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<p>Dear Natalia,</p>
<p>You are using 2 pseudos generated with two different XC
functionals. <br>
</p>
<p>The code does not know which functional to use if you don't give
proper instructions.</p>
<p>3 options (the first is the correct one, the others are
approximations you can use when you can't generate new pseudos,
for hybrids, for instance)<br>
</p>
<p>1- chose a functional (PBEsol, PBE or other) and generate both
pseudos with the same functional. the pseudos of the ps library
come with their input so it is easy to regenerate them with
different functionals with the ld1.x code.<br>
</p>
<p>2- hack the file of the pseudo with the XC you DON'T WANT and
write in its DFT field the functional description you WANT... this
is an approximation because the potential unscreening and core
states and charge where done with the "wrong" functional and you
just hope it does not make much of a difference.<br>
</p>
<p>3- specify in the system namelist the variable input_dft='XC YOU
WANT'. this overwrites the values read from the pseudo files. it
is equivalent to option 2 but it is less invasive. it is still
approximated.<br>
</p>
<p>stefano <br>
</p>
<div class="moz-cite-prefix">On 22/11/22 11:04, Levin Rojas, Natalia
wrote:<br>
</div>
<blockquote type="cite" cite="mid:bbfdad64c0644c50814ff9e995c5585e@cec.mpg.de">
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<div class="WordSection1">
<p class="MsoNormal">Dear All, <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">My name is Natalia Levin, I’m a Postdoc at
the Max Planck Institute for Chemical Energy Conversion in
Germany.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I’m using QE V.6.7MaX and trying to
optimize a supercell of Rh2O3 and I get this error message,
even if I change different parameters:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"> Error in routine set_dft_from_name
(1):<o:p></o:p></p>
<p class="MsoNormal"> conflicting values for igcx<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">How could I solve it?<o:p></o:p></p>
<p class="MsoNormal">Thank you! <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The input is here below:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">&CONTROL<o:p></o:p></p>
<p class="MsoNormal"> calculation = "vc-relax" ! cell
parameters and atoms relax<o:p></o:p></p>
<p class="MsoNormal"> <span lang="FR">forc_conv_thr =
1.00000e-03<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR"> max_seconds =
1.3e+07<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR"> </span>nstep =
100<o:p></o:p></p>
<p class="MsoNormal"> pseudo_dir =
"/home/levin-rojas/pseudopot"<o:p></o:p></p>
<p class="MsoNormal">/<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">&SYSTEM<o:p></o:p></p>
<p class="MsoNormal"> <span lang="ES-AR">a
= 4.7602<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES-AR">
c = 12.9933<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES-AR">
degauss = 0.05<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES-AR">
ecutrho = 361<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES-AR">
ecutwfc = 53<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES-AR"> </span>ibrav
= 1<o:p></o:p></p>
<p class="MsoNormal"> nat = 30<o:p></o:p></p>
<p class="MsoNormal"> nspin = 2<o:p></o:p></p>
<p class="MsoNormal"> ntyp = 2<o:p></o:p></p>
<p class="MsoNormal"> occupations = "smearing"<o:p></o:p></p>
<p class="MsoNormal"> smearing = "gaussian"<o:p></o:p></p>
<p class="MsoNormal"> starting_magnetization(1) =
2.00000e-01<o:p></o:p></p>
<p class="MsoNormal">/<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">&ELECTRONS<o:p></o:p></p>
<p class="MsoNormal"> conv_thr = 1.00000e-06<o:p></o:p></p>
<p class="MsoNormal"> electron_maxstep = 200<o:p></o:p></p>
<p class="MsoNormal"> mixing_beta = 4.00000e-01<o:p></o:p></p>
<p class="MsoNormal"> startingpot = "atomic"<o:p></o:p></p>
<p class="MsoNormal"> startingwfc = "atomic+random"<o:p></o:p></p>
<p class="MsoNormal">/<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">&IONS<o:p></o:p></p>
<p class="MsoNormal"> ion_dynamics = "bfgs"<o:p></o:p></p>
<p class="MsoNormal">/<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">&CELL<o:p></o:p></p>
<p class="MsoNormal">cell_dofree = "ibrav"<o:p></o:p></p>
<p class="MsoNormal">/<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">K_POINTS gamma<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">ATOMIC_SPECIES<o:p></o:p></p>
<p class="MsoNormal">Rh 102.90550
Rh.pbesol-spn-kjpaw_psl.1.0.0.UPF.txt<o:p></o:p></p>
<p class="MsoNormal">O 15.99940
O.pbe-n-kjpaw_psl.1.0.0.UPF.txt<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">ATOMIC_POSITIONS {angstrom}<o:p></o:p></p>
<p class="MsoNormal">Rh 0.000000000
0.000000000 4.575721000<o:p></o:p></p>
<p class="MsoNormal">Rh 2.380100000
1.374151000 8.906821000<o:p></o:p></p>
<p class="MsoNormal">Rh 0.000000000
2.748303000 0.244621000<o:p></o:p></p>
<p class="MsoNormal">Rh 0.000000000
0.000000000 11.072371000<o:p></o:p></p>
<p class="MsoNormal">Rh 2.380100000
1.374151000 2.410171000<o:p></o:p></p>
<p class="MsoNormal">Rh 0.000000000
2.748303000 6.741271000<o:p></o:p></p>
<p class="MsoNormal">Rh 0.000000000
0.000000000 1.920929000<o:p></o:p></p>
<p class="MsoNormal">Rh 2.380100000
1.374151000 6.252029000<o:p></o:p></p>
<p class="MsoNormal">Rh 0.000000000
2.748303000 10.583129000<o:p></o:p></p>
<p class="MsoNormal">Rh 0.000000000
0.000000000 8.417579000<o:p></o:p></p>
<p class="MsoNormal">Rh 2.380100000
1.374151000 12.748679000<o:p></o:p></p>
<p class="MsoNormal"><span lang="ES-AR">Rh
0.000000000 2.748303000 4.086479000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES-AR">O
1.457764000 0.000000000 3.248325000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES-AR">O
3.837864000 1.374151000 7.579425000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES-AR">O
1.457764000 2.748303000 11.910525000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES-AR">O
0.728882000 1.262460000 9.744975000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES-AR">O
3.108982000 2.636612000 1.082775000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES-AR">O
0.728882000 4.010763000 5.413875000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES-AR">O
-0.728882000 1.262460000 3.248325000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="ES-AR">O
1.651218000 2.636612000 7.579425000<o:p></o:p></span></p>
<p class="MsoNormal">O -0.728882000
4.010763000 11.910525000<o:p></o:p></p>
<p class="MsoNormal">O 3.302436000
0.000000000 9.744975000<o:p></o:p></p>
<p class="MsoNormal">O 0.922336000
1.374151000 1.082775000<o:p></o:p></p>
<p class="MsoNormal">O -1.457764000
2.748303000 5.413875000<o:p></o:p></p>
<p class="MsoNormal">O 1.651218000
2.859994000 3.248325000<o:p></o:p></p>
<p class="MsoNormal">O 1.651218000
0.111691000 7.579425000<o:p></o:p></p>
<p class="MsoNormal">O -0.728882000
1.485842000 11.910525000<o:p></o:p></p>
<p class="MsoNormal">O -1.651218000
2.859994000 9.744975000<o:p></o:p></p>
<p class="MsoNormal">O 3.108982000
0.111691000 1.082775000<o:p></o:p></p>
<p class="MsoNormal">O 0.728882000
1.485842000 5.413875000<o:p></o:p></p>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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