[QE-users] Error in Hubbard calculations

[Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU)]

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

Regards
Priyanka
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