Re: [Wien] how to generate supercell of 14 atoms

2015-04-13 Thread delamora
. 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

Re: [Wien] how to generate supercell of 14 atoms

2015-04-13 Thread Fecher, Gerhard
...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Montag, 13. April 2015 16:32 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] how to generate supercell of 14 atoms Depending on the symmetry you can put 2 cells in a, b or c direction. The direction would be in which

[Wien] how to generate supercell of 14 atoms

2015-04-13 Thread komal bapna
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

Re: [Wien] how to generate supercell of 14 atoms

2015-04-13 Thread delamora
...@uni-mainz.de Enviado: lunes, 13 de abril de 2015 09:49 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] how to generate supercell of 14 atoms Hmm, if the primitive cell contains 7 atoms then Wien2k can not produce a supercell that contains only 6 atoms. Either the structure

Re: [Wien] how to generate supercell of 14 atoms

2015-04-13 Thread Oleg Rubel
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