Dear users, Is there any way to fix atomic positions while relaxing the unit-cell with cell_dofree? I tried cell_dofree='z' with ATOMIC_POSITIONS (angstrom) Atome1 X Y Z [some unfixed positions] Atome2 X Y Z 0 0 0 [some fixed positions]
But the fixed atomic positions still move along 'z' even when their forces are multiplied by 0. The code goes from angstrom to crystal coordinates: the atomic positions are preserved in crystal coordinates but not in angstrom coordinates! ... meaning that the inter-atomic distance is not preserved. Regards, ------------------------------------------------------------------------------------------- Antoine Jay LAAS-CNRS [email protected] 7, Avenue du Colonel Roche (+33)5 61 33 79 56 BP 54200, 31031 Toulouse cedex 4 Equipe M^3 Modélisation Multi-niveaux des Matériaux -------------------------------------------------------------------------------------------
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