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

[Suza W]

Hello Andrea,

I agree with you. However, I guess, for a simple
tetragonal (ibrav=6) cell, it will not be very complicated.
I tried it with ibrav=0 as well. For ibrav=0 no such error as for ibrav=6,
but I got arbitrary numbers and inappropriate results, in accord with
expectation.

Thanks & regards,
Suza.



On Wed, Jan 7, 2015 at 2:24 PM, Andrea Dal Corso <dalcorso at sissa.it> wrote:

> 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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> --
> 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
>
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