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
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tel. +32 (0)9 264 66 19
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