[Wien] Incomplete DOS

[delamora]

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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