Thank you, this solved both problems, the plot is complete and the y axis are now correct. Pablo
________________________________________ De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pbl...@theochem.tuwien.ac.at> Enviado: martes, 15 de septiembre de 2015 08:43 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Incomplete DOS You never told us that you do SO !! There is another Emax in case.inso, which you need to increase. On 09/15/2015 03:39 PM, delamora wrote: > 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 > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -------------------------------------------------------------------------- _______________________________________________ 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