Relaxed structures (CONTCAR) to fit to cluster expansion instead of unrelaxed (POSCAR) structure

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Axel,

I am using 3.48. version of ATAT

Is there any way to fit relaxed structures (CONTCAR) to cluster expansion (CE) model to include e structural relaxation effects in to the CE model?

  • I have seen a constituent strain energy formalism can help me but when I tried to do this using mmaps -d -ks=cs &, its results unable to find plug-in ‘cs’ How can I plug-in to make it functional?

Thank you for your time

With best regards
Edu

2

Hi,

When using MAPS for cluster expansion in ATAT, we need to run runstruct_vasp for each structure to incorporate the relaxed atomic configurations, thereby accounting for local strain effects in the modeling.

It seems that you need to use “-ks=es_cs” instead of “-ks=cs” based on the manual. I haven’t tried this feature yet.

Best,
Siya