[Pw_forum] phonon calculation of h2 molecule

[Paolo Giannozzi]

On Tuesday 23 August 2005 06:40, Chaohao Hu wrote:

> I can now calculate the zero point energy of hydrogen molecule.
> In my phonon input file, I must modify the value of epsil from
> '.true.' to '.false.'. Why? 

are you using pseudopotentials with the local part only for H?
This is a special case that has been fixed and broken several
times. Maybe it is broken again in the calculation of dielectric
properties. For the H2 molecule you do not need effective 
charges anyway.

Paolo

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