[Pw_forum] Rigid-Body approximation with PWscf

[Paolo Giannozzi]

On Tuesday 20 June 2006 16:11, Sigifredo Sanchez-Carrera wrote:

> I am trying to set a lattice dynamics calculation of molecular
> organic crystals, within the rigid-body approximation in which
> the molecules are constrained to maintain their equilibrium 
> intramolecular bond lengths and bond angles.

if you plan to calculate intermolecular modes in molecular
crystals using DFT, my advice is to change plan: you won't get
anything sensible

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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