<div dir="ltr"><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:16px">Dear QE experts;</div><div style="color:rgb(0,0,0)"><font face="arial, sans-serif" style="">I am trying to run epsilon.x for doped graphene but I have no idea about how to solve the "bad band number error". <span style="color:rgb(34,34,34)">I changed the nbnd values and the pseudopotential type and the kpoint values to automatic and tpiba, but I still see the same error. </span><span style="color:rgb(34,34,34)">I have included the input files below.</span></font></div><div style="color:rgb(0,0,0)"><font face="arial, sans-serif" style=""><span style="color:rgb(34,34,34)"><br></span></font></div><div style="color:rgb(0,0,0)"><font face="arial, sans-serif" style=""><span style="color:rgb(34,34,34)"><br></span></font></div><div style="color:rgb(0,0,0)">&control<br>  Â  title = 'GRBCo22'<br>  Â  calculation = 'scf'<br>  Â  prefix = 'scf',<br>  Â  restart_mode = 'from_scratch' ,<br>  Â  etot_conv_thr = 1.0E-6 Â , <br>  Â  forc_conv_thr = 1.0D-6 ,<br>  Â  outdir = '/home/hamed/Desktop/final/GRBCo22/epsilon/out'<br>  Â  pseudo_dir Â = '/home/hamed/Desktop/ps'<br>  Â  tstress = .true.<br>  Â  tprnfor Â  = .true.<br>/<br>&SYSTEM<br>  Â  a Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  = Â 4.90590e+00<br>  Â  c Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  = Â 1.20000e+01<br>  Â  degauss Â  Â  Â  Â  Â  Â  Â  Â  Â  = Â 1.00000e-02<br>  Â  ecutrho Â  Â  Â  Â  Â  Â  Â  Â  Â  = Â 3.00000e+02<br>  Â  ecutwfc Â  Â  Â  Â  Â  Â  Â  Â  Â  = Â 3.50000e+01<br>  Â  nbnd Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â = 100<br>  Â  ibrav Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  = 4<br>  Â  nat Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  = 9<br>  Â  nspin Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  = 2<br>  Â  ntyp Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â = 3<br>  Â  occupations Â  Â  Â  Â  Â  Â  Â  = "smearing"<br>  Â  smearing Â  Â  Â  Â  Â  Â  Â  Â  Â = "methfessel-paxton"<br>  Â  starting_magnetization(1) = Â 0.00000e+00<br>  Â  starting_magnetization(2) = Â 1.00000e+00<br>  Â  nosym = .true.<br>  Â  spline_ps = .true.<br>/<br>&electrons<br> conv_thr = 1e-6<br> mixing_mode = 'plain'<br> mixing_beta = 0.7<br> diagonalization = 'david'<br>/<br>ATOMIC_SPECIES<br>C Â  Â  Â 12.01070 Â C_ONCV_PBE-1.0.upf<br>B Â  Â  Â 10.81100 Â B_ONCV_PBE-1.0.upf<br>Co Â  Â  58.93320 Co_ONCV_PBE-1.0.upf<br>ATOMIC_POSITIONS {angstrom}<br>C Â  Â  Â -2.327719 Â  4.177034 Â  6.467996<br>C Â  Â  Â  0.103042 Â  1.328278 Â  6.451523<br>C Â  Â  Â -1.098092 Â  2.047578 Â  6.468319<br>C Â  Â  Â -1.098334 Â  3.467217 Â  6.434323<br>C Â  Â  Â  0.131246 Â  4.176870 Â  6.469024<br>C Â  Â  Â  2.606351 Â  1.328209 Â  6.454678<br>B Â  Â  Â  1.354803 Â  2.050814 Â  6.190686<br>C Â  Â  Â  1.354640 Â  3.496039 Â  6.453647<br>Co Â  Â  Â 1.358988 Â  2.051295 Â  8.108131<br>K_POINTS {automatic}<br>8 8 1 0 0 0<font face="arial, sans-serif" style=""><span style="color:rgb(34,34,34)"><br></span></font></div><div style="color:rgb(0,0,0)"><br></div><div style="color:rgb(0,0,0)">-------------------</div><div style="color:rgb(0,0,0)">&INPUTPP<br>outdir='/home/hamed/Desktop/final/GRBCo22/out',<br>calculation='eps'<br>prefix = 'scf'<br>/<br>&energy_grid<br>smeartype='gauss'<br>intersmear=0.25<br>intrasmear=0.1d0<br>wmax=50.0d0<br>wmin=-50.0d0<br>nw=10000<br>shift=0.0d0<br>/<br></div><div style="color:rgb(0,0,0)">-----</div><div style="color:rgb(0,0,0)">and the output  content</div><div style="color:rgb(0,0,0)"><br>  Â  Â Program epsilon v.6.1 starts on Â 8Feb2021 at 12:42:16 <br><br>  Â  Â This program is part of the open-source Quantum ESPRESSO suite<br>  Â  Â for quantum simulation of materials; please cite<br>  Â  Â  Â  Â "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>  Â  Â  Â  Â  URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br>  Â  Â in publications or presentations arising from this work. More details at<br>  Â  Â <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br>  Â  Â Serial version<br><br><br>  Â  Â Reading input file...<br>  Â  Â Broadcasting variables...<br>  Â  Â Reading PW restart file...<br><br>  Â  Â Reading data from directory:<br>  Â  Â /home/hamed/Desktop/final/GRBCo22/out/scf.save<br><br>  Â Info: using nr1, nr2, nr3 values from input<br><br>  Â Info: using nr1, nr2, nr3 values from input<br><br>  Â  Â IMPORTANT: XC functional enforced from input :<br>  Â  Â Exchange-correlation Â  Â  Â = Â SLA Â PW Â  PBX Â PBC ( 1 Â 4 Â 3 Â 4 0 0)<br>  Â  Â Any further DFT definition will be discarded<br>  Â  Â Please, verify this is what you really want<br><br>  Â  Â Message from routine read_upf_v2::gipaw:<br>  Â  Â Unknown format version<br><br>  Â  Â G-vector sticks info<br>  Â  Â --------------------<br>  Â  Â sticks: Â  dense Â smooth Â  Â  PW Â  Â  G-vecs: Â  Â dense Â  smooth Â  Â  Â PW<br>  Â  Â Sum Â  Â  Â  Â 1789 Â  Â  835 Â  Â 253 Â  Â  Â  Â  Â  Â  Â  148289 Â  Â 47167 Â  Â 8123<br><br>  Â  Â Generating pointlists ...<br>  Â  Â new r_m : Â  0.1177 (alat units) Â 1.0914 (a.u.) for type Â  Â 1<br>  Â  Â new r_m : Â  0.1235 (alat units) Â 1.1448 (a.u.) for type Â  Â 2<br>  Â  Â new r_m : Â  0.1612 (alat units) Â 1.4947 (a.u.) for type Â  Â 3<br><br><br>  Â  Â Fermi energy [eV] is: -0.25242<br>  Â  Â The system is a metal...<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>  Â  Â Error in routine epsilon (1):<br>  Â  Â bad band number<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>  Â  Â stopping ...<br></div><div style="color:rgb(0,0,0)">----------</div><div style="color:rgb(0,0,0)">I would be thankful if you help me.<br></div></div>