<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>  title = 'GRBCo22'<br>  calculation = 'scf'<br>  prefix = 'scf',<br>  restart_mode = 'from_scratch' ,<br>  etot_conv_thr = 1.0E-6  , <br>  forc_conv_thr = 1.0D-6 ,<br>  outdir = '/home/hamed/Desktop/final/GRBCo22/epsilon/out'<br>  pseudo_dir  = '/home/hamed/Desktop/ps'<br>  tstress = .true.<br>  tprnfor  = .true.<br>/<br>&SYSTEM<br>  a             =  4.90590e+00<br>  c             =  1.20000e+01<br>  degauss          =  1.00000e-02<br>  ecutrho          =  3.00000e+02<br>  ecutwfc          =  3.50000e+01<br>  nbnd            = 100<br>  ibrav           = 4<br>  nat            = 9<br>  nspin           = 2<br>  ntyp            = 3<br>  occupations        = "smearing"<br>  smearing          = "methfessel-paxton"<br>  starting_magnetization(1) =  0.00000e+00<br>  starting_magnetization(2) =  1.00000e+00<br>  nosym = .true.<br>  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    12.01070  C_ONCV_PBE-1.0.upf<br>B    10.81100  B_ONCV_PBE-1.0.upf<br>Co   58.93320 Co_ONCV_PBE-1.0.upf<br>ATOMIC_POSITIONS {angstrom}<br>C    -2.327719  4.177034  6.467996<br>C    0.103042  1.328278  6.451523<br>C    -1.098092  2.047578  6.468319<br>C    -1.098334  3.467217  6.434323<br>C    0.131246  4.176870  6.469024<br>C    2.606351  1.328209  6.454678<br>B    1.354803  2.050814  6.190686<br>C    1.354640  3.496039  6.453647<br>Co    1.358988  2.051295  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>   Program epsilon v.6.1 starts on  8Feb2021 at 12:42:16 <br><br>   This program is part of the open-source Quantum ESPRESSO suite<br>   for quantum simulation of materials; please cite<br>     "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>     URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br>   in publications or presentations arising from this work. More details at<br>   <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br>   Serial version<br><br><br>   Reading input file...<br>   Broadcasting variables...<br>   Reading PW restart file...<br><br>   Reading data from directory:<br>   /home/hamed/Desktop/final/GRBCo22/out/scf.save<br><br>  Info: using nr1, nr2, nr3 values from input<br><br>  Info: using nr1, nr2, nr3 values from input<br><br>   IMPORTANT: XC functional enforced from input :<br>   Exchange-correlation    =  SLA  PW  PBX  PBC ( 1  4  3  4 0 0)<br>   Any further DFT definition will be discarded<br>   Please, verify this is what you really want<br><br>   Message from routine read_upf_v2::gipaw:<br>   Unknown format version<br><br>   G-vector sticks info<br>   --------------------<br>   sticks:  dense  smooth   PW   G-vecs:   dense  smooth    PW<br>   Sum     1789   835   253        148289   47167   8123<br><br>   Generating pointlists ...<br>   new r_m :  0.1177 (alat units)  1.0914 (a.u.) for type   1<br>   new r_m :  0.1235 (alat units)  1.1448 (a.u.) for type   2<br>   new r_m :  0.1612 (alat units)  1.4947 (a.u.) for type   3<br><br><br>   Fermi energy [eV] is: -0.25242<br>   The system is a metal...<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>   Error in routine epsilon (1):<br>   bad band number<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>   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>