[QE-users] Problem with SOC + DFT-U for f-electron system

[Sergei Butorin]

The attached scf.in input works fine in QE-v.6.4.1 but produces the following error in QE-v.6.7:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine offset_atom_wfc (1):
     wrong offset: your pseudopotential file for atomic species  1
likely does not contain the needed atomic wavefunctions
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


SCF.in:

&control
  calculation = 'scf'
  prefix = 'system'
  pseudo_dir = './'
  outdir = './Out'
/
&system
  ibrav = 0
  celldm(1) =    9.37266
  nat = 8
  ntyp = 2
  ecutwfc=60.0
  lspinorb = .true.
  noncolin = .true.
  occupations = 'smearing', smearing='mv', degauss = 0.01,
  lda_plus_u=.true, lda_plus_u_kind=1,
  Hubbard_U(1)=2.5, Hubbard_J(1,1)=0.5
/
&electrons
  conv_thr = 1.1d-10
  mixing_beta = 0.5
  electron_maxstep = 2000
  startingwfc = 'atomic+random'
  diagonalization = 'david'
/
&ions
/
CELL_PARAMETERS {alat}
  1.000000000000000   0.000000000000000   0.000000000000000
  0.000000000000000   1.000000000000000   0.000000000000000
  0.000000000000000   0.000000000000000   1.000000000000000
ATOMIC_SPECIES
   U  238.02800   U_ONCV_PBE-smb_r.upf
   C   12.01060   C_ONCV_PBE_fr.upf
ATOMIC_POSITIONS crystal
U   0.000000000000000   0.000000000000000   0.000000000000000
U   0.000000000000000   0.500000000000000   0.500000000000000
U   0.500000000000000   0.000000000000000   0.500000000000000
U   0.500000000000000   0.500000000000000   0.000000000000000
C   0.500000000000000   0.500000000000000   0.500000000000000
C   0.500000000000000   0.000000000000000   0.000000000000000
C   0.000000000000000   0.500000000000000   0.000000000000000
C   0.000000000000000   0.000000000000000   0.500000000000000
K_POINTS automatic
8  8  8  0  0  0








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