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CASM impoort large poscar

Open wshao1995 opened this issue 1 year ago • 1 comments

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!

wshao1995 avatar Aug 21 '23 04:08 wshao1995

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.

xivh avatar Sep 05 '23 20:09 xivh