[Pw_forum] atom positions in terms of alat

[Peter Wang]

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



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