On 05.12.2014 15:28, Fecher, Gerhard wrote: > c) and make a 1x1x1 supercell with F lattice and afterwards > a 2x2x2 supercell with P lattice you will have the cell with > 128 inequivalent atoms.
On 05.12.2014 12:20, Lyudmila Dobysheva wrote:> variants of WIEN2k contain 96 atoms (which is correct),
Yes, this is wrong in my letter. The wien2k file contains overall 128 atoms (16x2x2x2), but
> your SPOSCAR file contains only positions which correspond to iron atoms > in the FE2VAl.struct file. and not all positions of Fe atoms are given there. Something wrong happened when you made the SPOSCAR file. Best wishes Lyudmila Dobysheva ------------------------------------------------------------------ Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA ------------------------------------------------------------------ Tel.:7(3412) 218988(office), 722529(Fax) E-mail: [email protected], [email protected] (office) [email protected] (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ ------------------------------------------------------------------ _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
