VESTA is very useful and visual tool for generating supercells (http://jp-minerals.org/vesta/en/download.html). It has a learning curve, but it pays back. Load your structure in VESTA and go to Edit -> Edit Data -> Unit Cell There is an Option button for Symmetry. It allows to edit Rotation matrix [1 0 0; 0 1 0; 0 0 1] If you would like to extend along X, it should look like [2 0 0; 0 1 0; 0 0 1] The structure can be modified Edit -> Edit Data -> Structure parameters (replace, displace, add atoms) Then export to *cif format Use cif2struct in Wien2k to get the structure file.
I hope it will help Oleg > On Apr 13, 2015, at 10:32, delamora <delam...@unam.mx> wrote: > > Depending on the symmetry you can put 2 cells in a, b or c direction. The > direction would be in which the replaced atom is furthest apart. > From the formula it seems to be tetragonal, so you can put 2x2x1 and replace > in cells in the diagonal and you will have after "group" a rotated cell by 45. > De: wien-boun...@zeus.theochem.tuwien.ac.at > <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de komal bapna > <komal.ba...@gmail.com> > Enviado: lunes, 13 de abril de 2015 07:57 a. m. > Para: wien@zeus.theochem.tuwien.ac.at > Asunto: [Wien] how to generate supercell of 14 atoms > > Dear Wein users > > I have a unit cell with formula A2BO4 (7 atoms). I need to dope 25% of C at A > site (A1.5C0.5BO4). To get required composition I need to generate 14 atoms > in supercell. While trying to generate supercell in Wein2K, only possible > number of atoms (6, 8, 16, 32, 24, 48 atoms) can be generated. > Q-1 How to generate a supercell having 14 atoms or multiple of it? > Q-2 Using existing possibility to generate a supercell, can I have > composition A1.5C0.5BO4? > > Kindly help me. > > With Regards > > > _______________________________________________ > 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
