<div class="MsoNormal">Hi,<br> 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:</div> <div class="MsoNormal">ESTEP=(EMAX-EMIN)</div> <div class="MsoNormal">And Emax is found by this step:<span style=""> </span><o:p></o:p></div> <div class="MsoNormal">EMAX =EMIN+ESTEP<span style=""> </span><o:p></o:p></div> <div class="MsoNormal">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.</div> <br><br><b><i>Roberto Iglesias <roberto.iglesias@psi.ch></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Hello all!<br><br>Can anybody tell me what this means?<br><br>WARNING: EF not accurate, new emin,emax,NE-min,NE-max<br><br>appearing in lapw2 after several "normal" iterations? In fact, it comes with some numbers, as<br><br> 0.683338142775920 237.999715434336 238.001716725063<br> lapw2 -up (04:30:00) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.683338132929384<br><br>I'm doing a structural relaxation, trying to converge all three charge, energy and forces. The problem seems <br>to be the energy which is oscillating
in the latest scf cycles. Should I stop the calculation and change <br>emin,emax,NE-min and NE-max as the message says? Starting from scratch or not?<br><br>Any help would be greatly appreciated.<br><br>Roberto<br><br><br>-- <br>------------------------------------------<br>Roberto Iglesias<br>High Temperature Materials Project<br>Laboratory for Materials Behaviour<br>Nuclear Energy and Safety Department<br>OHLD/013<br>PAUL SCHERRER INSTITUT<br>CH-5232 Villigen PSI<br>phone: +41 (0)56 310 54 81<br>fax: +41 (0)56 310 35 65<br>e-mail: roberto.iglesias@psi.ch<br>Internet: www.psi.ch<br>-----------------------------------------<br><br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of
Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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