[Q-e-developers] too many iterations in bisection

Debabrata Pramanik debabrata at physics.iisc.ernet.in
Wed Oct 15 16:22:54 CEST 2014


Dear All,
I have run a finite size calculation for a 680 C atoms system using Quantum
Espresso version 4.2.1. The SCF and NSCF, both the step run properly. But
at the nscf step I got the following warning ....

Warning: too many iterations in bisection
 ef =  -1.715355 sumk = ********** electrons

After this warning, it prints the eigenvalues and fermi energies. When I
calculated dos using dos.x, its running but all dos values are coming out
to be zero.
I am not sure either is it due to the warning in the nscf or not.
Any suggestions are well appreciated.

with thanks and regards,
Debabrata
-- 

............................................................................
Debabrata Pramanik,
Research Scholar,
Centre for Condensed Matter Theory,
Department of Physics,
Indian Institute of Science,
Bangalore-560012, India.
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