[Wien] Export electron density in three dimensions

[Jorissen Kevin]

You can calculate and visualize 3d-densities using XCrysDen.
XCrysDen also allows to save the result to a file, but if I remember correctly, this is not a 'simple' file that you can easily use for other purposes.
 
I think I once changed lapw5 to use a 3d - mesh.  (In fact, it is not so complicated.)  I will look for it.
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Tobias Burnus
Verzonden: vr 18-3-2005 15:47
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] Export electron density in three dimensions



Hello,

I'd like to export the total electron density to a three-dimensional
real-space mesh
(i.e. in a file with the columns x, y, z, rho). If I understand
correctly, LAPW5 can only be used to export slabs and not the whole cell.

I tried to understand the program in SRC_lapw5/*.f, but the source code
is to complex to quickly find the right place. Thus I'm grateful for any
hint or suggestions.

Tobias

PS: Adding some indenting (esp. in nested do loops) would increase the
readability a lot, currently it looks like a fixed-form Fortran 66/77 code.
PPS: Using e.g. OpenDX one can create nice 3D pictures using
semi-transparent isospheres and slabs.

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