[Pw_forum] data structure of wave function and charge density
yumin qian
yuminqian at gmail.com
Tue Oct 7 04:51:00 CEST 2008
I need to write a small program to do some post -process calcualtion ,
and I need to read in the wave function and charge density , But I
don't know the data structure of the wave function evc(npwx,nbnd) or
evc(npwx*npol,nbnd) in noncolinear case ,In LSDA case what about the
spin part of wavefunction ?and what is the mean of npol (
number of coordinates of wfc) ?
thank you
--
Sincerely Y. M. Qian
Lab.of Condensed Matter Theory and Materials Computation
Institute of Physics
Chinese Academy of Sciences
Tel: + 8610 8264 9147
E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com>
P.O.Box 603 Beijing 100190
China
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