Dear all, I have checked the ecut and K point convergence of my primitive cell, Using this primitive cell I have made a supper cell. My supper cell contain 50 atoms and now I want to doped foreign atom in my supper cell. I have also obtained the relax coordinate of doped supper cell.
MY QUESTION IS :- Every time when I doped a foreign atom to my supper cell, I have to check ecut and K point convergence or not ? I am asking this question because convergence checking for supper cell containing 50 atom take very long time. Regards ---------- Deepak Kumar Rai IIT BOMBAY PHYSICS DEPARTMENT INDIA _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
