<div dir="ltr"><div>Dear Sir,<br><br>&CONTROL<br>  calculation='nscf',<br>  outdir='monolayer WSe2',<br>  prefix='calc',<br>  pseudo_dir='/home/anindya/Desktop/pseudopotentials',<br>  verbosity='low',<br>  disk_io='high',<br>  wf_collect=.true.,<br>  etot_conv_thr=1d-02,<br>  forc_conv_thr=1d-02,<br>/<br><br>&SYSTEM<br>  noncolin=.true.,<br>  lspinorb=.true.,<br>  ibrav=0,<br>  celldm(1)=6.2020811408d0, celldm(3)=4.3566118221d0,<br>  nat=3,<br>  ntyp=2,<br>  ecutwfc=40.0d0,<br>  nbnd=200,<br>  vdw_corr='Grimme-D2',<br>  starting_magnetization=0.05,<br>  force_symmorphic=.true.,<br>  input_dft='PBE',<br>  esm_bc='bc1',<br>  no_t_rev=.false.,<br>/<br><br>&ELECTRONS<br>  diagonalization='david',<br>  conv_thr=1d-08,<br>  mixing_mode='plain',<br>  mixing_beta=0.700d0,<br>/<br><br>&ions<br>  ion_dynamics ='bfgs',<br>/<br> <br>&cell<br>  cell_dynamics ='bfgs',<br>  cell_factor=15,<br>/<br><br>ATOMIC_SPECIES<br>  Se 78.960000d0 Se_ONCV_PBE-1.0_nr.oncvpsp.upf<br>  W 183.840000d0 W_ONCV_PBE-1.1_nr.oncvpsp.upf<br><br>CELL_PARAMETERS (alat=  6.20208114)<br>   1.008112278   0.000000000   0.000000000<br>  -0.504056139   0.873050842   0.000000000<br>   0.000000000   0.000000000   2.445357065<br><br>ATOMIC_POSITIONS {alat}<br>  W        0.504056139   0.291016947   1.222674975<br>  Se       0.504056139  -0.291016947   0.699051439<br>  Se       0.504056139  -0.291016947   1.746298512<br><br><br>K_POINTS {crystal_b}<br>4<br># Gamma-K-M-Gamma<br>0 0 0   20 !G<br>0.33 0.33 0 20 !K<br>0.5 0 0 20 !M<br>0 0 0 20 !G<br><br></div>I am not getting the WSe2 monolayer band structure, can you please help me in this regard.<br></div>