<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>