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

[Lorenzo Paulatto]

Hello Maria, PAW os a generalisation of USPP, and it is not implement either.
Kind regards 

On August 14, 2024 12:17:31 PM GMT+02:00, "Maria Francisca Coelho Queirós" <up201805084 at edu.fc.up.pt> wrote:
>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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