[Pw_forum] wave function in r mesh and cube format

[Robert Hembree]

I  could be wrong about this but could you not also use pw_export.x and
reconstruct the wave function from the coefficients. 

I don't recall the exact equation for the plane wave when weights are
included but you can use the output of that program and this to reconstruct
it your self
http://www.if.pwr.wroc.pl/~scharoch/Abinitio/PlaneWaves.pdf

-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Monday, March 04, 2013 4:30 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] wave function in r mesh and cube format

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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