[ase-users] Convert xsf to povray for the plotting wannier function's isosurface.

[Michael Joseph Waters]

Hi,

There is a way.

You'll need to read your Wannier data into a Numpy array. The tool depends on scikit-image (skimage). Here's the same thing done in VASP were the CHGCAR file provides a density grid:

https://gitlab.com/ase/ase/-/blob/master/doc/tutorials/povray_isosurface_tutorial.py


Best,
-Mike


________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Hongyi Zhao via ase-users <ase-users at listserv.fysik.dtu.dk>
Sent: Thursday, June 25, 2020 7:06 AM
To: ase-users at listserv.fysik.dtu.dk <ase-users at listserv.fysik.dtu.dk>
Subject: [ase-users] Convert xsf to povray for the plotting wannier function's isosurface.

Hi,

The following image:
https://urldefense.com/v3/__https://github.com/hongyi-zhao/test/blob/master/AsGa_MLWF/gaas_00001.png__;!!Dq0X2DkFhyF93HkjWTBQKhk!AIXkd-4XOMGX8cxC4QoZykb8XKHzNn9hmKug9tY0k-L6gwWkOT-EhiW-Pt4JoZRRBV5gqfs2yd_x$
is created by xcrysden with the following file:
https://urldefense.com/v3/__https://github.com/hongyi-zhao/test/blob/master/AsGa_MLWF/gaas_00001.xsf__;!!Dq0X2DkFhyF93HkjWTBQKhk!AIXkd-4XOMGX8cxC4QoZykb8XKHzNn9hmKug9tY0k-L6gwWkOT-EhiW-Pt4JoZRRBV5gqSyHDGAm$

The method and parameter used here are as follows:
in the Tools --> Data Grid section:
Xcrysden: Tools --> Data Grid
Degree of triCubic Spline = 3; Isovalue = 0.95; Render +/- isovalue = yes

But I want to render the output with povray for further image quality
enhancement. Is it possible for using ase to achieve this?
--
Hongyi Zhao <hongyi.zhao at gmail.com>
_______________________________________________
ase-users mailing list
ase-users at listserv.fysik.dtu.dk
https://urldefense.com/v3/__https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users__;!!Dq0X2DkFhyF93HkjWTBQKhk!AIXkd-4XOMGX8cxC4QoZykb8XKHzNn9hmKug9tY0k-L6gwWkOT-EhiW-Pt4JoZRRBV5gqW5FFmc-$
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20200625/aef8eb1d/attachment-0001.html>