[Pw_forum] Thermo for ibrav=6 (tetragonal cell)

[Andrea Dal Corso]

If something is not implemented it cannot work. This is a present
limitation of the thermo_pw code. All the software needed to deal with
anharmonic properties of anisotropic systems has not been written yet.
It will require a substantial amount of work, so do not expect it soon.

Andrea



On Wed, 2015-01-07 at 13:33 +0100, Suza W wrote:
> Dear Prof. Giannozzi,
> 
> grep noncubic -B1 thermo_readin.f90
> 
> 
> gives :
> 
> IF (ibrav > 3 .AND. what=='mur_lc_t') CALL errore('thermo_pw','option not &
>               & available for noncubic systems',1)
> 
> Thanks and regards,
> Suza.
> 
> 
> On Wed, Jan 7, 2015 at 12:12 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
> wrote:
> 
> > On Wed, 2014-12-24 at 15:07 +0100, Suza W wrote:
> >
> > >      Error in routine thermo_pw (1):
> > >      option not  available for noncubic systems
> >
> > $ grep  thermo_pw */*.f90 */*/*.f90
> >
> > nothing found
> >
> > --
> >  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> >  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >  Phone +39-0432-558216, fax +39-0432-558222
> >
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> >
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-- 
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