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

Reply via email to