Dear Lars, Thanks very much for your help. Elie Date: Tue, 2 Aug 2011 22:35:16 +0200 From: [email protected] To: pw_forum at pwscf.org Subject: Re: [Pw_forum] electronic DOS for a GB system of 60 atoms
Dear Elie, it looks like you have way too few k-points for your nscf calculation. For a well converged DOS it isnecessary to have sufficient dense k-grid. By increasing the number of k-points you'll see, that the DOS will be much smoother, because up to know the 'waves' in your DOS doesn't seem to be physical, I think they are artificial and a result of a low k-sampling. If the grid is dense enough and your DOS doesn't change anymore you can also decrease the smearing and improve the behaviour of your spectra close to the gap. Hope that helps Lars 2011/8/2 Elie Moujaes <elie.moujaes at hotmail.co.uk> Dear all, I am trying to reproduce calculations done on the electronic DOS of a 60 carbon system. I have got that the DOS is around 0.2 at the Fermi level whereas the calculations done previously got that it is exactly zero. In addition their curve seems sharper than mine. I used degauss=0.01 in nscf and scf calculations. the grid for scf was 4 4 1 whilst it was 9 9 1 for nscf. You will find attached the ps file of the DOS. Can anyone advise me on that? ThanksElie Moujaes University of NottinghamNG7 2RDUK _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- Lars Matthes Institut f?r Festk?rpertheorie und -optik Friedrich-Schiller-Universit?t Jena Max-Wien-Platz 1 07743 Jena Germany Phone: +49.3641.947163 Mail: Lars.Matthes at uni-jena.de _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110802/c32d7703/attachment.htm
