[Pw_forum] change of crystal symmetry during vc-relax calculations with pressure
paolo.giannozzi at uniud.it
Fri Jun 14 10:43:36 CEST 2013
On Fri, 2013-06-14 at 07:18 +0000, saqib javed wrote:
> Can vc-relaxation at a given pressure with bfgs method allows for
> change of crystal symmetry ??
no, but only the symmetry as found by the code is conserved;
"accidental" symmetries, e.g. lattice vectors a and b having
equal length but no symmetry operation sending a into b, may
be easily lost due to numerical noise.
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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