Open darjaved opened 3 months ago
Do you get any new ground states if you enumerate additional structures and test your cluster expansion (before Monte Carlo)?
I have enumerated only upto 222 supercell. For that this is what i am getting and 222 supercell has around 400 structures in my expansion. Any suggestions?
On Sat, 15 Jun 2024 at 4:19 AM, xivh @.***> wrote:
Do you get any new ground states if you enumerate additional structures and test your cluster expansion (before Monte Carlo)?
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You should try enumerating larger supercells and predicting their energy with the cluster expansion to see if they break your cluster expansion convex hull.
What if i do my MC with the existing CE? How much will it differ. Because i think i have to take the very large supercell to see if it breaks the convex hull ( there some inter metallics for this system with primitive cell having large number of atoms)
On Sat, 6 Jul 2024 at 12:13 AM, xivh @.***> wrote:
You should try enumerating larger supercells and predicting their energy with the cluster expansion to see if they break your cluster expansion convex hull.
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i have carried out the MC simulations at temperature of 5 K, i am getting the results.json file as:
What is that clex_hull_dist here? Can i get the idea of how is my CE?. Is it predicting new ground state structures?