<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">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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<div>On Jun 17, 2020, at 8:44 PM, Coralie Khabbaz <<a href="mailto:khabbaz.coralie@gmail.com" target="_blank">khabbaz.coralie@gmail.com</a>> wrote:</div>
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<span style="font-weight:bold;font-size:12px">CAUTION:</span> The Sender of this email is not from within Dalhousie.</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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