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<p>> <span>All Hubbard atoms must be listed first in the ATOMIC_POSITIONS card of PWscf</span></p>
<p><br>
</p>
<p>This means the following:<br>
</p>
<p><br>
</p>
<p></p>
<div>ATOMIC_POSITIONS {angstrom}</div>
<div>
<div>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</div>
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</div>
<p></p>
<p><br>
</p>
<p>HTH<br>
</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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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> Friday, September 22, 2023 6:51:39 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Regarding error in hp.x calculation</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>Dear Quantum espresso users</div>
<div>I was trying to run the hp.x command and got the error "WARNING! All Hubbard atoms must be listed first in the ATOMIC_POSITIONS card of PWscf" and program terminated.</div>
<div>My input file is:<br>
</div>
<div><br>
</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>
occupations = 'smearing'<br>
smearing = 'mv'<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>
startingpot = "atomic"<br>
startingwfc = "atomic+random"<br>
/<br>
<br>
K_POINTS automatic<br>
3 3 3 0 0 0<br>
ATOMIC_SPECIES<br>
Cs 132.90545 cs_pbesol_v1.uspp.F.UPF<br>
Sn 118.71000 sn_pbesol_v1.4.uspp.F.UPF<br>
I 126.90447 I.pbesol-n-kjpaw_psl.0.2.UPF<br>
<br>
ATOMIC_POSITIONS {angstrom}<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>
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>
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<br>
HUBBARD {ortho-atomic}<br>
U Sn-5p 0.98</div>
<div>Regards</div>
<div>Priyanka<br>
</div>
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