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If you have say 20 filled bands, then set nbnd=24. This will set 4 empty bands+the 20 filled bands. The tag is “nbnd" not “nbd”.
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<div class="">The “degauss” tag is explained in the QE online manual. It is the broadening for BZ integration. The default is zero, which is what you have. Try some small value such as degauss=0.005 (in Ry) or higher. For better understanding of degauss and
how to set it, see the following link:<a href="http://theossrv1.epfl.ch/Main/ElectronicTemperature" class="">http://theossrv1.epfl.ch/Main/ElectronicTemperature</a>.</div>
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<div class="">Cheers,</div>
<div class="">Vahid<br class="">
<div><br class="">
<blockquote type="cite" class="">
<div class="">On Jun 17, 2020, at 9:25 PM, Coralie Khabbaz <<a href="mailto:khabbaz.coralie@gmail.com" class="">khabbaz.coralie@gmail.com</a>> wrote:</div>
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<span style="font-weight:bold;font-size:12px;" class="">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
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<div dir="ltr" class="">Hello vahid,
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<div class="">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 class="">As for the smearing, what do you mean by degauss? Currently, I have specified a gaussian smearing for my file. Is this okay?</div>
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<div class="">This is my input file:</div>
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<div class="">&CONTROL</div>
<div class=""> calculation = "scf"</div>
<div class=""> max_seconds = 1.72800e+05</div>
<div class=""> pseudo_dir = "/Users/coralie/.burai/.pseudopot"</div>
<div class=""> restart_mode = "from_scratch"</div>
<div class="">/</div>
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<div class="">&SYSTEM</div>
<div class=""> a = 1.24907e+01</div>
<div class=""> angle1(1) = 0.00000e+00</div>
<div class=""> angle1(2) = 0.00000e+00</div>
<div class=""> angle2(1) = 0.00000e+00</div>
<div class=""> angle2(2) = 0.00000e+00</div>
<div class=""> b = 1.34803e+01</div>
<div class=""> c = 2.52767e+01</div>
<div class=""> cosab = 6.12323e-17</div>
<div class=""> cosac = 6.12323e-17</div>
<div class=""> cosbc = -1.85547e-01</div>
<div class=""> degauss = 2.00000e-02</div>
<div class=""> ecutrho = 4.75221e+02</div>
<div class=""> ecutwfc = 5.03902e+01</div>
<div class=""> ibrav = 14</div>
<div class=""> nat = 113</div>
<div class=""> nspin = 2</div>
<div class=""> ntyp = 4</div>
<div class=""> occupations = "smearing"</div>
<div class=""> smearing = "fermi-dirac"</div>
<div class=""> starting_magnetization(1) = 2.00000e-01</div>
<div class=""> starting_magnetization(2) = 6.00000e-01</div>
<div class=""> starting_magnetization(3) = 0.00000e+00</div>
<div class=""> starting_magnetization(4) = 0.00000e+00</div>
<div class="">/</div>
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</div>
<div class="">&ELECTRONS</div>
<div class=""> conv_thr = 1.00000e-06</div>
<div class=""> diagonalization = "david"</div>
<div class=""> electron_maxstep = 528</div>
<div class=""> mixing_beta = 1.41935e-01</div>
<div class=""> mixing_mode = "local-TF"</div>
<div class=""> startingpot = "atomic"</div>
<div class=""> startingwfc = "atomic+random"</div>
<div class="">/</div>
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</div>
<div class="">K_POINTS {automatic}</div>
<div class=""> 4 4 2 0 0 0</div>
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</div>
<div class="">ATOMIC_SPECIES</div>
<div class="">N 14.00674 N.pbe-n-rrkjus_psl.1.0.0.UPF</div>
<div class="">W 183.84000 W.pbe-spn-rrkjus_psl.1.0.0.UPF</div>
<div class="">C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF</div>
