Dear Prof. Axel,
I have trained a CE model with primitive BCC cell (lat.in) as given below for A-B-Vac system.
3.150000 0.000000 0.000000
0.000000 3.150000 0.000000
0.000000 0.000000 3.150000
0.500000 -0.500000 -0.500000
0.500000 0.500000 0.500000
-0.500000 -0.500000 0.500000
0.500000 -0.500000 0.500000 A,B,Vac
Then using ECIs derived from CE model, I performed MC simulations using memc2 code.
However, I have used conventional BCC cell as a lat.in (given below) file rather than primitive BCC cell and a 30x30x30 initial structure (A-2%B-0.1%Vac.ou) for MC simulations to have a perfect cubic structure using the following command.
memc2 -is=A-2%B-0.1%Vac.out -k=8.617e-5 -eq=3000 -n=3000 -o=mc.out -opss=mc_str_000.out -g2c
3.150 3.150 3.150 90 90 90
1 0 0
0 1 0
0 0 1
0 0 0 A,B,Vac
0.5 0.5 0.5 A,B,Vac
The obtained enthalpy of mixing values using primitive cell as a lat.in file are comparable with the ones in CE model but when I use conventional cell as a lat.in file enthalpy of mixing values are quite large and negative?
But I want show the evolution of vacancies in large perfect cubic cell and map their enthalpy of mixing values. Could you please provide your suggestions/comments to deal with this situation?
Thank you for your time
With best regards
Yedu