[QE-users] Error during calculation U parameter with hp.x

[Maria Francisca Coelho Queirós]

Dear QE Members,

I have been trying to calculate the U parameter for my system (Pr2O2SO4) using hp.x. However the calculation suddenly crashes and the error reported below comes up:
   =--------------------------------------------=
                 SOLVE THE LINEAR SYSTEM
      =--------------------------------------------=

      atom #  1   q point #   1   iter #   1

     Pert. #  1: Fermi energy shift (Ry) =     9.3031E-01    -2.3327E-11
     Message from routine scale_sym_ops:
     found rotation not compatible with FFT grid
     Message from routine scale_sym_ops:
     found rotation not compatible with FFT grid
     Message from routine scale_sym_ops:
     found rotation not compatible with FFT grid
     Message from routine scale_sym_ops:
     found rotation not compatible with FFT grid
     Message from routine scale_sym_ops:
     found rotation not compatible with FFT grid
     Message from routine scale_sym_ops:
     found rotation not compatible with FFT grid
     Message from routine scale_sym_ops:
     found rotation not compatible with FFT grid
     Message from routine scale_sym_ops:
     found rotation not compatible with FFT grid

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine scale_sym_ops (8):
     incompatible FFT grid
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...



I have already checked with an example of the LiCoO2 system and it worked, without any error problem.
I attach the input files, and appreciate any help regarding this issue:
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   9.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir = './tmp'
  prefix = 'I_42m'
  pseudo_dir = '/mnt/beegfs/users/mqueiros/workdir/praseodymium'
  tprnfor = .true.
  tstress = .true.
  !verbosity = 'high'
/
&SYSTEM
  degauss =   0.001
  ecutwfc =   130
  ecutrho =   780
  ibrav = 0
  nat = 9
  nosym = .false.
  nspin = 2
  ntyp = 3
  occupations = 'smearing'
  smearing = 'mp'
  !starting_magnetization(2) =   1.0000000000d-01
  starting_magnetization(1) =   5.3846153846d-01
  !starting_magnetization(3) =   1.0000000000d-01
/
&ELECTRONS
  conv_thr =   1.8000000000d-12
  electron_maxstep = 500
  mixing_beta =   0.4
/
&ions
   ion_dynamics = 'bfgs'
!    !ion_dynamics='damp'
/
&CELL
   !cell_dynamics='damp-w'
   cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Pr     140.90765 Pr.pbe-spdfn-kjpaw_psl.1.0.0.UPF
O      15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
S      32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Pr            0.3263631214        0.3263631214        0.6527262428
Pr            0.6736368786        0.6736368786        0.3472737572
O             0.1444875385        0.7361229855        0.8806105240
O             0.7361229855        0.1444875385        0.8806105240
O             0.8555124615        0.8555124615        0.1193894760
O             0.2638770145        0.2638770145        0.1193894760
O             0.7500000000        0.2500000000        0.5000000000
O             0.2500000000        0.7500000000        0.5000000000
S             0.0000000000        0.0000000000        0.0000000000
K_POINTS automatic
8 8 6 0 0 0

CELL_PARAMETERS (angstrom)
   4.167827013  -0.000000000   0.000000000
   -0.000000000   4.167827013   0.000000000
   -2.083913507  -2.083913507   7.361906677
HUBBARD (ortho-atomic)
U Pr-4f 1.d-8

&inputhp
   prefix = 'I_42m'
   outdir = './tmp/'
   iverbosity = 1
   nq1 = 2, nq2 = 2, nq3 = 1
   conv_thr_chi = 1.0d-3
   dist_thr = 5.D-3
   alpha_mix(1)=0.1
/

I have already tried to define the values of nr1, nr2, nr3 since I read from past forum notices about problems regarding the dense FFT grids; however it did not solve the problem. I even attempted to change the pseudopotentials, also without successfull outcomes.
I would kindly appreciate any assistance regarding this matter.

Best regards,
Francisca Queirós
Department of Physics and Astronomy
Faculty of Science, University of Porto, Portugal
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