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
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lalitha
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lattice constant
Last edited by lalitha on Wed May 29, 2013 6:23 am, edited 1 time in total.
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nulakani
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lattice constant
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
I think plz take the optimized geometry and run a single point calculation for the convergence test
Last edited by nulakani on Thu May 30, 2013 3:27 pm, edited 1 time in total.