[Pw_forum] Problem calculating local dos with pp.x

[max]

Oh! Thanks!

Now maybe that I understand, *lgauss* is internal and depends of smearing.

After use occupations=smearing, dgauss and smearing I get the local DOS.

Thanks again!

On Thu, May 7, 2015 at 4:36 AM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> if you search into the codes, local_dos with plot_num=2 is called in
> punch_plot.f90 at the following point:
>   ELSEIF (plot_num == 3) THEN
>      !
>      !       The local density of states at e_fermi on output
>      !
>      IF (noncolin) CALL errore('punch_plot','not implemented yet',1)
>      CALL local_dos (1, lsign, kpoint, kband, spin_component, emin, emax,
> raux)
>
>
> Because the local_dos SUBROUTINE is declared as:
> SUBROUTINE local_dos (iflag, lsign, kpoint, kband, spin_component, &
>                       emin, emax, dos)
>
>
> that means that local_dos is called with iflag=1.
>
> In the header of local_dos:
>   !     iflag=1: calculates the local density of state at e_fermi
>   !              (only for metals)
>
>
> So, to conclude, maybe the error is due to the fact that after reading
> files from previous pw.x runs,
> it expects to read lgauss = .true., that pw.x sets up in the case you have
> smearing, but probably what you did
> is a calculation for a semiconductor.
>
> Giovanni
>
>
> On 07 May 2015, at 10:15, max <aquiles011 at gmail.com> wrote:
>
> Hello,
> Quantum Espresso v5.1
>
> I'm trying to using pp.x to calculate local density of states at E_fermi,
> but I'm getting the following error:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine local_dos (1)
>      gaussian broadening needed
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I went to *local_dos.f90* file to check the error and I find this:
>
> F (iflag /= 0.and. iflag /=3 .and. .not.lgauss) CALL errore ('local_dos', &
>        'gaussian broadening needed', 1)
>
> My iflag = 2 for 2D plotting. lgauss I not found in any file of
> documentation. What is lgauss?
>
> How can I correct this issues?
>
> Bellow my local_dos_file.pp.in
>
>  &INPUTPP
>                       prefix = 'LiMn2O4' ,
>                       outdir = './outdir/' ,
>                      filplot = 'LiMn2O4_local_dos' ,
>                     plot_num = 3,
>  /
>  &PLOT
>                        nfile = 1 ,
>                    weight(1) = 1.0,
>                      fileout = 'LiMn2O4_local_dos.dat' ,
>                        iflag = 2 ,
>                output_format = 7 ,
>                        e1(1) = 1,
>                        e1(2) = 1,
>                        e1(3) = 0,
>                        e2(1) = 0,
>                        e2(2) = 0,
>                        e2(3) = 1,
>                        x0(1) = 0,
>                        x0(2) = 0,
>                        x0(3) = 0,
>                           nx = 56 ,
>                           ny = 56 ,
>  /
>
> --
>     Máximo Ramírez
>         Physics Degree,10th semester
> _______________________________________________
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
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>



-- 
El éxito solo es para los que se arriesgan por sus objetivos.

     Máximo Ramírez Mateo
          Desarrollador de Software
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