[QE-users] error when doing scf calculation with Hubbard U and in QE 7.1

None west_lifer at 163.com
Wed Sep 7 14:51:39 CEST 2022


There is an error when doing scf calculation with Hubbard U and fully relativistic norm-conserving pseudopotentials (NCPP) in QE 7.1.
 %%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine offset_atom_wfc (1):
     Mismatch between the requested and available manifolds
 %%%%%%%%%%%%%%%%%%%%%%%%
(1) First, I test scf calculation with Hubbard U and scalar relativistic NCPP, it works succefully.
(2) Then, I  test the same scf calculation with Hubbard U and fully relativistic NCPP, it reports the above error. Here, we don't add the lspinorb=.true., and noncolin=.true. parameters, the input is the same as the calculation with scalar relativistic NCPP. Just simply replace the SR-PP by FR-PP.
...............................................Here is the input parameters..........................................
&CONTROL
  calculation   = 'vc-relax'
  outdir        = 'dir'
  prefix        = 'hcp_Ru'
  pseudo_dir    = './'
  tprnfor       = .true.
  tstress       = .true.
/
&SYSTEM
  a = 2.668139862
  c = 4.270144954
  ecutwfc         = 80
  ecutrho         = 360
  ibrav           = 4
  nat             = 2
  ntyp            = 1
  occupations     = 'smearing'
  smearing        = 'mv'
  degauss         = 0.01
/
&ELECTRONS
  conv_thr         = 1.0d-8
  electron_maxstep = 100
/
&ions
  ion_dynamics      = 'bfgs'
/
&cell 
  cell_dynamics     = 'bfgs'
/


ATOMIC_SPECIES
Ru    101.07000  Ru_ONCV_PBE_fr.upf


HUBBARD {atomic}
U  Ru-4d  4.5


ATOMIC_POSITIONS {crystal}
Ru            0.6666666667        0.3333333333        0.2500000000    0   0   0
Ru            0.3333333333        0.6666666667        0.7500000000    0   0   0
K_POINTS {automatic}
 5  5  3  0 0 0
===================The attachment are the input files and error========Please chek it==================
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