[Pw_forum] speed becomes very slow after some electronic or ionic relaxation cycles

mohnish pandey mohnish.iitk at gmail.com
Wed Dec 8 10:27:10 CET 2010

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?

Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
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