[Pw_forum] Inconsistency between DOS and Band structure

[Ullah, Habib]

Dear QE Users,

I am calculating the DOS/PDOS and Band Structure of BiVO4 but getting different band gaps. i.e., in case of DOS/PDOS the band gap is 2.1 eV while in the band structure simulations, it is 1.40 eV. I am using the same pseudopotentials for these simulations. Any one knows, where I am doing the mistake??
Kind regards
Habib

The input/script for the PDOS is!

&PROJWFC
    outdir = '/home/ISAD/hu203/Test/BiVO4/' ,
    prefix = 'BiVO4'
    degauss = 0.02,
    filpdos = 'BiVO4.pdos' ,
    Emin = -25.0,
    Emax = 25.0,
    DeltaE = 0.01,
/

While for the band structure simulations, the input is!

&CONTROL
  calculation='bands',
  outdir='/home/ISAD/hu203/Bismuth/BiVO4_Bulk/Optimized-BiVO4/',
  prefix='BiVO4-bulk',
  pseudo_dir='/home/ISAD/hu203/habib/espresso-5.0.3/pseudo/',
  verbosity='high',
  tstress=.false.,
  tprnfor=.false.,
/
&SYSTEM
  ibrav=6,
  celldm(1)=9.7264200532d0, celldm(3)=2.2773654464d0,
  nat=24,
  ntyp=3,
  ecutwfc=50.0d0,
  ecutrho=500.0d0,
  input_dft='LDA',
  occupations='smearing',
  smearing='Marzari-Vanderbilt',
  degauss=0.002000d0,
/
&ELECTRONS
  diagonalization='david',
  conv_thr=1d-06,
  mixing_mode='plain',
  mixing_beta=0.700d0,
/
&IONS
ion_dynamics='bfgs'
/
&CELL
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
  Bi 208.980000d0 Bi.pz-hgh.UPF
  O 15.999400d0 O.pz-hgh.UPF
  V 50.941500d0 V.pz-n-nc.UPF

ATOMIC_POSITIONS {alat}
  Bi      -0.000000471   0.249996017   1.423344718
  Bi       0.000000471   0.750003983   0.854020728
  Bi       0.500000213   0.749997379   0.284678980
  Bi       0.499999787   0.250002621   1.992686467
  V       -0.000003024   0.249994359   0.284670658
  V        0.000003024   0.750005641   1.992694788
  V        0.499995001   0.749991398   1.423364351
  V        0.500004999   0.250008602   0.854001096
  O        0.155441724   0.505701408   0.475790644
 O        0.844558291   0.494298592   1.801574768
  O        0.344551861   0.494281095   1.614473212
  O        0.655448139   0.505718905   0.662892234
  O        0.244301959   0.405442926   1.045129589
  O        0.755698041   0.594557074   1.232235857
  O        0.255708742   0.594561054   2.183807364
  O        0.744291258   0.405438946   0.093558117
  O        0.655440753   1.005707807   1.614459537
  O        0.344559247  -0.005707807   0.662905910
  O        0.844558823  -0.005710586   0.475801005
  O        0.155441192   1.005710586   1.801564407
  O        0.744296280   0.905441554   2.183811886
  O        0.255703720   0.094558431   0.093553594
  O        0.755708996   0.094565293   1.045123098
  O        0.244291004   0.905434692   1.232242348

K_POINTS {crystal_b}
11
   0.0000000000     0.0000000000     0.0000000000   50 !  G
   0.0000000000     0.5000000000     0.0000000000   50 !  X
   0.0000000000     0.5000000000     0.5000000000   50 !  R
   0.0000000000     0.0000000000     0.5000000000   50 !  Z
   0.0000000000     0.0000000000     0.0000000000   50 !  G
   0.5000000000     0.5000000000     0.0000000000   50 !  M
   0.5000000000     0.5000000000     0.5000000000   50 !  A
   0.0000000000     0.0000000000     0.5000000000   50 !  Z
   0.5000000000     0.0000000000     0.5000000000   50 !  R
   0.5000000000     0.0000000000     0.0000000000   50 !  X
   0.0000000000     0.0000000000     0.0000000000   50 !  G

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