I am not sure I understand your question clearly. In relax calculation, lattice is not changed and positions of atoms also change unless you explicitly make them fixed.
Yun-Peng From: Payam Norouzzadeh Sent: Thursday, January 12, 2012 11:48 PM To: pw_forum at pwscf.org Subject: [Pw_forum] atom positions in terms of alat Dear Q.E users I have a simple question: atom coordinates in terms of alat and after relaxation should be the same for different lattice constants. Regardless of the lattice constant the atom position for atom number 1 in a system should not change. For example, for lattice constants 10 or 12 angstroms it should be 0. 0.5 0.25.It must be scaled.Is that correct? Best regards,Nima Pirouzmand -------------------------------------------------------------------------------- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120112/1584407e/attachment.htm
