[Thermo_pw-forum] thermo_pw_CVS

[Andrea Dal Corso]

On Thu, 2015-12-17 at 14:06 +0100, Suza W wrote:
> Hi Andrea,
> 
> Many thanks for the good news !
> 
> I have two questions :
> 
> (1) At zero pressure, for a non-cubic (tetragonal) case,  I put --
> what='mur_lc_t'  and still obtain    this error :
> 
> task #         7
>      from thermo_summary : error #         1
>      Thermal expansion not available

Either you are using an old version, or ibrav=0. Thermo_pw poorly
supports the option ibrav=0. You should use ibrav=6 or 7 for tetragonal.

> 
>      Could you please provide me a sample of your hexagonal input files for
> a testing purpose ?
> 
> (2) For a finite pressure, what is the required name-tag ?  Is it as
> what='scf_lc_t'  ?
>      I mean, how to impose a finite pressure for the Gruneisen dispersion ?
> 
Pressure calculations are still very experimental. Please do not use
them yet.

Andrea

>  Yours sincerely,
>   Suza W.
> 
> 
> 
> On Wed, Dec 16, 2015 at 9:52 AM, Andrea Dal Corso <dalcorso at sissa.it> wrote:
> 
> > In principle at zero pressure it works, but I have tried only the
> > hexagonal case. At finite pressure it is implemented, but there might be
> > still some issues to fix.
> >
> > Andrea
> >

-- 
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