[Wien] Incomplete DOS
delamora
delamora at unam.mx
Tue Sep 15 20:41:16 CEST 2015
Thank you, this solved both problems, the plot is complete and the y axis are now correct.
Pablo
________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pblaha at 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-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fecher at 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-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delamora at 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-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora at 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
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--
P.Blaha
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