[Wien] Regarding space group (227) choice 1

K. K. Suthar kksuthar at live.com
Wed Jul 2 06:52:09 CEST 2014


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 .......................
::::::::::.........::::::::::..........::::::::::..........::::::::::..........::::::::::

 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140702/8d15b0dd/attachment.htm>


More information about the Wien mailing list