<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">if you search into the codes, local_dos with plot_num=2 is called in punch_plot.f90 at the following point:<div class=""> ELSEIF (plot_num == 3) THEN<br class=""> !<br class=""> ! The local density of states at e_fermi on output<br class=""> !<br class=""> IF (noncolin) CALL errore('punch_plot','not implemented yet',1)<br class=""> CALL local_dos (1, lsign, kpoint, kband, spin_component, emin, emax, raux)</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Because the local_dos SUBROUTINE is declared as:</div><div class="">SUBROUTINE local_dos (iflag, lsign, kpoint, kband, spin_component, &<br class=""> emin, emax, dos)<br class=""><br class=""></div><div class=""><br class=""></div><div class="">that means that local_dos is called with iflag=1.</div><div class=""><br class=""></div><div class="">In the header of local_dos:</div><div class=""> ! iflag=1: calculates the local density of state at e_fermi<br class=""> ! (only for metals)</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">So, to conclude, maybe the error is due to the fact that after reading files from previous pw.x runs,</div><div class="">it expects to read lgauss = .true., that pw.x sets up in the case you have smearing, but probably what you did</div><div class="">is a calculation for a semiconductor.</div><div class=""><br class=""></div><div class="">Giovanni<br class=""><div class=""><br class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 07 May 2015, at 10:15, max <<a href="mailto:aquiles011@gmail.com" class="">aquiles011@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Hello,<br class=""></div><div class="">Quantum Espresso v5.1<br class=""><br class=""></div>I'm trying to using pp.x to calculate local density of states at E_fermi, but I'm getting the following error:<br class=""><div class=""><br class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class=""> Error in routine local_dos (1)<br class=""> gaussian broadening needed<br clear="all" class=""><div class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class=""><br class=""></div><div class="">I went to <b class="">local_dos.f90</b> file to check the error and I find this:<br class=""><br class="">F (iflag /= 0.and. iflag /=3 .and. .not.lgauss) CALL errore ('local_dos', &<br class=""> 'gaussian broadening needed', 1)<br class=""><br class=""></div><div class="">My iflag = 2 for 2D plotting. lgauss I not found in any file of documentation. What is lgauss?<br class=""><br class=""></div><div class="">How can I correct this issues?<br class=""></div><div class=""><br class=""></div><div class="">Bellow my <a href="http://local_dos_file.pp.in/" class="">local_dos_file.pp.in</a><br class=""><br class=""> &INPUTPP<br class=""> prefix = 'LiMn2O4' ,<br class=""> outdir = './outdir/' ,<br class=""> filplot = 'LiMn2O4_local_dos' ,<br class=""> plot_num = 3,<br class=""> /<br class=""> &PLOT<br class=""> nfile = 1 ,<br class=""> weight(1) = 1.0,<br class=""> fileout = 'LiMn2O4_local_dos.dat' ,<br class=""> iflag = 2 ,<br class=""> output_format = 7 ,<br class=""> e1(1) = 1,<br class=""> e1(2) = 1,<br class=""> e1(3) = 0,<br class=""> e2(1) = 0,<br class=""> e2(2) = 0,<br class=""> e2(3) = 1,<br class=""> x0(1) = 0,<br class=""> x0(2) = 0,<br class=""> x0(3) = 0,<br class=""> nx = 56 ,<br class=""> ny = 56 ,<br class=""> /<br class=""><br class="">-- <br class=""></div><div class=""> Máximo Ramírez<br class=""></div><div class=""> Physics Degree,10th semester<br class=""></div></div></div>
_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum</div></blockquote></div><br class=""><div apple-content-edited="true" class="">
-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
</div>
<br class=""></div></div></body></html>