<html>Dear users,<br />Is there any way to fix atomic positions while relaxing the unit-cell with cell_dofree?<br />I tried cell_dofree='z'<br />with<br />ATOMIC_POSITIONS (angstrom)<br />Atome1 X Y Z [some unfixed positions] <br />Atome2 X Y Z 0 0 0 [some fixed positions]<br /><br /><br />But the fixed atomic positions still move along 'z' even when their forces are multiplied by 0.<br />The code goes from angstrom to crystal coordinates:<br />the atomic positions are preserved in crystal coordinates but not in angstrom coordinates!<br />... meaning that the inter-atomic distance is not preserved.<br /><br />Regards,<br /><br />-------------------------------------------------------------------------------------------<br />Antoine Jay LAAS-CNRS<br /><a data-jsarwt="1" data-usg="AOvVaw2dma9pkaRKEmU1HxOZr2tk" data-ved="2ahUKEwjf2pi-4aL0AhUBxoUKHSP4AQ4QFnoECBMQAQ" href="https://www.laas.fr/public/fr/m3">ajay@laas.fr</a> 7, Avenue du Colonel Roche <br />(+33)5 61 33 79 56 BP 54200, 31031 Toulouse cedex 4 <br />Equipe<strong> M^3 M</strong>odélisation <strong>M</strong>ulti-niveaux des <strong>M</strong>atériaux <br />-------------------------------------------------------------------------------------------</html>