You don't even have to do do any programming. Just use xmgrace that can integrate your d-DOS curve.
ed=\int End(E)dE /\int nd(E)dE You can also get the mean width of the d-DOS etc... Wd=\int (E-Ed)^2nd(E)dE cyrille ----------------------------------------------------------------------------------------------------------- Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DTU Nanotech ?rsteds Plads, building 345E DK-2800 Kgs. Lyngby, DENMARK ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ phone: +33 1 69 08 29 51 / +33 6 47 53 66 52 /+45 45 25 63 12/ +45 28 72 55 18 email: cyrille.barreteau at cea.fr <mailto:cyrille.barreteau at cea.fr> Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ----------------------------------------------------------------------------------------------------------- ________________________________ De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Stefano Baroni [baroni at sissa.it] Envoy? : jeudi 25 septembre 2014 14:00 ? : PWSCF Forum Objet : Re: [Pw_forum] D-band center calcaulation You just compute the DOS projected on the relevant d orbital, and than compute it first moment ? SB On 15 Sep 2014, at 22:55, Muhammad Adnan <adnansaqlain at gmail.com<mailto:adnansaqlain at gmail.com>> wrote: Hi everyone I am posting this question for someone to help. how can i calculate D-band center? what sort of calculations i need to do. Adnan doctoral student UFJF, MG, Brazil _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me<http://stefano.baroni.me/>, stefanobaroni (skype) Le monde ne sera sauv?, s'il peut l'?tre, que par des insoumis [Andr? Gide] -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140925/677e555f/attachment.html
