[QE-users] Error in bandstructure calculation

[Ubaid Mohd]

Hi.
I am trying to run band structure calculation after vc relaxation of
heterostructure but it is showing that "
     Error in routine c_bands (1):
     too many bands are not converged"

Here is my input file for band structure
&CONTROL
  calculation = 'bands'
  outdir = 'BPC3N'
  prefix = 'bl'
  pseudo_dir='/home/bspujari/Runs/ubaid/pseudo',
  restart_mode = 'from_scratch'
  verbosity = 'high'
/

&SYSTEM
  ibrav=0,
  celldm(1)=18.58951935,
  nat=50,
  ntyp=3,
  ecutwfc=45,
  ecutrho=360,
  occupations='smearing',
  smearing='gauss',
  degauss=0.00075d0,
  vdw_corr='Grimme-D3',
  nbnd=140
/

&ELECTRONS
  conv_thr=1d-12,
  mixing_beta=0.4d0,
/

ATOMIC_SPECIES
  C 12.010700d0 C.pbe-n-rrkjus_psl.1.0.0.UPF
  N 14.006700d0 N.pbe-n-rrkjus_psl.1.0.0.UPF
  P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
P       4.865311  -0.936809   9.392016
P       3.243952  -3.745073   9.392015
P       6.486656  -3.745067   9.392022
P       1.620537  -0.935616   9.401246
P       8.110068  -0.935614   9.401246
P       4.865297  -6.555714   9.401244
P       9.730609  -3.743166   9.384177
P       8.106986  -6.555368   9.384179
P      11.354235  -6.555372   9.384172
P       3.246291  -1.874245  10.637810
P       6.484319  -1.874242  10.637820
P       4.865301  -4.678458  10.637815
P       9.730607  -1.880819  10.641693
P       6.494141  -7.486542  10.641688
P      12.967069  -7.486543  10.641695
P       8.110968  -4.682866  10.630995
P      11.350251  -4.682870  10.630992
P       9.730611  -7.488175  10.630992
C       6.081334  -0.701995  14.164204
C       1.216017  -0.701908  14.180306
C       3.649306  -0.701994  14.164208
C       8.514768  -0.701885  14.180312
N       9.730636  -2.808682  14.195520
N       4.865348  -2.809030  14.132676
C       2.432562  -2.809407  14.164199
C       7.297943  -2.809330  14.164200
C       3.648590  -4.915708  14.164197
C       8.513711  -4.915416  14.193921
C       6.081911  -4.915625  14.164202
C      10.947527  -4.915509  14.193920
N       7.297605  -7.022617  14.195525
N      12.163584  -7.022572  14.195525
C       4.865368  -7.022867  14.180308
C       9.730693  -7.023155  14.193924
C       4.865268  -1.403848  14.148357
C       9.730468  -1.404214  14.183571
N       2.433002  -1.404735  14.173701
N       7.297599  -1.404776  14.173700
C       3.648427  -3.511456  14.148353
C       8.513957  -3.511578  14.185128
C       6.082178  -3.511503  14.148353
C      10.947333  -3.511459  14.185123
C       7.298124  -5.617486  14.185127
C      12.163174  -5.617427  14.185124
N       9.730568  -5.617925  14.201422
N       4.865334  -5.617503  14.173698
C       6.081335  -7.724943  14.183569
C      10.946379  -7.724883  14.185133
C      13.379810  -7.725069  14.183567
C       8.514763  -7.724900  14.185132
K_POINTS {crystal_b}
4
   0.0000000000     0.0000000000     0.0000000000 40  !G
   0.5000000000     0.0000000000     0.0000000000 40  !M
   0.3333333333     0.3333333333     0.0000000000 40  !K
   0.0000000000     0.0000000000     0.0000000000 40  !G
CELL_PARAMETERS {alat}
   0.989169781  -0.000000113   0.000000000
   0.494584486  -0.856646232   0.000000000
   0.000000000   0.000000000   2.439731020

Regards
*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*
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