I am a beginner of ATAT. I got a structure file of bestsqs.out. I want to convert it to cif format or POSCAR in VASP code. I find the command "str2cif" that can do this. But str2cif failed. How to use it? Please give an example. Many thanks.
LiYF
I am a beginner of ATAT. I got a structure file of bestsqs.out. I want to convert it to cif format or POSCAR in VASP code. I find the command "str2cif" that can do this. But str2cif failed. How to use it? Please give an example. Many thanks.
LiYF