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prisms-center / CASMcode

First-principles statistical mechanical software for the study of multi-component crystalline solids
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Regarding the prim.niggli.json #356

Open darjaved opened 9 months ago

darjaved commented 9 months ago

I have done my calculation on my own server with the enumeration part done my Pymatgen. When i use the prim file for initializing the casm project it gives me the prim.niggli.json file, should i use this suggested file as my prim structurem now. Any suggestions? why i actually visualized the suggested prim the distance between the atoms is lesser than what i have actually. so, can i start the project by force by using my own prim?

xivh commented 8 months ago

I don't think it will matter which one you use. If you think that there is something wrong with the atom distances, you can try importing unrelaxed structures into a test project to see what the mapping scores are (inside reports folder). They should be 0 if the unrelaxed structure matches your prim.

darjaved commented 8 months ago

Is matching enough? having a wrong atomic distance as in the suggested prim file can lead to wrong CE fit.

xivh commented 8 months ago

If the import has 0 score then the distances should match. Can you upload your niggli prim and your expected prim? Is it just in a rotated or translated supercell?