[Pw_forum] wave function in r mesh and cube format

Paolo Giannozzi giannozz at democritos.it
Mon Mar 4 10:29:31 CET 2013


On Mon, 2013-03-04 at 12:30 +0330, nazari at iasbs.ac.ir wrote:

> How can I get psi(r) in cube format instead of psi(r)^2? 

you cannot: \psi(r) is in general complex. What you can do,
only in the case of Gamma-only calculations, is to use option 
'lsign' to save |\psi(r)|^ sign(\psi(r))

P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy





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