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Dear Priyanka,</div>
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<br>
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The error message means that you have an input variable name that is not recognized (i.e., "x_gamma_<b>inter</b>polation"). I think you probably meant "x_gamma_<b>extra</b>polation" (<a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm474" id="LPlnk289954" class="OWAAutoLink">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm474</a>).
Hope that helps.<br>
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<font style="color: rgb(136, 136, 136);"><span style="font-family: "Times New Roman", Times, serif; color: rgb(0, 0, 0);">Best,</span></font></div>
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<font style="color: rgb(136, 136, 136);"><span style="font-family: "Times New Roman", Times, serif; color: rgb(0, 0, 0);">Hsin-Yu</span><br>
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<div><span style="font-family:georgia,serif"><span style="color: rgb(102, 102, 102);"><b>Hsin-Yu Ko</b></span></span></div>
<div><span style="font-family:georgia,serif"><span style="color: rgb(102, 102, 102);">Postdoctoral Research Fellow<br>
</span></span></div>
<span style="font-family:georgia,serif"><span style="color: rgb(102, 102, 102);">Department of Chemistry and Chemical Biology<br>
</span></span><span><span style="font-family:georgia,serif"><span style="color: rgb(102, 102, 102);">Cornell University</span></span></span></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Saturday, October 14, 2023 6:48 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] REGARDING ERROR IN HSE CALCULATION</font>
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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>
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