<div dir="ltr"><div>Dear Quantum espresso users</div><div>I am using Quantum espresso version 7.2 installed with libxc. I am running scf calculation with Hubbard and getting the error <br></div><div>"from determine_hubbard_occ : error #         1<br> Mismatch between the requested and available manifolds"</div><div>My input file is:</div><div>&CONTROL<br>  calculation = 'scf'<br>  etot_conv_thr =   4.0000000000d-04<br>  forc_conv_thr =   1.0000000000d-04<br>  outdir = './out/'<br>  prefix = 'aiida'<br>  pseudo_dir = './pseudo/'<br>  tprnfor = .true.<br>  tstress = .true.<br>  verbosity = 'high'<br>/<br>&SYSTEM<br>  degauss =   1.4699723600d-02<br>  ecutrho =   4.8000000000d+02<br>  ecutwfc =   6.0000000000d+01<br>  ibrav = 0<br>  nat = 40<br>  nosym = .false.<br>  nspin = 2<br>  ntyp = 3<br>  occupations = 'smearing'<br>  smearing = 'mv'<br>  starting_magnetization(1) =   1.0000000000d-01<br>  starting_magnetization(2) =   1.0000000000d-01<br>  starting_magnetization(3) =   1.0000000000d-01<br>/<br>&ELECTRONS<br>  conv_thr =   1.0000000000d-05<br>  electron_maxstep = 300<br>  mixing_beta =   4.0000000000d-01<br>/<br>ATOMIC_SPECIES<br>Cs     132.9054519 cs_pbesol_v1.uspp.F.UPF<br>I      126.90447 I.pbesol-n-kjpaw_psl.0.2.UPF<br>Sn     118.71 sn_pbesol_v1.4.uspp.F.UPF<br>ATOMIC_POSITIONS crystal<br>Cs           0.0000000000       0.0000000000       0.0000000000 <br>Cs           0.4999992674       0.0000000000       0.4999992674 <br>Cs           0.0000000000       0.4999992674       0.4999992674 <br>Cs           0.4999992674       0.4999992674       0.0000000000 <br>Sn           0.4999992674       0.4999992674       0.4999992674 <br>Sn           0.0000000000       0.4999992674       0.0000000000 <br>Sn           0.4999992674       0.0000000000       0.0000000000 <br>Sn           0.0000000000       0.0000000000       0.4999992674 <br>I            0.9440985715       0.4638192992       0.2400396402 <br>I            0.0558998820       0.5361791543       0.7599588132 <br>I            0.5558991494       0.5361791543       0.7400388263 <br>I            0.4440993041       0.4638192992       0.2599596272 <br>I            0.0558998820       0.9638184852       0.2599596272 <br>I            0.9440985715       0.0361799683       0.7400388263 <br>I            0.4440993041       0.0361799683       0.7599588132 <br>I            0.5558991494       0.9638184852       0.2400396402 <br>I            0.2400396402       0.9440985715       0.4638192992 <br>I            0.7599588132       0.0558998820       0.5361791543 <br>I            0.7400388263       0.5558991494       0.5361791543 <br>I            0.2599596272       0.4440993041       0.4638192992 <br>I            0.2599596272       0.0558998820       0.9638184852 <br>I            0.7400388263       0.9440985715       0.0361799683 <br>I            0.7599588132       0.4440993041       0.0361799683 <br>I            0.2400396402       0.5558991494       0.9638184852 <br>I            0.4638192992       0.2400396402       0.9440985715 <br>I            0.5361791543       0.7599588132       0.0558998820 <br>I            0.5361791543       0.7400388263       0.5558991494 <br>I            0.4638192992       0.2599596272       0.4440993041 <br>I            0.9638184852       0.2599596272       0.0558998820 <br>I            0.0361799683       0.7400388263       0.9440985715 <br>I            0.0361799683       0.7599588132       0.4440993041 <br>I            0.9638184852       0.2400396402       0.5558991494 <br>I            0.2428896667       0.2428896667       0.2428896667 <br>I            0.7571088682       0.7571088682       0.7571088682 <br>I            0.2571096007       0.7571088682       0.7428888527 <br>I            0.7428888527       0.2428896667       0.2571096007 <br>I            0.7571088682       0.7428888527       0.2571096007 <br>I            0.2428896667       0.2571096007       0.7428888527 <br>I            0.7428888527       0.2571096007       0.7571088682 <br>I            0.2571096007       0.7428888527       0.2428896667 <br>K_POINTS automatic<br>3 3 3 0 0 0<br>CELL_PARAMETERS angstrom<br>     12.2855000000       0.0000000000       0.0000000000<br>      0.0000000000      12.2855000000       0.0000000000<br>      0.0000000000       0.0000000000      12.2855000000<br>HUBBARD {ortho-atomic}<br>U Sn-2p 0.5</div><div><br></div><div>Regards</div><div>Priyanka<br></div></div>