I suspect that if you look carefully your P4/mmm cells are (a+b)/2,
(a-b)/2, c wrt to the Fm-3m cell. The parameters are then 1/sqrt(2),
1/sqrt(2), 1; nothing to worry about. Use a visualization program.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think
What about comparing the distances in the case.outputnn files.
On 2/25/20 11:38 AM, Abhijeet Jaysingrao Kale (P18PH001) wrote:
Dear Prof. Blaha,
Thanks for the reply. I still have some doubts. I have Ba2ZnWO6 and
Ba2CdWO6 systems and both have Fm-3m space group. I want to replace Zn
by Cd in
Dear Prof. Blaha,
Thanks for the reply. I still have some doubts. I have Ba2ZnWO6 and
Ba2CdWO6 systems and both have Fm-3m space group. I want to replace Zn by
Cd in 25%, 50 % and 75% manner. So, total I will have five systems:-
(1) Ba2ZnWO6
(2) Ba2Zn0.25Cd0.75WO6
(3) Ba2Zn0.50Cd0.50WO6
(4) Ba2Zn0
It is clear that when you change the composition, the space group will
change. Your results look plausble.
However: Please not that you are NOT simulationg a "doped" material but
an ordered compound with some particular chemical formulae. Such an
ordered arrangement is usually not observed in
Dear WIEN2k Users,
I am Abhijeet from IIT Jodhpur, India, using the WIEN2k_17.1 version.
Currently, I am studying A2BB'X6 material. For the same, it is required to
generate a 2*2*2 supercell. I want to substitute the B atom in A2BB'X6 by
C. The desired doping percentage are 25% C, 50%C and 75%C.
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