<div class="">H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF</div>
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<div class="">ATOMIC_POSITIONS {angstrom}</div>
<div class="">N 3.059711 0.418242 14.837784</div>
<div class="">N 7.223291 0.418242 14.837784</div>
<div class="">N 11.386870 0.418242 14.837784</div>
<div class="">N 3.059711 4.911686 14.837784</div>
<div class="">N 7.223291 4.911686 14.837784</div>
<div class="">N 11.386870 4.911686 14.837784</div>
<div class="">N 3.059711 9.405131 14.837784</div>
<div class="">N 7.223291 9.405131 14.837784</div>
<div class="">N 11.386870 9.405131 14.837784</div>
<div class="">W 3.059711 2.628097 14.748648</div>
<div class="">W 7.223291 2.628097 14.748648</div>
<div class="">W 11.386870 2.628097 14.748648</div>
<div class="">W 3.059711 7.121541 14.748648</div>
<div class="">W 7.223291 7.121541 14.748648</div>
<div class="">W 11.386870 7.121541 14.748648</div>
<div class="">W 3.059711 -1.865347 14.748648</div>
<div class="">W 7.223291 -1.865347 14.748648</div>
<div class="">W 11.386870 -1.865347 14.748648</div>
<div class="">N 0.977921 3.110895 14.468179</div>
<div class="">N 5.141501 3.110895 14.468179</div>
<div class="">N 9.305080 3.110895 14.468179</div>
<div class="">N 0.977921 7.604339 14.468179</div>
<div class="">N 5.141501 7.604339 14.468179</div>
<div class="">N 9.305080 7.604339 14.468179</div>
<div class="">N 0.977921 -1.382549 14.468179</div>
<div class="">N 5.141501 -1.382549 14.468179</div>
<div class="">N 9.305080 -1.382549 14.468179</div>
<div class="">W 0.977921 0.783425 14.415413</div>
<div class="">W 5.141501 0.783425 14.415413</div>
<div class="">W 9.305080 0.783425 14.415413</div>
<div class="">W 0.977921 5.276869 14.415413</div>
<div class="">W 5.141501 5.276869 14.415413</div>
<div class="">W 9.305080 5.276869 14.415413</div>
<div class="">W 0.977921 9.770314 14.415413</div>
<div class="">W 5.141501 9.770314 14.415413</div>
<div class="">W 9.305080 9.770314 14.415413</div>
<div class="">N 3.059711 3.081849 12.630078</div>
<div class="">N 7.223291 3.081849 12.630078</div>
<div class="">N 11.386870 3.081849 12.630078</div>
<div class="">N 3.059711 7.575293 12.630078</div>
<div class="">N 7.223291 7.575293 12.630078</div>
<div class="">N 11.386870 7.575293 12.630078</div>
<div class="">N 3.059711 -1.411595 12.630078</div>
<div class="">N 7.223291 -1.411595 12.630078</div>
<div class="">N 11.386870 -1.411595 12.630078</div>
<div class="">W 3.059711 0.798260 12.540942</div>
<div class="">W 7.223291 0.798260 12.540942</div>
<div class="">W 11.386870 0.798260 12.540942</div>
<div class="">W 3.059711 5.291704 12.540942</div>
<div class="">W 7.223291 5.291704 12.540942</div>
<div class="">W 11.386870 5.291704 12.540942</div>
<div class="">W 3.059711 9.785148 12.540942</div>
<div class="">W 7.223291 9.785148 12.540942</div>
<div class="">W 11.386870 9.785148 12.540942</div>
<div class="">N 0.977921 1.281057 12.260473</div>
<div class="">N 5.141501 1.281057 12.260473</div>
<div class="">N 9.305080 1.281057 12.260473</div>
<div class="">N 0.977921 5.774502 12.260473</div>
<div class="">N 5.141501 5.774502 12.260473</div>
<div class="">N 9.305080 5.774502 12.260473</div>
<div class="">N 0.977921 10.267946 12.260473</div>
<div class="">N 5.141501 10.267946 12.260473</div>
<div class="">N 9.305080 10.267946 12.260473</div>
<div class="">W 0.977921 3.447032 12.207706</div>
<div class="">W 5.141501 3.447032 12.207706</div>
<div class="">W 9.305080 3.447032 12.207706</div>
<div class="">W 0.977921 7.940476 12.207706</div>
<div class="">W 5.141501 7.940476 12.207706</div>
<div class="">W 9.305080 7.940476 12.207706</div>
<div class="">W 0.977921 -1.046412 12.207706</div>
<div class="">W 5.141501 -1.046412 12.207706</div>
<div class="">W 9.305080 -1.046412 12.207706</div>
