[QE-users] bad band number error in epsilon calculation

[hamed asadi]

Dear QE experts;
I am trying to run epsilon.x for doped graphene but I have no idea about
how to solve the "bad band number error". I changed the nbnd values and the
pseudopotential type and the kpoint values to automatic and tpiba, but I
still see the same error. I have included the input files below.


&control
    title = 'GRBCo22'
    calculation = 'scf'
    prefix = 'scf',
    restart_mode = 'from_scratch' ,
    etot_conv_thr = 1.0E-6  ,
    forc_conv_thr = 1.0D-6 ,
    outdir = '/home/hamed/Desktop/final/GRBCo22/epsilon/out'
    pseudo_dir  = '/home/hamed/Desktop/ps'
    tstress = .true.
    tprnfor   = .true.
/
&SYSTEM
    a                         =  4.90590e+00
    c                         =  1.20000e+01
    degauss                   =  1.00000e-02
    ecutrho                   =  3.00000e+02
    ecutwfc                   =  3.50000e+01
    nbnd                      = 100
    ibrav                     = 4
    nat                       = 9
    nspin                     = 2
    ntyp                      = 3
    occupations               = "smearing"
    smearing                  = "methfessel-paxton"
    starting_magnetization(1) =  0.00000e+00
    starting_magnetization(2) =  1.00000e+00
    nosym = .true.
    spline_ps = .true.
/
&electrons
 conv_thr = 1e-6
 mixing_mode = 'plain'
 mixing_beta = 0.7
 diagonalization = 'david'
/
ATOMIC_SPECIES
C      12.01070  C_ONCV_PBE-1.0.upf
B      10.81100  B_ONCV_PBE-1.0.upf
Co     58.93320 Co_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS {angstrom}
C      -2.327719   4.177034   6.467996
C       0.103042   1.328278   6.451523
C      -1.098092   2.047578   6.468319
C      -1.098334   3.467217   6.434323
C       0.131246   4.176870   6.469024
C       2.606351   1.328209   6.454678
B       1.354803   2.050814   6.190686
C       1.354640   3.496039   6.453647
Co      1.358988   2.051295   8.108131
K_POINTS {automatic}
8 8 1 0 0 0

-------------------
&INPUTPP
outdir='/home/hamed/Desktop/final/GRBCo22/out',
calculation='eps'
prefix = 'scf'
/
&energy_grid
smeartype='gauss'
intersmear=0.25
intrasmear=0.1d0
wmax=50.0d0
wmin=-50.0d0
nw=10000
shift=0.0d0
/
-----
and the output  content

     Program epsilon v.6.1 starts on  8Feb2021 at 12:42:16

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote

     Serial version


     Reading input file...
     Broadcasting variables...
     Reading PW restart file...

     Reading data from directory:
     /home/hamed/Desktop/final/GRBCo22/out/scf.save

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

     Message from routine read_upf_v2::gipaw:
     Unknown format version

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        1789     835    253               148289    47167    8123

     Generating pointlists ...
     new r_m :   0.1177 (alat units)  1.0914 (a.u.) for type    1
     new r_m :   0.1235 (alat units)  1.1448 (a.u.) for type    2
     new r_m :   0.1612 (alat units)  1.4947 (a.u.) for type    3


     Fermi energy [eV] is: -0.25242
     The system is a metal...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine epsilon (1):
     bad band number
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
----------
I would be thankful if you help me.
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