On Mon, 2017-03-27 at 13:07 +0200, Lorenzo Paulatto wrote: > > P.S. If you want to have the atoms moving, you > can modify PHonon/PH/write_eigenvectors.f90, around line 230 you > change: > > write (iout,'(a6,1x,6f10.5)') atm(ityp(na)), & > a0*BOHR_RADIUS_ANGS*tau(1,na), & > a0*BOHR_RADIUS_ANGS*tau(2,na), & > a0*BOHR_RADIUS_ANGS*tau(3,na), & > (DBLE(z((na-1)*3+ipol,i))/znorm,ipol=1,3) > > to > > write (iout,'(a6,1x,6f10.5)') atm(ityp(na)), & > a0*BOHR_RADIUS_ANGS*tau(:,na) & > + factor*DBLE(z((na-1)*3+1:3,i))/znorm
In this case it would be more useful to, say, triple this write- statement in such a way that for each vibration three images are printed with the "factor" being: -factor, 0.0, +factor. Best regards, Tone -- J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax: +386-1-251-9385) _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
