Dear Professor Blaha, I do not know what I did, I moved to WIEN2k 11, then to 14.2 again and now it seems to be working fine! Thank your time and sorry for the trouble!!!
Pablo de la Mora ________________________________________ De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora <delam...@unam.mx> Enviado: miƩrcoles, 18 de marzo de 2015 05:48 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] DOS spin polarized in WIEN2k-14.2 Dear Professor Blaha, I did not answer your mail since you put an earlier date, 20 oct 2014, and I did not see it. I do not know what is happening to my WIEN2k, here is the Fe3O4 DOS-Fe3O4-up "Do you want to plot both spins at once: YES with neg spin-dn DOS: YES" DOS-Fe3O4-up-dn "Do you want to plot both spins at once: YES with neg spin-dn DOS: NO" DOS-Fe3O4 I edit ":dos2" ________________________________________ 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: lunes, 20 de octubre de 2014 02:39 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] DOS spin polarized in WIEN2k-14.2 I cannot verify this, neither using w2web or on the command line using dosplot2. If you have empty fields for xmin/max and ymin/max is scales automatically. For dosplot2 there is a dosplot.ini file which is used by default if it is present (dosplot2 -h) On 10/19/2014 05:00 PM, delamora wrote: > Dear WIEN2k users; > > I am using the 14.2 version and I am doing spin polarized > calculation and when I want to plot > > > 'simple' DOS (without 'both spins at once') > > I get a plot with the energy axis limits normal, but the DOS axis > is [0:1] > > > both spins DOS (without neg spin-dn DOS) > > it is 'the same' that is, the same limits, and both plots, up > and dn, are shown > > > both spins DOS with neg spin-dn DOS > > I get both axes, energy and DOS with [-1:1], and the the DOS-dn is > not shown. > > > Now, if I edit the ':dos2' everything is OK. > > > > _______________________________________________ > 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
DOS-Pd-good.pdf
Description: DOS-Pd-good.pdf
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