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 <[email protected]> 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 < > [email protected]> > > 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 > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > [email protected] > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Andrea Dal Corso Tel. 0039-040-3787428 > SISSA, Via Bonomea 265 Fax. 0039-040-3787249 > I-34136 Trieste (Italy) e-mail: [email protected] > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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