[Thermo_pw-forum] thermo_pw

[Andrea Dal Corso]

On Tue, 2015-02-24 at 09:34 +0100, Suza W wrote:
> Hi Andrea,
> 
> Thank you for your kind reply.
> 
> >  Presently no. There is no way neither to impose a finite pressure nor
> >  to do the calculation with a finite stress.
> 
> Is this true also for Example 13 ?
> 
> I mean, one can not even compute Elastic constants for a compressed
> structure ?

You can put in the input of pw a structure that has a finite pressure
and the code will compute the slopes of the stress strain curves for
that structure. 

Andrea

> 
> Suza.
> 
> 
> On Sat, Feb 7, 2015 at 1:32 PM, Andrea Dal Corso <dalcorso at sissa.it> wrote:
> 
> >
> > Presently no. There is no way neither to impose a finite pressure nor to
> > do the calculation with a finite stress.
> >
> > Andrea
> >
> >
> >
> > Quoting Suza W <suza.rri at gmail.com>:
> >
> >  Hi Andrea,
> >>
> >> Thank you very much for your kind reply.
> >> I see that Example 9, can compute  average Gruneisen
> >> parameters for an equilibrium geometry. Using thermo_pw code,
> >> is it possible to compute the same for a structure expanded (under
> >> stressed) uniformly
> >> (tri-axially keeping the same cubic symmetry) or biaxially ?
> >>
> >> Suza
> >>
> >

-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it