[Pw_forum] too many bands are not converged
Chad Junkermeier
junkermeier at bloch.nrl.navy.mil
Tue Mar 23 16:37:17 CET 2010
Hello Pw_forum,
I was working on a model system using a 2x2 supercell, everything
worked fine. I switched a 4x4 system and I repeatedly get the
following error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%
from c_bands : error # 1
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%
The only changes I made to the input file were nat, ATOMIC_POSITIONS,
and K_POINTS. The changes to nat and ATOMIC_POSITIONS, are obvious
due to the increase in cell size. In moving to the larger supercell I
went from
K_POINTS automatic
4 4 1 0 0 0
to
K_POINTS automatic
2 2 1 0 0 0
What is the general cause of the error? Is there a change to the
input that normally solves this problem?
Chad Junkermeier, Ph.D.
NRC Post-Doctoral Fellow
Naval Research Laboratory
4555 Overlook Ave, S.W.
Washington DC 20375
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