Hello everyone,
I got the error when I tried to generate SQS structure of Co-doped Ag2S system. The unitcell of Ag2S includes 12 atoms (8 Ag and 4 S) with a monoclinic phase. Now I want to replace 2 Ag atoms by 2 Co, randomly. -> Ag6Co2S4.
In rndstr.in
1 1 1 90 124.5369 90
4.1837906126625510 0.0000000000000000 0.0195524170958123
0.0000000000000000 6.9622533301403058 0.0000000000000000
-5.4342891319584234 0.0000000000000000 7.8168507265841969
0.9994522179189715 0.9998432464813263 0.2516562928886401 Ag=.75,Cr=.25
0.0005476280810299 0.0001567635186746 0.7483436861113617 Ag=.75,Cr=.25
0.0005477410810286 0.4998432364813254 0.2483436811113648 Ag=.75,Cr=.25
0.9994522289189689 0.5001567635186746 0.7516562208886342 Ag=.75,Cr=.25
0.7403914961354587 0.2503551736290319 0.4353043272305825 Ag=.75,Cr=.25
0.2596084388645394 0.7496447923709653 0.5646955897694141 Ag=.75,Cr=.25
0.2596084368645464 0.7503551736290319 0.0646956157694163 Ag=.75,Cr=.25
0.7403914751354606 0.2496448263709681 0.9353043162305852 Ag=.75,Cr=.25
0.5151289250517337 0.2497560593848505 0.1291786017763954 S
0.4848709409482694 0.7502439236151446 0.8708213922236041 S
0.4848709939482703 0.7497561103848511 0.3708213412236034 S
0.5151289400517314 0.2502439406151495 0.6291785757764004 S
Next, I used the command:
corrdump -l=rndstr.in -ro -noe -nop -clus -2=1.1
Because I want to keep the shape of the cell so I created sqscell.out like this:
sqscell.out
1
4.1837906126625510 0.0000000000000000 0.0195524170958123
0.0000000000000000 6.9622533301403058 0.0000000000000000
-5.4342891319584234 0.0000000000000000 7.8168507265841969
After that, I used the command below to keep the shape and generate a random structure:
mcsqs -rc
Unfortunately, I got this error:
"Impossible to match point correlations due to incompatible supercell size."
When I tried to change the percent of all Ag/Co atoms to Ag=0.5,Co=0.5 => It work (Now I have 4 Ag-4Co-4S in 1 cell!! and it’s not the structure as I expected.
So I don’t know exactly how can I choose the different doping concentrations like Ag=0.75,Co=0.25?
Do I make some mistakes in any part? I’m really stuck with this.
Please help me with your experience, Thank you very much!!!