Dear Fedor,There is a very nice utility in WIEN2k, i.e., structeditor as
provided by Robert Laskowski, which can be used not only for making supercell,
but also for surface, and many other helpful relevant things. For more
information, you would look for structeditor in the usersguide,
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf. Warmest regards,Saeid.
Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Associate Professor of Physics,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys. :+98-031-3793 2435
Office :+98-031-3793 4776
Fax No. :+98-031-3793 2800
E-mail
:sjal...@sci.ui.ac.ir
:sjal...@phys.ui.ac.ir
:saeid.jalali.asadab...@gmail.com
:s_jalal...@yahoo.com
Homepage :http://sci.ui.ac.ir/~sjalali
www :http://www.ui.ac.ir
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On Thursday, June 25, 2015 12:58 PM, Pascal Boulet
<pascal.bou...@univ-amu.fr> wrote:
Hi,
You may want to try VESTA: http://jp-minerals.org/vesta/en/
RegardsPascal
Le 25 juin 2015 à 09:11, Fedor Bystrenko <fedor.bystre...@mail.ru> a écrit :
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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--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIEAix-Marseille
Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013
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respecter l'environnement, merci de n'imprimer cet email que si nécessaire.
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