<div dir="auto"><div>Dear Khabbaz,</div><div dir="auto">I am also new to QE but I know how to deal such issues.</div><div dir="auto">The best practice is to have a look at "pw.x input description". Google this name, open the link and search your keywords. You will see there where these worlds are existing and accordingly you add these keywords to your input file.</div><div dir="auto"><br></div><div dir="auto">Best wishes,</div><div dir="auto">Rekha</div><div dir="auto"><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Thu, Jun 18, 2020, 05:55 Coralie Khabbaz <<a href="mailto:khabbaz.coralie@gmail.com">khabbaz.coralie@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr">Hello vahid,<div><br></div><div>Thank you so much for your answer! As I am performing an scf calculation, nbd is not in my input file (I have pasted my input file at the end). Should I just write nbd=... in the &System part of my input file?</div><div>As for the smearing, what do you mean by degauss? Currently, I have specified a gaussian smearing for my file. Is this okay?</div><div><br></div><div>This is my input file:</div><div><div>&CONTROL</div><div> calculation = "scf"</div><div> max_seconds = 1.72800e+05</div><div> pseudo_dir = "/Users/coralie/.burai/.pseudopot"</div><div> restart_mode = "from_scratch"</div><div>/</div><div><br></div><div>&SYSTEM</div><div> a = 1.24907e+01</div><div> angle1(1) = 0.00000e+00</div><div> angle1(2) = 0.00000e+00</div><div> angle2(1) = 0.00000e+00</div><div> angle2(2) = 0.00000e+00</div><div> b = 1.34803e+01</div><div> c = 2.52767e+01</div><div> cosab = 6.12323e-17</div><div> cosac = 6.12323e-17</div><div> cosbc = -1.85547e-01</div><div> degauss = 2.00000e-02</div><div> ecutrho = 4.75221e+02</div><div> ecutwfc = 5.03902e+01</div><div> ibrav = 14</div><div> nat = 113</div><div> nspin = 2</div><div> ntyp = 4</div><div> occupations = "smearing"</div><div> smearing = "fermi-dirac"</div><div> starting_magnetization(1) = 2.00000e-01</div><div> starting_magnetization(2) = 6.00000e-01</div><div> starting_magnetization(3) = 0.00000e+00</div><div> starting_magnetization(4) = 0.00000e+00</div><div>/</div><div><br></div><div>&ELECTRONS</div><div> conv_thr = 1.00000e-06</div><div> diagonalization = "david"</div><div> electron_maxstep = 528</div><div> mixing_beta = 1.41935e-01</div><div> mixing_mode = "local-TF"</div><div> startingpot = "atomic"</div><div> startingwfc = "atomic+random"</div><div>/</div><div><br></div><div>K_POINTS {automatic}</div><div> 4 4 2 0 0 0</div><div><br></div><div>ATOMIC_SPECIES</div><div>N 14.00674 N.pbe-n-rrkjus_psl.1.0.0.UPF</div><div>W 183.84000 W.pbe-spn-rrkjus_psl.1.0.0.UPF</div><div>C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF</div><div>H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS {angstrom}</div><div>N 3.059711 0.418242 14.837784</div><div>N 7.223291 0.418242 14.837784</div><div>N 11.386870 0.418242 14.837784</div><div>N 3.059711 4.911686 14.837784</div><div>N 7.223291 4.911686 14.837784</div><div>N 11.386870 4.911686 14.837784</div><div>N 3.059711 9.405131 14.837784</div><div>N 7.223291 9.405131 14.837784</div><div>N 11.386870 9.405131 14.837784</div><div>W 3.059711 2.628097 14.748648</div><div>W 7.223291 2.628097 14.748648</div><div>W 11.386870 2.628097 14.748648</div><div>W 3.059711 7.121541 14.748648</div><div>W 7.223291 7.121541 14.748648</div><div>W 11.386870 7.121541 14.748648</div><div>W 3.059711 -1.865347 14.748648</div><div>W 7.223291 -1.865347 14.748648</div><div>W 11.386870 -1.865347 14.748648</div><div>N 0.977921 3.110895 14.468179</div><div>N 5.141501 3.110895 14.468179</div><div>N 9.305080 3.110895 14.468179</div><div>N 0.977921 7.604339 14.468179</div><div>N 5.141501 7.604339 14.468179</div><div>N 9.305080 7.604339 14.468179</div><div>N 0.977921 -1.382549 14.468179</div><div>N 5.141501 -1.382549 14.468179</div><div>N 9.305080 -1.382549 14.468179</div><div>W 0.977921 0.783425 14.415413</div><div>W 5.141501 0.783425 14.415413</div><div>W 9.305080 0.783425 14.415413</div><div>W 0.977921 5.276869 14.415413</div><div>W 5.141501 5.276869 14.415413</div><div>W 9.305080 5.276869 14.415413</div><div>W 0.977921 9.770314 14.415413</div><div>W 5.141501 9.770314 14.415413</div><div>W 9.305080 9.770314 14.415413</div><div>N 3.059711 3.081849 12.630078</div><div>N 7.223291 3.081849 12.630078</div><div>N 11.386870 3.081849 12.630078</div><div>N 3.059711 7.575293 12.630078</div><div>N 7.223291 7.575293 12.630078</div><div>N 11.386870 7.575293 12.630078</div><div>N 3.059711 -1.411595 12.630078</div><div>N 7.223291 -1.411595 12.630078</div><div>N 