[Pw_forum] cannot bracket Ef error
yuwen_66 at yahoo.com
Tue Dec 12 10:07:34 CET 2006
Dear PW users,
I have been doing a calculation on an
antiferromagnetic system. The SCF job goes well. But I
kept getting the following error message when I tried
to do a band structure job:
from efermig: error # 1
internal error, cannot bracket Ef.
Note: I also got the "one eigenvalue not converged"
warning many times before the final error for fermi
energy locating if I use david diagonalization but
conjugate gradient method suppress it.
I have browsed this forum and found little information
about this. I tried to change kpoint grid and mixing
schem but it doesn't work. Prof. Paolo said there are
some alternatives to the smearing technique. Do you
mean "tetrahedra" or something elese. I think
"tetrahedra" works only for dos calculation.
Could anybody help me with this problem?
The following is a link to my input file:
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