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 < [email protected]> 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 <[email protected]> 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > 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: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- El éxito solo es para los que se arriesgan por sus objetivos. Máximo Ramírez Mateo Desarrollador de Software
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