<div>Dear QE community,</div><div><br></div><div>I try to perform band structure calculations of a BN-graphene bilayer using the input files below. However,the calculations seem ignoring the graphene part and only gives the band structure of BN (<span style="display: inline !important; float: none; background-color: transparent; color: rgb(0, 0, 0); font-family: Verdana; font-size: 14px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; line-height: 21px; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;">bands.dat.gnu</span>). Could you tell me what's wrong with my calculations?</div><div><br></div><div>I look forward to receiving your answers.</div><div><br></div><div>Best</div><div><br></div><div>Jibiao Li</div><div>Yangtze Normal University, Chongqing,China</div><div><br></div><div><br></div><div>bilayer.pw.inp:</div><div> &CONTROL<br>                 calculation = 'relax' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = './' ,<br>                  pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>                      prefix = 'bilayer' ,<br>                     disk_io = 'high' ,<br> /<br> &SYSTEM<br>                       ibrav = 0,<br>                   celldm(1) = 8.16362,<br>                         nat = 8,<br>                        ntyp = 3,<br>                     ecutwfc = 31 ,<br>                     ecutrho = 180 ,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.05D0 ,<br>                    smearing = 'methfessel-paxton' ,<br>                    vdw_corr = 'grimme-d2' ,<br> /<br> &ELECTRONS<br>                 mixing_beta = 0.2D0 ,<br>             diagonalization = 'david' ,<br> /<br> &IONS<br> /<br>CELL_PARAMETERS alat <br>     1.000000000    0.000000000    0.000000000 <br>     0.000000000    0.577250000    0.000000000 <br>     0.000000000    0.000000000    4.511710000 <br>ATOMIC_SPECIES<br>    C   12.00100  C.pbe-van_ak.UPF <br>    B   10.81000  B.pbe-n-van.UPF <br>    N   14.00700  N.pbe-van_ak.UPF <br>ATOMIC_POSITIONS angstrom <br>N        2.879765465   0.001562883   3.112022016<br>B        2.159469680   1.248548313   3.111925583<br>N        0.719662582   1.247230054   3.111926064<br>B        0.000000000   0.000000000   3.112809150    0   0   1<br>C        3.603851242   1.246706724   0.000000000    1   1   0<br>C        2.159647441   1.246187123   0.000000000    1   1   0<br>C        1.443875575  -0.000685925   0.000000000    1   1   0<br>C        0.000000000   0.000000000   0.000000000    0   0   0<br>K_POINTS automatic <br>  3 6 1   0 0 0 </div><div><br></div><div>band.pw.inp:</div><div> &CONTROL<br>                 calculation = 'bands' ,<br>                      outdir = './' ,<br>                  pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>                      prefix = 'bilayer' ,<br> /<br> &SYSTEM<br>                       ibrav = 0,<br>                   celldm(1) = 8.16362,<br>                         nat = 8,<br>                        ntyp = 3,<br>                     ecutwfc = 31 ,<br>                     ecutrho = 180 ,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.05D0 ,<br>                    smearing = 'methfessel-paxton' ,<br>                    vdw_corr = 'grimme-d2' ,<br> /<br> &ELECTRONS<br>                 mixing_beta = 0.2D0 ,<br> /<br>CELL_PARAMETERS alat <br>     1.000000000    0.000000000    0.000000000 <br>     0.000000000    0.577250000    0.000000000 <br>     0.000000000    0.000000000    4.511710000 <br>ATOMIC_SPECIES<br>    C   12.00100  C.pbe-van_ak.UPF <br>    B   10.81000  B.pbe-n-van.UPF <br>    N   14.00700  N.pbe-van_ak.UPF <br>ATOMIC_POSITIONS angstrom <br>N        2.879765465   0.001562883   3.112022016<br>B        2.159469680   1.248548313   3.111925583<br>N        0.719662582   1.247230054   3.111926064<br>B        0.000000000   0.000000000   3.112809150    0   0   1<br>C        3.603851242   1.246706724   0.000000000    1   1   