Sqs2tbd-liquid phase

Alloy Theoretic Automated Toolkit (ATAT)
1

Hello Professor Axel van de:

Recently I was learning how to use the sqs2tbd. I am wondering whether it can be used to study Oxygen related systems ?

I do not find any wrap file for MD runs, so I think users should set the INCAR manually for VASP-MD runs to obtain the enthalpy for liuqid phase?

Cheers
Haijin

2

Handling O-containing compounds is high on my to do list. In a few months it should be implemented.
Currently, you are right, you are a bit on your own on how to run the MD for the liquid phase. But we are working on this. Again, in a few months, it should be better handled.