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 ----------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090326/f2a64fb7/attachment.htm
