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Using Selective Dynamics in Cartesian coordinates?

Posted: Fri May 04, 2012 6:24 pm
by hipertrofia
Hi,

I am doing some relaxations and need to fix some of the coordinates in the unit cell. I would like to fix the Cartesian coordinates instead of the coordinates along the lattice vectors, but this does not happen even if I specify "Cartesian" in the POSCAR, instead of "Direct".

Is there a way of fixing the Cartesian coordinates of some atoms during the relaxation?

Using Selective Dynamics in Cartesian coordinates?

Posted: Tue Jun 19, 2012 12:10 pm
by admin
This is the standard way of preparing POSCAR. You must do some mistake. Display your POSCAR!