[Pw_forum] question about the warning of symmetry operation not allowed

Paolo Giannozzi giannozz at nest.sns.it
Fri Mar 4 10:49:24 CET 2005

On Friday 04 March 2005 08:08, Eyvaz Isaev wrote:

> By default  ecutrho=4*ecutwfc, but you have to use
> more higher ecutrho (say, 10-12 times larger than
> ecutwfc), because you used ultrasoft pseudopotential.

very often you have to, but sometimes it is not needed to set 
ecutrho>4*ecutwfc for ultrasoft PP. Maybe with Ge it is not 
actually needed (using ultrasoft PP with Ge is hardly justified
anyway, unless you need 3d states in the valence, I think)


Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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