[Wien] plot wave function

[Yundi Quan]

Thanks.

But it looks like that charge density is only plotted on a two dimensional
plane. Is there a way to plot the 3D wave function (abs and the sign as
phase)?



On Fri, Jan 15, 2016 at 12:53 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> You might have a look at $WIENROOT/SRC_lapw7/read.me in WIEN2k 14.2.
>
> The text file mentions three source code files (w1gpl.f, w2gpl.f, and
> WtoGP.f, which are in $WIENROOT/SRC_lapw7/DOC_psink).
>
> I have not tried it, but it is my understanding that you can compile them
> in the DOC_psink directory with something like:
>
> ifort -o w1gpl w1gpl.f
> ifort -o w2gpl w2gpl.f
> ifort -o WtoGP WtoGP.f
>
> The executables are then copied from the DOC_psink directory to the
> $WIENROOT directory:
>
> cp w1gpl $WIENROOT/w1gpl
> cp w2gpl $WIENROOT/w2gpl
> cp WtoGP $WIENROOT/WtoGP
>
> The programs should then be useable in your case directory to convert
> case.psink to case.gpl:
>
> w1gpl < case.psink > case.gpl
>
> or
>
> w2gpl < case.psink > case.gpl
>
> or
>
> WtoGP < case.psink > case.gpl
>
> Finally, the data in case.gpl is plotted with gnuplot:
>
> gnuplot case.gpl
>
> It looks like an example is given at:
>
> http://www.affinity-science.com/wien2k/faq.html#q4
>
> The website is in Japanese, but Google Translate [
> https://translate.google.com/ ] can be used to get it in English or
> another available language.
>
> On 1/14/2016 7:20 PM, Yundi Quan wrote:
>
>> Hi,
>> I used lapw7 to generate case.psink which contains the wave function on a
>> grid. Is there a program available to plot the data? I know that the
>> wien2wannier has wplot2xsf routine which converts the case.psink and
>> case.psiarg files into case.xsf compatible with xcrysden.
>>
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