.
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
...@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
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
...@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
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
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