CASMcode
CASMcode copied to clipboard
CASM impoort large poscar
Dear Developers,
I used casm monte -s metropolis_grand_canonical.json --final-POSCAR 10 to get a POSCAR file. Now, I tried to use casm import -p POSCAR to import this structure, but it took a long time and still no success. How can i import it? I hope to get your guidance and help!
One thing you could try is to check if your POSCAR is primitive and then reduce it to the primitive cell with pymatgen or libcasm-mapping before importing. If the POSCAR is already primitive (e.g. you get spacegroup P1), then you might have to symmetrize it by hand if it is really large.