[Wien] how to cut a surface

[Michael Sluydts]

There is a structeditor package provided with wien2k which is capable of 
performing these tasks. It uses the open source matlab equivalent octave 
and allows you to script the generation of surfaces (this can be useful 
when you want to generate many labs with different slab or vacuum 
thickness using a for loop). This also means you can extend it with your 
own functions, though there are some other packages available online 
with some additional functionalities (grain boundaries, etc).

For the structeditor see section 9.26 in the user guide: 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

Best regards,

Michael Sluydts

Fedor Bystrenko schreef op 25/06/2015 om 9:11:
> Hi,
> Are there any utils in WIEN package for supercell creation? I'm interested not just to enlarge the unit cell, but also to rotate it and cut a surface along some direction.
> For example, I take a unit cell of wurzite SiC and want to create a surface with [10-10] orientation. Another question is how to rotate a crystal cell to a given angle along one axis. Any advices/ papers/algorithms are appreciated.
> Regards,
> Fedor Bystrenko
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-- 
ir. Michael Sluydts
Center for Molecular Modeling
Ghent University
Technologiepark 903
9052 Zwijnaarde, Belgium
tel. +32 (0)9 264 66 19
https://molmod.ugent.be