[Wien] Regarding space group (227) choice 1

[Peter Blaha]

No, for spacegroups with two settings, where one setting has inversion 
symmetry and the other one does not, wien2k supports only the 
"inversion-setting".

This saves a factor of 4 in computer time, so why would you want to do 
it in the other setting. Convert your positions into the proper setting.

Am 02.07.2014 06:52, schrieb K. K. Suthar:
> /Respected Peter Blaha and Wien2k users,/
> /
> /
> /I am working on Co3O4 material (space group 227). To generate the
> structure of said material, I gave the wyckoff positions as,/
> /
> /
> /8(a) (0 0 0) for Co tetragonal sites, 16(d) (5/8 5/8 5/8) for Co
> octahedral sites and 32(e) (x x x) x=0.388 for O. Lattice parameter as
> a=8.083 angstrom./
> /
> /
> /After that the program generate 4 positions for 8(a) sites, 2 positions
> for 16(d) sites and 8 positions for 32(e) sites according choice 2 for
> space group 227. But I need to generate the structure according to
> choice 1 for space group 227./
> /
> /
> /Q1. Is there any option in Wien2k program to selected choice 1 for
> space group 227?/
> /
> /
> /Q2. Is there any other procedure to generate structure according to
> choice 1?/
> /
> /
> /How I can do this?/
> /
> /
> /Please help./
> /
> /
> /With regards,
> /
>
> /::::::::::.........::::::::::..........::::::::::..........::::::::::..........::::::::::/
> /.................. K. K. Suthar [Research Scholar] //................../
> /.................. Department of Physics //.............................../
> /.................. MLSU, Udaipur 313 001 //............................./
> /.................. Mob. No. - +918003180325 //......................./
> /::::::::::.........::::::::::..........::::::::::..........::::::::::..........::::::::::/
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671