0<br>C        2.159647441   1.246187123   0.000000000    1   1   0<br>C        1.443875575  -0.000685925   0.000000000    1   1   0<br>C        0.000000000   0.000000000   0.000000000    0   0   0<br> K_POINTS crystal<br>          56<br>        0.0000000000    0.0000000000    0.0000000000    1.0<br>        0.0454545455    0.0000000000    0.0000000000    1.0<br>        0.0909090909    0.0000000000    0.0000000000    1.0<br>        0.1363636364    0.0000000000    0.0000000000    1.0<br>        0.1818181818    0.0000000000    0.0000000000    1.0<br>        0.2272727273    0.0000000000    0.0000000000    1.0<br>        0.2727272727    0.0000000000    0.0000000000    1.0<br>        0.3181818182    0.0000000000    0.0000000000    1.0<br>        0.3636363636    0.0000000000    0.0000000000    1.0<br>        0.4090909091    0.0000000000    0.0000000000    1.0<br>        0.4545454545    0.0000000000    0.0000000000    1.0<br>        0.5000000000    0.0000000000    0.0000000000    1.0<br>        0.5000000000    0.0263157895    0.0000000000    1.0<br>        0.5000000000    0.0526315789    0.0000000000    1.0<br>        0.5000000000    0.0789473684    0.0000000000    1.0<br>        0.5000000000    0.1052631579    0.0000000000    1.0<br>        0.5000000000    0.1315789474    0.0000000000    1.0<br>        0.5000000000    0.1578947368    0.0000000000    1.0<br>        0.5000000000    0.1842105263    0.0000000000    1.0<br>        0.5000000000    0.2105263158    0.0000000000    1.0<br>        0.5000000000    0.2368421053    0.0000000000    1.0<br>        0.5000000000    0.2631578947    0.0000000000    1.0<br>        0.5000000000    0.2894736842    0.0000000000    1.0<br>        0.5000000000    0.3157894737    0.0000000000    1.0<br>        0.5000000000    0.3421052632    0.0000000000    1.0<br>        0.5000000000    0.3684210526    0.0000000000    1.0<br>        0.5000000000    0.3947368421    0.0000000000    1.0<br>        0.5000000000    0.4210526316    0.0000000000    1.0<br>        0.5000000000    0.4473684211    0.0000000000    1.0<br>        0.5000000000    0.4736842105    0.0000000000    1.0<br>        0.5000000000    0.5000000000    0.0000000000    1.0<br>        0.4772727273    0.4772727273    0.0000000000    1.0<br>        0.4545454545    0.4545454545    0.0000000000    1.0<br>        0.4318181818    0.4318181818    0.0000000000    1.0<br>        0.4090909091    0.4090909091    0.0000000000    1.0<br>        0.3863636364    0.3863636364    0.0000000000    1.0<br>        0.3636363636    0.3636363636    0.0000000000    1.0<br>        0.3409090909    0.3409090909    0.0000000000    1.0<br>        0.3181818182    0.3181818182    0.0000000000    1.0<br>        0.2954545455    0.2954545455    0.0000000000    1.0<br>        0.2727272727    0.2727272727    0.0000000000    1.0<br>        0.2500000000    0.2500000000    0.0000000000    1.0<br>        0.2272727273    0.2272727273    0.0000000000    1.0<br>        0.2045454545    0.2045454545    0.0000000000    1.0<br>        0.1818181818    0.1818181818    0.0000000000    1.0<br>        0.1590909091    0.1590909091    0.0000000000    1.0<br>        0.1363636364    0.1363636364    0.0000000000    1.0<br>        0.1136363636    0.1136363636    0.0000000000    1.0<br>        0.0909090909    0.0909090909    0.0000000000    1.0<br>        0.0681818182    0.0681818182    0.0000000000    1.0<br>        0.0454545455    0.0454545455    0.0000000000    1.0<br>        0.0227272727    0.0227272727    0.0000000000    1.0<br>        0.0000000000    0.0000000000    0.0000000000    1.0<br>        0.0000000000    0.0000000000    0.1666666667    1.0<br>        0.0000000000    0.0000000000    0.3333333333    1.0<br>        0.0000000000    0.0000000000    0.5000000000    1.0<br><br></div><div>bands.inp:</div><div> &BANDS<br>    prefix  = 'bilayer'<br>    outdir = './'<br>    filband = 'bands.dat'<br> /<br><br></div>