<div class="">N 3.059711 1.252012 10.422372 0 0 0</div>
<div class="">N 7.223291 1.252012 10.422372 0 0 0</div>
<div class="">N 11.386870 1.252012 10.422372 0 0 0</div>
<div class="">N 3.059711 5.745456 10.422372 0 0 0</div>
<div class="">N 7.223291 5.745456 10.422372 0 0 0</div>
<div class="">N 11.386870 5.745456 10.422372 0 0 0</div>
<div class="">N 3.059711 10.238900 10.422372 0 0 0</div>
<div class="">N 7.223291 10.238900 10.422372 0 0 0</div>
<div class="">N 11.386870 10.238900 10.422372 0 0 0</div>
<div class="">W 3.059711 3.461867 10.333236 0 0 0</div>
<div class="">W 7.223291 3.461867 10.333236 0 0 0</div>
<div class="">W 11.386870 3.461867 10.333236 0 0 0</div>
<div class="">W 3.059711 7.955311 10.333236 0 0 0</div>
<div class="">W 7.223291 7.955311 10.333236 0 0 0</div>
<div class="">W 11.386870 7.955311 10.333236 0 0 0</div>
<div class="">W 3.059711 -1.031577 10.333236 0 0 0</div>
<div class="">W 7.223291 -1.031577 10.333236 0 0 0</div>
<div class="">W 11.386870 -1.031577 10.333236 0 0 0</div>
<div class="">N 0.977921 3.944664 10.052766 0 0 0</div>
<div class="">N 5.141501 3.944664 10.052766 0 0 0</div>
<div class="">N 9.305080 3.944664 10.052766 0 0 0</div>
<div class="">N 0.977921 8.438108 10.052766 0 0 0</div>
<div class="">N 5.141501 8.438108 10.052766 0 0 0</div>
<div class="">N 9.305080 8.438108 10.052766 0 0 0</div>
<div class="">N 0.977921 -0.548780 10.052766 0 0 0</div>
<div class="">N 5.141501 -0.548780 10.052766 0 0 0</div>
<div class="">N 9.305080 -0.548780 10.052766 0 0 0</div>
<div class="">W 0.977921 1.617195 10.000000 0 0 0</div>
<div class="">W 5.141501 1.617195 10.000000 0 0 0</div>
<div class="">W 9.305080 1.617195 10.000000 0 0 0</div>
<div class="">W 0.977921 6.110639 10.000000 0 0 0</div>
<div class="">W 5.141501 6.110639 10.000000 0 0 0</div>
<div class="">W 9.305080 6.110639 10.000000 0 0 0</div>
<div class="">W 0.977921 10.604083 10.000000 0 0 0</div>
<div class="">W 5.141501 10.604083 10.000000 0 0 0</div>
<div class="">W 9.305080 10.604083 10.000000 0 0 0</div>
<div class="">C 7.223291 2.628097 19.750000</div>
<div class="">H 6.590292 1.997000 20.383000</div>
<div class="">H 7.856291 1.997000 19.117000</div>
<div class="">H 6.590292 3.263000 19.117000</div>
<div class="">H 7.856291 3.263000 20.383000</div>
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<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" class="">vh261281@dal.ca</a>> wrote:<br class="">
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<div style="word-wrap:break-word;line-break:after-white-space" class="">Specify nbnd for bands.
<div class="">For broadening, check the input parameters occupations, smearing, degauss.</div>
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<div class="">Cheers,</div>
<div class="">Vahid</div>
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<div class=""><font color="#333333" face="Lucida Grande, Trebuchet MS, Verdana, Helvetica, Arial, sans-serif" size="2" class=""><span style="background-color:rgb(225,235,242)" class="">Vahid Askarpour<br class="">
Department of physics and atmospheric science<br class="">
Dalhousie University<br class="">
Halifax, NS<br class="">
Canada</span></font><br class="">
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<blockquote type="cite" class="">
<div class="">On Jun 17, 2020, at 8:44 PM, Coralie Khabbaz <<a href="mailto:khabbaz.coralie@gmail.com" target="_blank" class="">khabbaz.coralie@gmail.com</a>> wrote:</div>
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<span style="font-weight:bold;font-size:12px" class="">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
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<div dir="ltr" class="">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" class="">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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