On 04.12.2014 01:22, venkatesh chandragiri wrote:
The initial structure file contains 12
atoms with a primitive type.Now, I have generated 2x2x2 supercell using
the same struct file (contains 12 number of atoms) in both Wien2k and
PHON programs. For Wien2k, depending on the selection of the output
lattice (FCC, BCC, primitive), the number of atoms would change.
For primitive = 96 atoms, BCC = 48 atoms, FCC = 24 atoms.
I have a feeling that some misunderstanding exists here: all three
variants of WIEN2k contain 96 atoms (which is correct),
your SPOSCAR file contains only positions which correspond to iron atoms
in the FE2VAl.struct file.
No information on the type of atoms is in the SPOSCAR file at all.
Start from this - here is something wrong, and then think about symmetry
P1 also.
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
