[Wien] Warning in LAPW2

[Saeid Jalali]

    Hi,
  The Fermi energy is calculated by  integration of the total density of states. The Emin and Emax  are founded with the assumption of being ordered band energies with respect to  symmetry. An energy step is defined as follows:
      ESTEP=(EMAX-EMIN)
      And Emax is found by this step:     
      EMAX =EMIN+ESTEP                                                 
      If energy step is less than 1.d-8, then one does not expect  to find an accurate value for the final Emax. In this case a value of (Emin+Emax)/2  is estimated for the  Fermi energy. Thus Emin and Emax must be changed to be  defined a new more appropriate energy step to reach more accurate Fermi energy  which would be equal to Emin or Emax depending on a defended maximum tolerance.
    

Roberto Iglesias <roberto.iglesias at psi.ch> wrote:  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


-- 
------------------------------------------
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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Sincerely yours,
S. Jalali.
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
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