parameter control how much str energy to fit

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi all,

Is their any parameter that can control maps to predict/fit energies more than specified number? In my case, maps can fit hundred strs’ energy unless I have calculate hundred strs. I want to review fited energies at limited DFT calculation (like 30 calculated strs showing 3000 fited energies). Could it be possible?

Thanks,
Weiwei

2

You can exclude a structure from the fit with

touch structure_number/error

To undo:

rm structure_number/error

The -gs=structure_volume option of maps allows to force maps to generate all structures up to some volume.