[Pw_forum] [Reg] Supercell relaxation is stopping without giving any error for larger super-cell on cluster.

Md Mahabul Islam mhblslm59 at gmail.com
Thu Aug 4 15:00:19 CEST 2016


Greetings Pwscf users & developers,
I am doing relax calculation for 3x3x3 its giving some output without any
error.But while doing relaxation for 4x4x4 its stopping without giving any
error in iteration one.
What might be the possible reason?? Am I missing something? Should I change
any default parameter??Is there any limitation on the size or number of the
atoms of the supercell for Q.Espresso??
Thanks in advance,
MMI,
IIT Madras,
Chennai,India
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