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Hi everybody,
I' m triying to optimize my lattice parameters via cell volume. my system is hexagonal, but i don't know how to fixe my beta angle because when i change my parametrs with (c/a=cte) my structure modified from hexagonal to orhtorombic. please how can'i fixe my beta angle? any suggestion is welcome.


regards

If you choose an appropriate ISIF-tag, where the shape doesn't change, the angle should be fixed. Look at the manual to select one that suit your needs.

Cheers,
/Dan Fors