<div dir="ltr"><div><div><div><div><div><div><div><div><div>Dear QE users,<br><br></div>Recently I tried to make a 'bands' calculation on my system but running pw.x on QE 5.0.3 version is giving me the following error:<br> <i><b>Error in routine potinit (1):<br> starting and expected charges differ<br> </b></i><br></div>I had carried out a 'scf' and a 'nscf' calculations on the same system eith the same pseusopotential file, but have not faced any error.<br><br></div>My input file is as follows:<br><br> &CONTROL<br>                 calculation = 'bands' ,<br>                restart_mode = 'from_scratch' ,<br>                  wf_collect = .false. ,<br>                      outdir = './' ,<br>                      wfcdir = './' ,<br>                  pseudo_dir = '/home/sunetra/Desktop/In.qe/' ,<br>                      prefix = 'In.Pl.scf.4d' ,<br>                 lkpoint_dir = .true. ,<br>                     disk_io = 'default' ,<br>                   verbosity = 'high' ,<br>               etot_conv_thr = 1.0D-4 ,<br>               forc_conv_thr = 1.0D-3 ,<br>                     tstress = .true. ,<br>                     tprnfor = .true. ,<br> /<br> &SYSTEM<br>                       ibrav = 0,<br>                         nat = 2,<br>                        ntyp = 1,<br>                     ecutwfc = 30 ,<br>                     ecutrho = 120 ,<br>                        nbnd = 15,<br>                   input_dft = 'PBE' ,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.03 ,<br>                    smearing = 'gaussian' ,<br> /<br> &ELECTRONS<br>            electron_maxstep = 100,<br>                    conv_thr = 1.D-10 ,<br>                 mixing_mode = 'plain' ,<br>                 mixing_beta = 0.5 ,<br>                 mixing_ndim = 4,<br>             diagonalization = 'david' ,<br> /<br>CELL_PARAMETERS angstrom <br>     4.953665310    0.000000000    0.000000000 <br>     2.476832660    4.290000000    0.000000000 <br>     0.000000000    0.000000000   20.000000000 <br>ATOMIC_SPECIES<br>   In  114.81800  In.pbe-hgh.UPF <br>ATOMIC_POSITIONS angstrom <br>   In      2.476832660    1.430000000    0.000000000    <br>   In      4.953665310    2.860000000    0.000000000    <br>K_POINTS crystal_b <br>63 <br>   0.000000000    0.000000000    0.000000000      1.000000000 <br>   0.020000000    0.020000000    0.000000000      1.000000000 <br>   0.040000000    0.040000000    0.000000000      1.000000000 <br>   0.060000000    0.060000000    0.000000000      1.000000000 <br>   0.080000000    0.080000000    0.000000000      1.000000000 <br>   0.100000000    0.100000000    0.000000000      1.000000000 <br>   0.120000000    0.120000000    0.000000000      1.000000000 <br>   0.140000000    0.140000000    0.000000000      1.000000000 <br>   0.160000000    0.160000000    0.000000000      1.000000000 <br>   0.180000000    0.180000000    0.000000000      1.000000000 <br>   0.200000000    0.200000000    0.000000000      1.000000000 <br>   0.220000000    0.220000000    0.000000000      1.000000000 <br>   0.240000000    0.240000000    0.000000000      1.000000000 <br>   0.260000000    0.260000000    0.000000000      1.000000000 <br>   0.280000000    0.280000000    0.000000000      1.000000000 <br>   0.300000000    0.300000000    0.000000000      1.000000000 <br>   0.320000000    0.320000000    0.000000000      1.000000000 <br>   0.330000000    0.330000000    0.000000000      1.000000000 <br>   0.350000000    0.330000000    0.000000000      1.000000000 <br>   0.370000000    0.330000000    0.000000000      1.000000000 <br>   0.400000000    0.330000000    0.000000000      1.000000000 <br>   0.430000000    0.330000000    0.000000000      1.000000000 <br>   0.460000000    0.330000000    0.000000000      1.000000000 <br>   0.490000000    0.330000000    0.000000000      1.000000000 <br>   0.520000000    0.330000000    0.000000000      1.000000000 <br>   0.550000000    0.330000000    0.000000000      1.000000000 <br>   0.580000000    0.330000000    0.000000000      1.000000000 <br>   0.610000000    0.330000000    0.000000000      1.000000000 <br>   0.640000000    0.330000000    0.000000000      1.000000000 <br>   0.667000000    0.333000000    0.000000000      1.000000000 <br>   0.640000000    0.300000000    0.000000000      1.000000000 <br>   0.610000000    0.280000000    0.000000000      1.000000000 <br>   0.580000000    0.260000000    0.000000000      1.000000000 <br>   0.560000000    0.240000000    0.000000000      1.000000000 <br>   0.540000000    0.220000000    0.000000000      1.000000000 <br>   0.520000000    0.200000000    0.000000000      1.000000000 <br>   0.500000000    0.180000000    0.000000000      1.000000000 <br>   0.500000000    0.160000000    0.000000000      1.000000000 <br>   0.500000000    0.140000000    0.000000000      1.000000000 <br>   0.500000000    0.120000000    0.000000000      1.000000000 <br>   0.500000000    0.100000000    0.000000000      1.000000000 <br>   0.500000000    0.080000000    0.000000000      1.000000000 <br>   0.500000000    0.060000000    0.000000000      1.000000000 <br>   0.500000000    0.040000000    0.000000000      1.000000000 <br>   0.500000000    0.020000000    0.000000000      1.000000000 <br>   0.500000000    0.000000000    0.000000000      1.000000000 <br>   0.470000000    0.000000000    0.000000000      1.000000000 <br>   0.440000000    0.000000000    0.000000000      1.000000000 <br>   0.410000000    0.000000000    0.000000000      1.000000000 <br>   0.380000000    0.000000000    0.000000000      1.000000000 <br>   0.350000000    0.000000000    0.000000000      1.000000000 <br>   0.320000000    0.000000000    0.000000000      1.000000000 <br>   0.290000000    0.000000000    0.000000000      1.000000000 <br>   0.250000000    0.000000000    0.000000000      1.000000000 <br>   0.220000000    0.000000000    0.000000000      1.000000000 <br>   0.190000000    0.000000000    0.000000000      1.000000000 <br>   0.150000000    0.000000000    0.000000000      1.000000000 <br>   0.120000000    0.000000000    0.000000000      1.000000000 <br>   0.100000000    0.000000000    0.000000000      1.000000000 <br>   0.080000000    0.000000000    0.000000000      1.000000000 <br>   0.050000000    0.000000000    0.000000000      1.000000000 <br>   0.030000000    0.000000000    0.000000000      1.000000000 <br>   0.000000000    0.000000000    0.000000000      1.000000000 <br><br></div>Can anybody please point out where lies the fault in my input file? <br></div>Thank you.<br><br></div>Regards,<br></div><br>Sunetra Das.<br></div><div>Assistant Professor,<br></div><div>Department of Physics<br></div>MMC College,<br></div>Kolkata, India.<br></div>