Celldm should be in Bohr, that's what I have been using and it works. Hope it helps!
On Oct 25, 2012, at 1:54 PM, David Furman wrote: Dear Espresso fans, I would like to make a series of calculations in different lattice parameter values. If I understand correctly, the atomic positions should be in units of the lattice parameter "a" (default) in order for them to stay the same for every lattice parameter. So, I assume each Cartesian coordinate in Ang should be a fraction of lattice parameter: X/a But, does the lattice parameter should be in bohr (like in celldm(1)) or in Ang as well ? Thank you _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121025/ba35bc75/attachment.html
