<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Marcelo,<br><br>Inspecting of your files have shown that, <br><br>1. You used too low cutoff energy for norm-conserving pseudos. 15Ry is really very small, you should use around 60Ry for these pseudos, but you can check, if you like (via total energy, of course)<br>2. As you have a rather large system use only G-point (K_POINTS gamma) technique.<br>3. I would prefer mixing_mode='local-TF'<br>4. Use smaller mixing coefficient, say, 0.1.<br>5. Try without MIXING_NDIM (i.e. by default)<br>6. Try smaller upscale parameter (say, 20)<br> <br>It seems there is a nasty with your structure at the last iteration. The error might be due to one of that above mentioned. But it might be a structure change that requires more bands you expect. Using smearing only and nband by default sometime fails. <br> Usually
not converged structure during 100-200 iteration is a sign that something is wrong with your structure setup (suggesting that others are OK). <br><br>Bests,<br>Eyvaz.<br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<br><br><br>--- On Mon, 8/9/10, Marcello Rosini <marcello.rosini@unimore.it> wrote:<br><br>> From: Marcello Rosini <marcello.rosini@unimore.it><br>> Subject: [Pw_forum] cannot bracket Ef<br>> To: pw_forum@pwscf.org<br>> Date: Monday, August 9, 2010, 11:24 AM<br>> Dear all<br>> I got this error from a relax calculation<br>> <br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>> from efermig : error # <br>>
1<br>> internal error, cannot braket Ef<br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%<br>> <br>> I am using a smearing, thus I do not have the problem of<br>> unsufficient <br>> number of bands.<br>> The program makes a number of relaxations cycles and then<br>> stops.<br>> I did not find anything useful from the older post in the<br>> forum.<br>> <br>> Here find the input and the output<br>> http://cdm.unimo.it/home/fisica/rosini.marcello/pwerror.tgz<br>> <br>> Any suggestion?<br>> thanks<br>> Marcello<br>> <br>> -- <br>> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>> Dipartimento di Fisica, Università di<br>> Modena e Reggio Emilia<br>> and S3 National Research Centre of<br>> CNR-INFM<br>> via campi 213/a - 41125 Modena - Italy<br>>
tel: +39 059.205.5067<br>> email: marcello.rosini@unimore.it<br>> <br>> www.nanomodelling.unimore.it<br>> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://www.democritos.it/mailman/listinfo/pw_forum<br>> </td></tr></table><br>