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<body dir="ltr"><div dir="auto">Hello Maria, PAW os a generalisation of USPP, and it is not implement either.<br>Kind regards </div><br><br><div class="gmail_quote"><div dir="auto">On August 14, 2024 12:17:31 PM GMT+02:00, "Maria Francisca Coelho Queirós" <up201805084@edu.fc.up.pt> wrote:</div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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Dear QE Members,</div>
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I have been trying to calculate the dielectric constant for my system (Pr2O2SO4) using epsilon.x.</div>
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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:</div>
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
Error in routine grid_build (1):<br>
USPP are not implemented<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div>
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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.</div>
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As presented below, the pseudopotentials that I used are:</div>
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Pr Pr.pbe-spdfn-kjpaw_psl.1.0.0.<wbr>UPF<br>
O O.pbe-n-kjpaw_psl.1.0.0.UPF<br>
S S.pbe-n-kjpaw_psl.1.0.0.UPF</div>
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<b>pw.x input</b></div>
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&CONTROL</div>
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calculation = 'scf'<br>
etot_conv_thr = 9.0000000000d-05<br>
forc_conv_thr = 1.0000000000d-04<br>
outdir = './tmp'<br>
prefix = 'I_42m'<br>
pseudo_dir = '/home/udp/udp496661/workdir/<wbr>francisca'<br>
tprnfor = .true.<br>
tstress = .true.<br>
!verbosity = 'high'<br>
!restart_mode ='restart'<br>
/<br>
&SYSTEM<br>
!degauss = 0.001<br>
ecutwfc = 116<br>
ecutrho = 696<br>
ibrav = 0<br>
nat = 9<br>
nosym = .TRUE.<br>
noinv = .TRUE.<br>
nspin = 2<br>
ntyp = 3<br>
occupations = 'fixed'<br>
!smearing ='mp'<br>
!starting_magnetization(2) = 5.3846153846d-01<br>
tot_magnetization = 4.00<br>
nbnd=170<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.8000000000d-12<br>
electron_maxstep = 500<br>
mixing_beta = 0.4<br>
/<br>
&ions<br>
!ion_dynamics = 'bfgs'<br>
ion_dynamics='damp'<br>
/<br>
&CELL<br>
cell_dynamics='damp-w'<br>
!cell_dynamics='bfgs'<br>
/<br>
ATOMIC_SPECIES<br>
Pr 140.90765 Pr.pbe-spdfn-kjpaw_psl.1.0.0.<wbr>UPF<br>
O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF<br>
S 32.06500 S.pbe-n-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS (crystal)<br>
Pr 0.3258212686999999 0.3258212686999999 0.0000000000000000<br>
Pr 0.6741787312999999 0.6741787312999998 0.0000000000000000<br>
O 0.7357114260499997 0.7357114260499997 0.5913452615999998<br>
O 0.1443661644499998 0.1443661644499998 0.4086547384000001<br>
O 0.2642885739500001 0.8556338355499997 0.9999999999999999<br>
O 0.8556338355499999 0.2642885739500000 0.0000000000000000<br>
O 0.7499999999999999 0.2499999999999999 0.4999999999999999<br>
O 0.2499999999999999 0.7499999999999998 0.4999999999999999<br>
S 0.0000000000000000 0.0000000000000000 0.0000000000000000<br>
<br>
CELL_PARAMETERS bohr<br>
-3.9298119501847033 3.9298119501847033 13.8770948067625959<br>
3.9298119501847033 -3.9298119501847020 13.8770948067625959<br>
3.9298119501847033 3.9298119501847020 -13.8770948067625959<br>
K_POINTS {crystal_b}<br>
7<br>
0.0000000000 0.0000000000 0.0000000000 4.629630e-03 !Gamma<br>
0.0000000000 0.0000000000 0.5000000000 4.629630e-03 !X<br>
0.2500000000 0.2500000000 0.2500000000 4.629630e-03 !P<br>
0.0000000000 0.5000000000 0.0000000000 4.629630e-03 !N<br>
0.0000000000 0.0000000000 0.0000000000 4.629630e-03 !Gamma<br>
0.5000000000 0.5000000000 -0.5000000000 4.629630e-03 !M<br>
0.2700487101 0.7299512899 -0.2700487101 4.629630e-03 !S<br>
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<b>epsilon.x input</b></div>
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&inputpp<br>
outdir = './tmp'<br>
prefix = 'I_42m'<br>
calculation = 'eps'<br>
/<br>
<br>
&energy_grid<br>
smeartype = "gauss"<br>
intersmear = 0.2<br>
wmin = 0.0<br>
wmax = 30.0<br>
nw = 500<br>
/</div>
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I would kindly appreciate any assistance regarding this matter.</div>
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Best regards, </div>
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Francisca Queirós</div>
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Department of Physics and Astronomy</div>
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Faculty of Science, University of Porto, Portugal</div>
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