[Pw_forum] cannot bracket Ef
eyvaz_isaev at yahoo.com
Mon Aug 9 16:32:26 CEST 2010
Inspecting of your files have shown that,
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)
2. As you have a rather large system use only G-point (K_POINTS gamma) technique.
3. I would prefer mixing_mode='local-TF'
4. Use smaller mixing coefficient, say, 0.1.
5. Try without MIXING_NDIM (i.e. by default)
6. Try smaller upscale parameter (say, 20)
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.
Usually not converged structure during 100-200 iteration is a sign that something is wrong with your structure setup (suggesting that others are OK).
Prof. Eyvaz Isaev,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia,
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
--- On Mon, 8/9/10, Marcello Rosini <marcello.rosini at unimore.it> wrote:
> From: Marcello Rosini <marcello.rosini at unimore.it>
> Subject: [Pw_forum] cannot bracket Ef
> To: pw_forum at pwscf.org
> Date: Monday, August 9, 2010, 11:24 AM
> Dear all
> I got this error from a relax calculation
> from efermig : error #
> internal error, cannot braket Ef
> I am using a smearing, thus I do not have the problem of
> number of bands.
> The program makes a number of relaxations cycles and then
> I did not find anything useful from the older post in the
> Here find the input and the output
> Any suggestion?
> Dipartimento di Fisica, Università di
> Modena e Reggio Emilia
> and S3 National Research Centre of
> via campi 213/a - 41125 Modena - Italy
> tel: +39 059.205.5067
> email: marcello.rosini at unimore.it
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