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 ? I only have conventional unit cell coordinates and 3 cell parameters for a Pnma (62) crystal. 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121031/ffbd5deb/attachment.html
