Gerhard, Thanks Checking further I tried Fe, I had no problem, it was OK, but when I tried with SO then the plot ended shortly after Ef With this information I tried Pd without SO and the plot came OK, I repeated the calculation with SO and again the plot stopped below Ef, only the up spin plot was shown, and the axis were [-1:1] So it seems that the problem is with SO The "dos" files (case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup) stop before Ef; tail -3 Pd.dos2evup -1.27921 0.00552685 -1.25200 0.00518302 -1.22478 0.00383628
Saludos Pablo ________________________________________ De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fec...@uni-mainz.de> Enviado: martes, 15 de septiembre de 2015 02:17 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Incomplete DOS did you check that the file case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup are ok ? can you use them to plot the DOS ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Dienstag, 15. September 2015 06:16 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Incomplete DOS I want to add that the DOS plotting for the Pd case is quite strange; The system is magnetic, if I plot spin up, then the y coordinates are [0:1], the same happens if I plot both up and dn spin in the same plot, but when I put "with negative spin-dn DOS" then the y-coordinates are [-1:1], but the negative plot does not appear. This problem I have seen in other systems. (I have Fedora and the latest WIEN2k) Saludos Pablo ________________________________________ De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora <delam...@unam.mx> Enviado: lunes, 14 de septiembre de 2015 10:01 p. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] Incomplete DOS Dear WIEN2k Users, This seems to be an old problem, see the Mail Archive 2013-02-22 "Incomplete DOS", but I do not know how to solve. I am doing Pd; FCC a=b=c=3.89A But when I plot DOS it does not reach Ef. Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion I put in Pd.in1; *************** 0 0.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 15.0 80 emin / de (emax=Ef+de) / nband *************** I increased the "de" to 15 and in a second run I increased "nbands" from 37 to 80 and in Pd.int *************** Pd #Title -0.50 0.002 15.500 0.003 #Emin, DE, Emax, Gauss-Broad 8 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry) ************** "Emax" was increased to 15.5 In spite of these changes the DOS does not reach Ef. On the other hand, when I replace 1/4 of Pd by Ag; Pd3Ag, there is no problem in the DOS. Thanks Pablo _______________________________________________ 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 _______________________________________________ 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