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

[Paolo Giannozzi]

On Friday 23 January 2004 19:58, Konstantin Kudin wrote:

>  Perhaps there could be an input parameter that would
> let people use this ignored symmetry with a large
> warning printed? Something like "use at your own risk"

there are already so many input parameters...it's a one-line
change (in PW/sgam_at.f90, comment the line where 
fractional_translations is set to .false.)

> ... Or do such cases fail in 100% of situations?

no, they fail depending on the phase of the moon. Maybe
somebody will come out with a better solution. The problem
is rather trivial: if there are symmetries with "true" fractional 
translations, in addition to "fake" fractional transations due 
to the supercell geometry, choose those translations in 
such a way that the symmetry operations form a group.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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