Page 1 of 1

lattice constant

Posted: Wed May 29, 2013 6:23 am
by lalitha
Sir,

On doing K-point and Cutoff energy convergence for hexagonal system, lattice constant not changed anymore. It remains same in all calculations. Is this correct? Or, i have done any mistakes.

I use ISIF=2 in INCAR file.

lattice constant

Posted: Thu May 30, 2013 3:27 pm
by nulakani
ISIF=2 tag performs only geometric relaxation but not cell relaxation.
I think plz take the optimized geometry and run a single point calculation for the convergence test