[Wien] Cell Choice Conversion?

[Michael Frotscher]

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Hello, WIEN-ML

As it is known, WIEN and other DFT programs benefit from structures that are 
set up with the inversion center (if one exists) at the origin. This is 
normally referred to as "cell choice 2".

As most structures found in the databases use the cell choice 1, one has to 
convert the structures.

Does anyone know of a software that conveniently (and reliably, of course) 
does that? I found that "powdercell" has a function for that, but this 
function only works with certain spacegroups - for other spacegroups the 
generated structures are just wrong.

Sincerely,
- -- 
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany 
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