How can I use sqs2tdb with manual lattice parameters?

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Prof. Van de Walle,

Thank you for your developing of sqs2tdb.

I have a question as in subject :slight_smile:

Sometimes automatic lattice calculation by atom size is not perfectly matching with ICSD, and energy is going wrong for same reason.

Could you please let me know the way that I can use my manually selected lattice parameter for sqs2tdb?

Thank you.

Best Regards,

2

You can always instruct VASP to not relax the cell (specify ISIF=2 in the vasp.wrap file) and edit the str.out files to set your own lattice param.
But I should warn you that it is unlikely that forcing the lattice parameter will systematically improve formation energies. It is rarely ever done.
Forcing the lattice parameter does improve agreement for phonon properties and elastic constants, however.