11.386870 -1.411595 12.630078</div><div>W 3.059711 0.798260 12.540942</div><div>W 7.223291 0.798260 12.540942</div><div>W 11.386870 0.798260 12.540942</div><div>W 3.059711 5.291704 12.540942</div><div>W 7.223291 5.291704 12.540942</div><div>W 11.386870 5.291704 12.540942</div><div>W 3.059711 9.785148 12.540942</div><div>W 7.223291 9.785148 12.540942</div><div>W 11.386870 9.785148 12.540942</div><div>N 0.977921 1.281057 12.260473</div><div>N 5.141501 1.281057 12.260473</div><div>N 9.305080 1.281057 12.260473</div><div>N 0.977921 5.774502 12.260473</div><div>N 5.141501 5.774502 12.260473</div><div>N 9.305080 5.774502 12.260473</div><div>N 0.977921 10.267946 12.260473</div><div>N 5.141501 10.267946 12.260473</div><div>N 9.305080 10.267946 12.260473</div><div>W 0.977921 3.447032 12.207706</div><div>W 5.141501 3.447032 12.207706</div><div>W 9.305080 3.447032 12.207706</div><div>W 0.977921 7.940476 12.207706</div><div>W 5.141501 7.940476 12.207706</div><div>W 9.305080 7.940476 12.207706</div><div>W 0.977921 -1.046412 12.207706</div><div>W 5.141501 -1.046412 12.207706</div><div>W 9.305080 -1.046412 12.207706</div><div>N 3.059711 1.252012 10.422372 0 0 0</div><div>N 7.223291 1.252012 10.422372 0 0 0</div><div>N 11.386870 1.252012 10.422372 0 0 0</div><div>N 3.059711 5.745456 10.422372 0 0 0</div><div>N 7.223291 5.745456 10.422372 0 0 0</div><div>N 11.386870 5.745456 10.422372 0 0 0</div><div>N 3.059711 10.238900 10.422372 0 0 0</div><div>N 7.223291 10.238900 10.422372 0 0 0</div><div>N 11.386870 10.238900 10.422372 0 0 0</div><div>W 3.059711 3.461867 10.333236 0 0 0</div><div>W 7.223291 3.461867 10.333236 0 0 0</div><div>W 11.386870 3.461867 10.333236 0 0 0</div><div>W 3.059711 7.955311 10.333236 0 0 0</div><div>W 7.223291 7.955311 10.333236 0 0 0</div><div>W 11.386870 7.955311 10.333236 0 0 0</div><div>W 3.059711 -1.031577 10.333236 0 0 0</div><div>W 7.223291 -1.031577 10.333236 0 0 0</div><div>W 11.386870 -1.031577 10.333236 0 0 0</div><div>N 0.977921 3.944664 10.052766 0 0 0</div><div>N 5.141501 3.944664 10.052766 0 0 0</div><div>N 9.305080 3.944664 10.052766 0 0 0</div><div>N 0.977921 8.438108 10.052766 0 0 0</div><div>N 5.141501 8.438108 10.052766 0 0 0</div><div>N 9.305080 8.438108 10.052766 0 0 0</div><div>N 0.977921 -0.548780 10.052766 0 0 0</div><div>N 5.141501 -0.548780 10.052766 0 0 0</div><div>N 9.305080 -0.548780 10.052766 0 0 0</div><div>W 0.977921 1.617195 10.000000 0 0 0</div><div>W 5.141501 1.617195 10.000000 0 0 0</div><div>W 9.305080 1.617195 10.000000 0 0 0</div><div>W 0.977921 6.110639 10.000000 0 0 0</div><div>W 5.141501 6.110639 10.000000 0 0 0</div><div>W 9.305080 6.110639 10.000000 0 0 0</div><div>W 0.977921 10.604083 10.000000 0 0 0</div><div>W 5.141501 10.604083 10.000000 0 0 0</div><div>W 9.305080 10.604083 10.000000 0 0 0</div><div>C 7.223291 2.628097 19.750000</div><div>H 6.590292 1.997000 20.383000</div><div>H 7.856291 1.997000 19.117000</div><div>H 6.590292 3.263000 19.117000</div><div>H 7.856291 3.263000 20.383000</div><div><br></div><div><br></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 17 Jun 2020 at 19:51, Vahid Askarpour <<a href="mailto:vh261281@dal.ca" target="_blank" rel="noreferrer">vh261281@dal.ca</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
<div style="word-wrap:break-word;line-break:after-white-space">
Specify nbnd for bands.
<div>For broadening, check the input parameters occupations, smearing, degauss.</div>
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<div>Cheers,</div>
<div>Vahid</div>
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<div><font color="#333333" face="Lucida Grande, Trebuchet MS, Verdana, Helvetica, Arial, sans-serif" size="2"><span style="background-color:rgb(225,235,242)">Vahid Askarpour<br>
Department of physics and atmospheric science<br>
Dalhousie University<br>
Halifax, NS<br>
Canada</span></font><br>
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<blockquote type="cite">
<div>On Jun 17, 2020, at 8:44 PM, Coralie Khabbaz <<a href="mailto:khabbaz.coralie@gmail.com" target="_blank" rel="noreferrer">khabbaz.coralie@gmail.com</a>> wrote:</div>
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<div dir="ltr">I am performing an SCF calculation (on a tungsten nitride slab that contains 114 atoms) that is not converging. I was told that I had to <span style="white-space:pre-wrap">add a few empty bands and a broadening. However, I
don't know how to do that as I am still a beginner. How do I add empty bands and how do I broaden? Please help!!</span></div>
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