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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