[QE-users] extracting wavefunctions

[Wenfei Li]

Thanks for the information!

Best,
Wenfei

<dv009200 at fh-muenster.de>于2019年3月9日 周六上午12:46写道：

> pp.x has the option to plot a range of wavefunctions you just have to
> specify kband(1)=min and kband(2)=max.
> Have a look at the pp.x input description:
>
> "kband(i), i=1,2
>
> Band(s) to be plotted. To plot a single band ibnd, specify kband=ibnd or
> kband(1)=ibnd To plot a range of bands [imin, imax], specify kband(1)=imin
> and kband(2)=imax"
>
> Regards
>
> Dominik
>
> M.Sc. Dominik Voigt PhD Student
> Münster University of Applied Sciences
> Email: dv009200 at fh-muenster.de
>
>
>
> > Hi,
> >
> > I'm wondering if there's a way to extract all the orbital wavefunctions
> at
> > once? I've been using pp.x to extract them one by one, but it takes a
> very
> > long time for large systems.
> > Is there any other applications that can be used to extract orbitals?
> > Thanks for your time!
> >
> > Best,
> > Wenfei
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>
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