Dear all,
I am using ATAT to do a CE for a hcp binary alloy AB with O and Vac random distributed in the octahedral sites. Stable crystal lattices of A and B are hcp and bcc, respectively. There were 733 structures created by mmaps including more than 300 A-B-O ternary structures, and CV score of 6.9 meV was achieved. Then I used the following command line to do a MC simulation to get the gibbs free energy surface of the gs of pure A (G surface of hcp phase) at 10K: memc2 -gs=13 -keV -eq=3000 -n=3000 -er=30 -il -g2c -opss=mcsnapshot.out -o=mc.out
The scanned chemical potential (mu) ranges of each species are as follows (control.in file):
T B O A Vac
10 -10 -10 -10 0
10 10 -10 -10 0 10
10 -10 10 -10 0 10
10 -10 -10 10 0 10
Although the 10M-CM-^W10M-CM-^W10 grid was used to scan the mu space, I got so many points with the same composition and free energy. From my understanding, I should get many points with different compositions and free energies such that all of them can form into a G surface. I do not know where is going wrong with my case. If other input files needed, please let me know.
Any help would be much appreciated.
Many thanks,
Ning