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space group change
Posted: Thu Dec 19, 2013 2:22 pm
by Mayura
I have crystal structure of organic compound with space group P21/n with 2 molecules in asymmetric unit and I have tried to do energy minimization by putting ISIF=3, ISYM=1 in INCAR file but output structure is coming with space group P1 and 8 molecules in asymmetric unit. What I should do to get new one in monoclinic system.
Re: space group change
Posted: Thu Sep 12, 2024 8:32 am
by support_vasp
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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VASP