Re: [Wien] how to cut a surface
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 /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIEAix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 MarseilleTél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.boulet@univ-amu.frAfin de respecter l'environnement, merci de n'imprimer cet email que si nécessaire. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] how to cut a surface
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] how to cut a surface
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] how to cut a surface
Hi, You may want to try VESTA: http://jp-minerals.org/vesta/en/ Regards Pascal 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr Afin de respecter l'environnement, merci de n'imprimer cet email que si nécessaire. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
