[QE-users] Error during dielectric constant calculation with epsilon.x

[Maria Francisca Coelho Queirós]

Dear QE Members,

I have been trying to calculate the dielectric constant for my system (Pr2O2SO4) using epsilon.x.
First I performed a self consistent field calculation with the input below and then when I performed the epsilon.x calculation it crashes and the error reported below comes up:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine grid_build (1):
     USPP are not implemented
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I am making this question cause my pseudopotential are not USPP and I am not understanding if I need to use a specific type of pseudopotentials to compute the dielectric constant.

As presented below, the pseudopotentials that I used are:
  Pr   Pr.pbe-spdfn-kjpaw_psl.1.0.0.UPF
  O    O.pbe-n-kjpaw_psl.1.0.0.UPF
  S     S.pbe-n-kjpaw_psl.1.0.0.UPF

pw.x input
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   9.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir = './tmp'
  prefix = 'I_42m'
  pseudo_dir = '/home/udp/udp496661/workdir/francisca'
  tprnfor = .true.
  tstress = .true.
  !verbosity = 'high'
  !restart_mode ='restart'
/
&SYSTEM
  !degauss =   0.001
  ecutwfc =   116
  ecutrho =   696
  ibrav = 0
  nat = 9
  nosym = .TRUE.
  noinv = .TRUE.
  nspin = 2
  ntyp = 3
  occupations = 'fixed'
  !smearing ='mp'
  !starting_magnetization(2) =   5.3846153846d-01
  tot_magnetization = 4.00
  nbnd=170
/
&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   15.99940   O.pbe-n-kjpaw_psl.1.0.0.UPF
  S   32.06500   S.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
 Pr   0.3258212686999999  0.3258212686999999  0.0000000000000000
 Pr   0.6741787312999999  0.6741787312999998  0.0000000000000000
  O   0.7357114260499997  0.7357114260499997  0.5913452615999998
  O   0.1443661644499998  0.1443661644499998  0.4086547384000001
  O   0.2642885739500001  0.8556338355499997  0.9999999999999999
  O   0.8556338355499999  0.2642885739500000  0.0000000000000000
  O   0.7499999999999999  0.2499999999999999  0.4999999999999999
  O   0.2499999999999999  0.7499999999999998  0.4999999999999999
  S   0.0000000000000000  0.0000000000000000  0.0000000000000000

CELL_PARAMETERS bohr
   -3.9298119501847033    3.9298119501847033   13.8770948067625959
    3.9298119501847033   -3.9298119501847020   13.8770948067625959
    3.9298119501847033    3.9298119501847020  -13.8770948067625959
K_POINTS {crystal_b}
7
    0.0000000000        0.0000000000    0.0000000000     4.629630e-03 !Gamma
    0.0000000000        0.0000000000    0.5000000000     4.629630e-03 !X
    0.2500000000        0.2500000000    0.2500000000     4.629630e-03 !P
    0.0000000000        0.5000000000    0.0000000000     4.629630e-03 !N
    0.0000000000        0.0000000000    0.0000000000     4.629630e-03 !Gamma
    0.5000000000        0.5000000000    -0.5000000000    4.629630e-03 !M
    0.2700487101        0.7299512899    -0.2700487101    4.629630e-03 !S

epsilon.x input
&inputpp
  outdir = './tmp'
  prefix = 'I_42m'
  calculation = 'eps'
/

&energy_grid
  smeartype = "gauss"
  intersmear = 0.2
  wmin =  0.0
  wmax = 30.0
  nw = 500
/
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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