Dear Maria,
if it's epsilon infinity you are interested in, the phonon code should
calculate it with USPP or PAW, you could could use the electric enthalpy
(see e.g. https://aiida-vibroscopy.readthedocs.io/).
nicola
On 14/08/2024 12:25, Lorenzo Paulatto wrote:
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" <[email protected]> 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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----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
