[Wien] plot wave function

[Elias Assmann]

On 01/15/2016 03:20 AM, Yundi Quan wrote:
> 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.

Have you tried using wplot2xsf?  I haven't, but as far as I know, the
formats output by lapw7 and wplot are the same, or at least very
similar, so there should be a good chance you can use wplot2xsf.

One important thing to keep in mind is that wplot2xsf discards the
phase except for the sign.

Otherwise, lapw7 should print the number of points per direction and
the order (x changes fastest, z slowest, I believe).  Knowing this,
you could re-order them so that your visualization program of choice
understands.  Another alternative would be to use a manual grid
(case.grid file) where the order is up to you.

HTH,

	Elias

-- 
Elias Assmann

Wien2Wannier: maximally localized Wannier functions
              from linearized augmented plane waves

                     http://wien2wannier.github.io/
      https://github.com/wien2wannier/wien2wannier/

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