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geometry file

Posted: Sun Jan 11, 2009 2:43 pm
by nandreu7
Dear vasp users,
I check a file which contains the geometry of the system after calculation (distance between atoms, angles...). I think this informations are not contained in the CONTCAR file which is similar to the POSCAR file.
Thank you for your answers,

geometry file

Posted: Mon Jan 12, 2009 7:54 am
by physicalattraction
The CONTCAR file gives you the coordinates of the positions of the ions. From that, you can calculate distances and angles for yourself.