[Pw_forum] Symmetry in PWSCF 1.3.0 - were there any bugs?

Stefano de Gironcoli degironc at sissa.it
Fri Jan 23 08:44:25 CET 2004

Konstantin Kudin wrote:

> I am trying to run Y2O3 with 1.3.0, and the same
>input (coordinates and lattice vectors) produced 24
>sym operations with 1.2.0, but only 6 sym operations
>with 1.3.0. The unit cell has 80 atoms (Ia3 symmetry).

Does the code say something like "fractionary translation not allowed" 
at the beginning in the 1.3.0 version ?
Do the fft dimensions (nr1,nr2,nr3 etc.) differ from 1.2.0 to 1.3.0 ?
They should not but if they do this may cause some symmetry operations 
(involving fractionary translation) to be rejected in one case and 
accepted in the other one.

Stefano de Gironcoli

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