[Pw_forum] ecut and K point convergence of suppercell

deepakrai at phy.iitb.ac.in deepakrai at phy.iitb.ac.in
Sat May 28 14:00:05 CEST 2016

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.

Deepak Kumar Rai

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