[Pw_forum] I can't print my bands

[Eyvaz Isaev]

Dear Pieremanuele,

First of all, I would recommend you reading some textbooks on Solid State Physics, as you have to know some basics to do such kind calculations.
Quite recently I put a reply with a list of textbooks (only authors' name were mentioned) and reading (at least, one) of them is highly appreciated. 

If you can not understand what is a metal, semicondcutor (insulator), valence bands, conductivity bands, the Fermi level, band gap, density of states,  then you will never understand what you are doing. In fact, these special terms are keywords to solve your particular problem with the band gap. 

I think this way (reading textbooks) is much more fruitful and convinient for you rather than I will tell you how to do it "mechanically" (not quantum-). 

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Fri, 3/27/09, Pieremanuele Canepa <pc229 at kent.ac.uk> wrote:

> From: Pieremanuele Canepa <pc229 at kent.ac.uk>
> Subject: Re: [Pw_forum] I can't print my bands
> To: pw_forum at pwscf.org
> Date: Friday, March 27, 2009, 2:48 AM
> Dear all,
> nobody know how Can I figure out the band gap once I got
> the bands
> calculation with PWscf? Do I need to use the ruler or there
> is some
> particular feature allowing me to carry it out ?
> Many Thanks, Piero
> 
> On Mon, Mar 23, 2009 at 7:07 PM, Pieremanuele Canepa
> <pc229 at kent.ac.uk>wrote:
> 
> > Dear all,
> > I am attempting  to figure out how to print out a
> bands graph of my AFM
> > hematite.
> > Then I prepared the file band.in as explained in
> /Doc/INPUT_Band
> > and I attached it down here
> > &INPUTPP
> > prefix='band_BLYP',
> > outdir='/home/pc229/backup/
> >
> Counts/PWscf/Fe2O3_bulk/PWSCF/Fe2O3_bulk/opt_bulk_BLYP/',
> > filband='band_BLYP.out',
> > /
> >
> > if try to run it using bands.x  I will get in my
> output file the following
> > error:
> >  Program POST-PROC v.4.0.4  starts ...
> >      Today is 23Mar2009 at 18:56:50
> >
> >
> > 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      from bands : error #         1
> >      The bands code with constrained magnetization has
> not been tested
> >
> > 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >      stopping ...
> >
> > So, what I am suppose to do ?  How can I print my
> bands??
> > Thank you, Piero
> >
> > --
> > Pieremanuele Canepa
> > Room 230
> > School of Physical Sciences, Ingram Building,
> > University of Kent, Canterbury, Kent,
> > CT2 7NH
> > United Kingdom
> >
> --------------------------------------------------------
> >
> 
> 
> 
> -- 
> Pieremanuele Canepa
> Room 230
> School of Physical Sciences, Ingram Building,
> University of Kent, Canterbury, Kent,
> CT2 7NH
> United Kingdom
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