Dear QE users,
I am trying to simulate supercell of ZnO zincblende
structure with 56 atoms. I have checked the structure with Xcrysden and it
is right. But the problem is after performing some electronic cycle the
speed becomes very slow and the calculations are stuck. When I reduce the
"ecut" value it performs some ionic relaxation step but the same problem
come after some ionic relaxation steps. Can anybody please help whats wrong
with the calculation?
--
Regards,
MOHNISH,
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Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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