How to convert POSCAR to str.out (w/o other files existed)

Alloy Theoretic Automated Toolkit (ATAT)
1

Hello.

Thanks for your time in advance.

I mean in the current folder, I only have a POSCAR file obtained from Materials Project. I wonder is it possible to convert a POSCAR file to str.out file, by ATAT command? Or I have to write a script by myself.

Thanks!

2

Selfreply.

I don’t think it works.

From str.out ==> POSCAR, it is possible with help of cellcvrt.

But from POSCAR ==> str.out, you need to decomposite Matrix, which means the output is not uniqle.

3

It can be done quite easily if you have VESTA.

You can take the POSCAR as input (which by default is cartesian) and export a new file in fractional (i.e. direct) coordinates. You can take this file and and reformat as str.out and it works fine (at least for me).

In this way, you can avoid having to perform the conversions by hand.

4

Wow, thank you so much! Let me have a try.