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<p>Extrapolation is not interpolation.</p>
<p>kind regards<br>
</p>
<div class="moz-cite-prefix">On 14/10/2023 12:48, Priyanka A J, Res.
Associate, Dept. of Physics, IIT (BHU) via users wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAM5grQtBC2wBLxgiqUnUMRSFiGG0vSqz6QKgVeH_nJyXhg3vWQ@mail.gmail.com">
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<div>Dear Quantum espresso users</div>
<div>I am getting this error in hse calculations</div>
<div>"ask # 1<br>
from read_namelists : error # 1<br>
bad line in namelist &system: "
x_gamma_interpolation = .true." (error could be in the
previous line)"</div>
<div>My input file is:</div>
<div>&CONTROL<br>
calculation = 'scf'<br>
etot_conv_thr = 8.0000000000d-05<br>
forc_conv_thr = 1.0000000000d-04<br>
outdir = './out/'<br>
prefix = 'aiida'<br>
pseudo_dir = './pseudo/'<br>
tprnfor = .true.<br>
tstress = .true.<br>
verbosity = 'high'<br>
/<br>
&SYSTEM<br>
degauss = 1.4699723600d-02<br>
ecutrho = 7.2000000000d+02<br>
ecutwfc = 9.0000000000d+01<br>
ibrav = 0<br>
nat = 40<br>
ntyp = 3<br>
nspin = 2<br>
nbnd = 140<br>
input_dft = 'hse'<br>
nqx1 = 1, nqx2 = 1, nqx3 = 1<br>
x_gamma_interpolation = .true.<br>
exxdiv_treatment = 'gygi-baldereschi'<br>
nosym = .true., noinv = .true<br>
starting_magnetization(1) = 1.0000000000d-01<br>
starting_magnetization(2) = 1.0000000000d-01<br>
starting_magnetization(3) = 1.0000000000d-01<br>
/<br>
<br>
&ELECTRONS<br>
conv_thr = 1.0000000000d-05<br>
mixing_beta = 4.0000000000d-01<br>
diagonalization = 'cg'<br>
/<br>
<br>
K_POINTS automatic<br>
3 3 3 0 0 0<br>
ATOMIC_SPECIES<br>
Sn 118.71000 sn_pbesol_v1.4.uspp.F.UPF<br>
Cs 132.90545 cs_pbesol_v1.uspp.F.UPF<br>
I 126.90447 I.pbesol-n-kjpaw_psl.0.2.UPF<br>
<br>
ATOMIC_POSITIONS {angstrom}<br>
Sn 6.142741 6.142741 6.142741<br>
Sn 0.000000 6.142741 0.000000<br>
Sn 6.142741 0.000000 0.000000<br>
Sn 0.000000 0.000000 6.142741<br>
Cs 0.000000 0.000000 0.000000<br>
Cs 6.142741 0.000000 6.142741<br>
Cs 0.000000 6.142741 6.142741<br>
Cs 6.142741 6.142741 0.000000<br>
I 11.598723 5.698252 2.949007<br>
I 0.686758 6.587229 9.336474<br>
I 6.829499 6.587229 9.091747<br>
I 5.455982 5.698252 3.193734<br>
I 0.686758 11.840992 3.193734<br>
I 11.598723 0.444489 9.091747<br>
I 5.455982 0.444489 9.336474<br>
I 6.829499 11.840992 2.949007<br>
I 2.949007 11.598723 5.698252<br>
I 9.336474 0.686758 6.587229<br>
I 9.091747 6.829499 6.587229<br>
I 3.193734 5.455982 5.698252<br>
I 3.193734 0.686758 11.840992<br>
I 9.091747 11.598723 0.444489<br>
I 9.336474 5.455982 0.444489<br>
I 2.949007 6.829499 11.840992<br>
I 5.698252 2.949007 11.598723<br>
I 6.587229 9.336474 0.686758<br>
I 6.587229 9.091747 6.829499<br>
I 5.698252 3.193734 5.455982<br>
I 11.840992 3.193734 0.686758<br>
I 0.444489 9.091747 11.598723<br>
I 0.444489 9.336474 5.455982<br>
I 11.840992 2.949007 6.829499<br>
I 2.984021 2.984021 2.984021<br>
I 9.301461 9.301461 9.301461<br>
I 3.158720 9.301461 9.126761<br>
I 9.126761 2.984021 3.158720<br>
I 9.301461 9.126761 3.158720<br>
I 2.984021 3.158720 9.126761<br>
I 9.126761 3.158720 9.301461<br>
I 3.158720 9.126761 2.984021<br>
<br>
CELL_PARAMETERS angstrom<br>
12.285500000 0.0000000000 0.0000000000<br>
0.0000000000 12.285500000 0.0000000000<br>
0.000000000 0.0000000000 12.285500000</div>
<div>EOF</div>
<div>Regards</div>
<div>Priyanka<br>
</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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