Another way to do the cluster expansion?

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Prof. Axel van de Walle,

Can I use the touch ready (or genstr) to generate a few structures (like 40-50) and then manually calculate the energies of these structures with desired parameters by using VASP, and then cat the energy of each structure to the "energy" file, finally carry out the cluster expansion by typing maps -d & ? In this circumstance, will the maps automatically read the energies of these structure and get the ECIs?
Or is there any way that I can accelerate the calculation speed?

Since I cannot set the paralleled version of ATAT code by configuring the .machines.rc at my root, and the single nodes for pollmach runstruct_vasp is quite slow to generate the structures and calculate the energies.

Wish you could answer this question.

Thanks!

2

What you are suggesting would work but would not be very efficient because maps would not benefit from the knowledge of some energies to better predict structures to calculate.
At least you should calculate, say 10, then run maps -d and touch ready 10 times again, run them etc.

But I am surprised that it is not possible to set up parallel ab initio calculations. (maps does not need to run in parallel)