[Wien] Warning in LAPW2

[Roberto Iglesias]

Hello all!

Can anybody tell me what this means?

WARNING: EF not accurate, new emin,emax,NE-min,NE-max

appearing in lapw2 after several "normal" iterations? In fact, it comes with some numbers, as

  0.683338142775920        237.999715434336        238.001716725063
  lapw2 -up   (04:30:00)  WARNING: EF not accurate, new emin,emax,NE-min,NE-max  0.683338132929384

I'm doing a structural relaxation, trying to converge all three charge, energy and forces. The problem seems 
to be the energy which is oscillating in the latest scf cycles. Should I stop the calculation and change 
emin,emax,NE-min and NE-max as the message says? Starting from scratch or not?

Any help would be greatly appreciated.

Roberto


-- 
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Roberto Iglesias
High Temperature Materials Project
Laboratory for Materials Behaviour
Nuclear Energy and Safety Department
OHLD/013
PAUL SCHERRER INSTITUT
CH-5232 Villigen PSI
phone: +41 (0)56 310 54 81
fax:   +41 (0)56 310 35 65
e-mail: roberto.iglesias at psi.ch
Internet: www.psi.ch
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