unit cell is not primitive

Najmeh · Post by **Najmeh** » Mon Oct 08, 2018 3:14 pm

Hi Dear
I am trying to optimize the lattice parameters for Lu2SiO5.
The input file is attached.
The error is:
chkprimit : ERROR -
According to the symmetry finder, the unit cell is
NOT primitive. The multiplicity is 2 .
The use of non-primitive unit cells is allowed
only when the input variable chkprim is 0.
Action : either change your unit cell (rprim or angdeg),
or set chkprim to 0.

Best.
Najmeh

ebousquet · Post by **ebousquet** » Tue Oct 09, 2018 5:36 pm

Dear Najmeh,
It means that the definition of your cell does not correspond to the unit cell (it is a multiple of it). You can keep running with this cell by adding the input flag chkprim 0 as specified in the message or you have to find the real unit cell of this crystal (the FINDYM software of the ISOTROPY suite can do that for example).
Best wishes,
Eric

Najmeh · Post by **Najmeh** » Tue Oct 16, 2018 10:43 pm

Thanks for your answer. my problem is solved.

best regards,
Najmeh

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unit cell is not primitive [SOLVED]

unit cell is not primitive [SOLVED]

Re: unit cell is not primitive

Re: unit cell is not primitive