
Not really, the 4P wavefunction has been used to generate the local
potential, hence it does not have an associated projector.
You can find more details on what the local potential is and why it does
not have projectors in the pseudo-gen guide from Paolo Giannozzi, which
you can find (the guide, not Paolo) in the atomic_doc directory of the QE
distribution.
regards
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Lorenzo Paulatto
SISSA & DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
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