Many thanks! Best wishes, Bing -------------------------------------------- On Sun, 10/27/13, t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at> wrote:
Subject: Re: [Wien] how to derive at interstitial DOS for crystals? To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Received: Sunday, October 27, 2013, 10:49 AM In case.int you need to add the line n 1 interstitial where n is the number of inequivalent atoms + 1. Below this is an example for MoS2: MoS2 -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(>de) 22 N 0.000 # NUMBER OF DOS-CASES below, G/L/B broadening (Ry) 0 1 total # atom, case=column in qtl-header, label 1 1 Mo-tot 1 2 Mo-s 1 3 Mo-p 1 4 Mo-pz 1 5 Mo-px+py 1 6 Mo-d 1 7 Mo-dz2 1 8 Mo-dx2y2+dxy 1 9 Mo-dxz+dyz 1 10 Mo-f 2 1 S-tot 2 2 S-s 2 3 S-p 2 4 S-pz 2 5 S-px+py 2 6 S-d 2 7 S-dz2 2 8 S-dx2y2+dxy 2 9 S-dxz+dyz 2 10 S-f 3 1 interstitial On Sun, 27 Oct 2013, Bing Zhou wrote: > Dear all, > Could you please let me know how to get the interstitial DOS map for crystals? > Thank you in advance! > Bing > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
