[Pw_forum] Na phonon issues

Miguel Martínez Canales wmbmacam at lg.ehu.es
Wed May 23 17:50:15 CEST 2007

Paolo Giannozzi escribió:
> it might be the usual problem of the loss of translational invariance
> at q=0, whose influence extends to small q as well; or it might be
> related to the rather nasty numerical behaviour of the PW91 functional.
> I would try the pw91 pseudopotential with lda (the pp file must be edited),
> then the lda pp with pw91 functional, just to see what happens...

Thank you very much for your suggestions, Paolo. Especially for the PW91 
Exc comment. I will try again with the hacked pseudopotentials and report 
the results. Even though I don't have good memories with exchanging pw91 
and lda Exc's inside a pseudopotential...

Good afternoon,


Miguel Martínez Canales
Dto. Física de la Materia Condensada
Facultad de Ciencia y Tecnología
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437

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