[Pw_forum] phonon calculation of h2 molecule

[Eyvaz Isaev]

Dear Paolo,

I tested this job  before on my PC
(Opteron/SuSe9.2/IFC8.1) using HUSPBE.RRKJ3
pseudopotential and PWSCF v.2.1.5 and met no problem 
with epsil=.true. or .false. options.  
Sure, for H2 there is no reason using epsil=.true.
Even used with epsil=.true. the code results in almost
zero charges.

Bests,
Eyvaz.

--- Paolo Giannozzi <giannozz at nest.sns.it> wrote:

> 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
> Scuola Normale Superiore    Phone:   +39/050-509876,
> Fax:-563513 
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
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