[Pw_forum] help: the phonon calculation
giannozz at nest.sns.it
Tue Aug 29 12:26:05 CEST 2006
On Monday 28 August 2006 04:23, hailin yu wrote:
> 2). For f-electronic materials (such as Pt), for their lattice dynamics
> properties, it is reasonable to calculate using PWSCF ?
it is, as long as they are correctly described by DFT, and that they
do not need a disproportionate large cutoff; i.e., often it is not.
Paolo Giannozzi Phone: +39/050-509876
DEMOCRITOS and SNS Fax: +39/050-563513
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