[Wien] plot wave function

[Gavin Abo]

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.