<div dir="ltr"><div><div><div>Oh! Thanks!<br><br></div>Now maybe that I understand, <b>lgauss</b> is internal and depends of smearing.<br><br></div>After use occupations=smearing, dgauss and smearing I get the local DOS.<br><br></div>Thanks again!<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, May 7, 2015 at 4:36 AM, Giovanni Cantele <span dir="ltr"><<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">if you search into the codes, local_dos with plot_num=2 is called in punch_plot.f90 at the following point:<div> ELSEIF (plot_num == 3) THEN<br> !<br> ! The local density of states at e_fermi on output<br> !<br> IF (noncolin) CALL errore('punch_plot','not implemented yet',1)<br> CALL local_dos (1, lsign, kpoint, kband, spin_component, emin, emax, raux)</div><div><br></div><div><br></div><div>Because the local_dos SUBROUTINE is declared as:</div><div>SUBROUTINE local_dos (iflag, lsign, kpoint, kband, spin_component, &<br> emin, emax, dos)<br><br></div><div><br></div><div>that means that local_dos is called with iflag=1.</div><div><br></div><div>In the header of local_dos:</div><div> ! iflag=1: calculates the local density of state at e_fermi<br> ! (only for metals)</div><div><br></div><div><br></div><div>So, to conclude, maybe the error is due to the fact that after reading files from previous pw.x runs,</div><div>it expects to read lgauss = .true., that pw.x sets up in the case you have smearing, but probably what you did</div><div>is a calculation for a semiconductor.</div><div><br></div><div>Giovanni<br><div><br></div><div><br><div><blockquote type="cite"><div><div class="h5"><div>On 07 May 2015, at 10:15, max <<a href="mailto:aquiles011@gmail.com" target="_blank">aquiles011@gmail.com</a>> wrote:</div><br></div></div><div><div><div class="h5"><div dir="ltr"><div>Hello,<br></div><div>Quantum Espresso v5.1<br><br></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><div><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine local_dos (1)<br> gaussian broadening needed<br clear="all"><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br></div><div>I went to <b>local_dos.f90</b> file to check the error and I find this:<br><br>F (iflag /= 0.and. iflag /=3 .and. .not.lgauss) CALL errore ('local_dos', &<br> 'gaussian broadening needed', 1)<br><br></div><div>My iflag = 2 for 2D plotting. lgauss I not found in any file of documentation. What is lgauss?<br><br></div><div>How can I correct this issues?<br></div><div><br></div><div>Bellow my <a href="http://local_dos_file.pp.in/" target="_blank">local_dos_file.pp.in</a><br><br> &INPUTPP<br> prefix = 'LiMn2O4' ,<br> outdir = './outdir/' ,<br> filplot = 'LiMn2O4_local_dos' ,<br> plot_num = 3,<br> /<br> &PLOT<br> nfile = 1 ,<br> weight(1) = 1.0,<br> fileout = 'LiMn2O4_local_dos.dat' ,<br> iflag = 2 ,<br> output_format = 7 ,<br> e1(1) = 1,<br> e1(2) = 1,<br> e1(3) = 0,<br> e2(1) = 0,<br> e2(2) = 0,<br> e2(3) = 1,<br> x0(1) = 0,<br> x0(2) = 0,<br> x0(3) = 0,<br> nx = 56 ,<br> ny = 56 ,<br> /<br><br>-- <br></div><div> Máximo Ramírez<br></div><div> Physics Degree,10th semester<br></div></div></div></div></div>
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-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a><br>Phone: <a href="tel:%2B39%20081%20676910" value="+39081676910" target="_blank">+39 081 676910</a><br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele</a><br>
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