Dear Prof. Dr. Ulrich, I can not find “Option" button in VESTA. I attached the cif file of bulk Al2O3.
04.07.2016, 21:34, "[email protected]" <[email protected]>: > Dear Andrey, > > This is normally achieved making a surface supercell with lattice vectors > given by a linear combination of the lattice vectors of the non-rectangular > cell. For the case of Al2O3 (0001), since the gamma angle is 120°, you want > build a cell with u’=u and v’=u+2v, where u and v are the original surface > lattice vectors and u’ and v’ the ones for the rectangular cell. > > You can for example do this in VESTA, Edit->Edit Data->Unit Cell. First > remove the symmetry to get a P1 structure and the with the “Option" button > redefine you lattice as ((1 1 0), (0 2 0), (0 0 1)). > > Hope that helps. > > Best regards, > -uli > -------------------------------------------------------------- > SNF Prof. Dr. Ulrich Aschauer > Universität Bern > Departement für Chemie und Biochemie > Freiestrasse 3 > CH-3012 Bern > Tel. +41 (0)31 631 5629 > [email protected] > www.dcb.unibe.ch > Büro: N431 > -------------------------------------------------------------- > >> On 04 Jul 2016, at 11:54, Andrey Chibisov <[email protected]> wrote: >> >> How to build the rectangular surface of Al2O3(0001)? >> Than, the angle between a and b parameters is 90 degrees. >> >> -- >> Best regards, >> Andrey Chibisov. Ph.D. >> Numerical method of mathematical physics Laboratory, >> Computational Center, Russian Academy of Sciences. >> Khabarovsk, Russia >> Web page: https://www.researchgate.net/profile/A_Chibisov >> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > , > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Best regards, Andrey Chibisov. Ph.D. Numerical method of mathematical physics Laboratory, Computational Center, Russian Academy of Sciences. Khabarovsk, Russia Web page: https://www.researchgate.net/profile/A_Chibisov http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
Bulk relax Al2O3.cif
Description: CIF chemical test
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