[Pw_forum] cannot bracket Ef error

[W. YU]

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:

http://www.geocities.com/yuwen_66/run_li2cuo2_band.htm

Best regards,

Wen YU

 


 
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