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?
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hipertrofia
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Using Selective Dynamics in Cartesian coordinates?
Last edited by hipertrofia on Fri May 04, 2012 6:24 pm, edited 1 time in total.
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admin
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Using Selective Dynamics in Cartesian coordinates?
This is the standard way of preparing POSCAR. You must do some mistake. Display your POSCAR!
Last edited by admin on Tue Jun 19, 2012 12:10 pm, edited 1 time in total.