On Wed, Oct 31, 2012 at 3:56 AM, David Furman <sirok4 at gmail.com> wrote: > > Dear users, > > > > I was reading the tutorial "From Wyckoff to Quantum Espresso" (can be found > in google) to make sure how to correctly > > write crystal input data. All examples seem to be using the primitive unit > cell atomic positions (rather than the conventional unit cell). Is this > actually so? > > > > My question is how can I know the primitive unit cell atomic positions ?
see the International Tables for Crystallography, vol 1 or vol 2. > > I only have conventional unit cell coordinates and 3 cell parameters for a > Pnma (62) crystal. In this case your conventional cell is primitive unit cell as Pnma is space gp. > > Also, if I use the primitive unit cell coordinates, what value should I put > to celldm(1)-celldm(3) ? is it the original conventional cell one ? > > > > Many thanks, > > David Furman > Regards, SKumar IITD > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
