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Hello,</div>
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I guess the error is coming from the fact that you have two different xc functionals coming from the two pseudos (PBE and PBESOL), so the program doesn't know which one to choose.</div>
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<br>
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Cheers,</div>
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Fabrizio<br>
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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 Levin Rojas, Natalia <natalia.levin@cec.mpg.de><br>
<b>Sent:</b> Tuesday, November 22, 2022 11:04 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] conflicting values for igcx</font>
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<p class="x_MsoNormal">Dear All, </p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">My name is Natalia Levin, I’m a Postdoc at the Max Planck Institute for Chemical Energy Conversion in Germany.
</p>
<p class="x_MsoNormal"> </p>
<p class="x_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:</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal"> Error in routine set_dft_from_name (1):</p>
<p class="x_MsoNormal"> conflicting values for igcx</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">How could I solve it?</p>
<p class="x_MsoNormal">Thank you! </p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">The input is here below:</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">&CONTROL</p>
<p class="x_MsoNormal"> calculation = "vc-relax" ! cell parameters and atoms relax</p>
<p class="x_MsoNormal"> <span lang="FR">forc_conv_thr = 1.00000e-03</span></p>
<p class="x_MsoNormal"><span lang="FR"> max_seconds = 1.3e+07</span></p>
<p class="x_MsoNormal"><span lang="FR"> </span>nstep = 100</p>
<p class="x_MsoNormal"> pseudo_dir = "/home/levin-rojas/pseudopot"</p>
<p class="x_MsoNormal">/</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">&SYSTEM</p>
<p class="x_MsoNormal"> <span lang="ES-AR">a = 4.7602</span></p>
<p class="x_MsoNormal"><span lang="ES-AR"> c = 12.9933</span></p>
<p class="x_MsoNormal"><span lang="ES-AR"> degauss = 0.05</span></p>
<p class="x_MsoNormal"><span lang="ES-AR"> ecutrho = 361</span></p>
<p class="x_MsoNormal"><span lang="ES-AR"> ecutwfc = 53</span></p>
<p class="x_MsoNormal"><span lang="ES-AR"> </span>ibrav = 1</p>
<p class="x_MsoNormal"> nat = 30</p>
<p class="x_MsoNormal"> nspin = 2</p>
<p class="x_MsoNormal"> ntyp = 2</p>
<p class="x_MsoNormal"> occupations = "smearing"</p>
<p class="x_MsoNormal"> smearing = "gaussian"</p>
<p class="x_MsoNormal"> starting_magnetization(1) = 2.00000e-01</p>
<p class="x_MsoNormal">/</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">&ELECTRONS</p>
<p class="x_MsoNormal"> conv_thr = 1.00000e-06</p>
<p class="x_MsoNormal"> electron_maxstep = 200</p>
<p class="x_MsoNormal"> mixing_beta = 4.00000e-01</p>
<p class="x_MsoNormal"> startingpot = "atomic"</p>
<p class="x_MsoNormal"> startingwfc = "atomic+random"</p>
<p class="x_MsoNormal">/</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">&IONS</p>
<p class="x_MsoNormal"> ion_dynamics = "bfgs"</p>
<p class="x_MsoNormal">/</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">&CELL</p>
<p class="x_MsoNormal">cell_dofree = "ibrav"</p>
<p class="x_MsoNormal">/</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">K_POINTS gamma</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">ATOMIC_SPECIES</p>
<p class="x_MsoNormal">Rh 102.90550 Rh.pbesol-spn-kjpaw_psl.1.0.0.UPF.txt</p>
<p class="x_MsoNormal">O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF.txt</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">ATOMIC_POSITIONS {angstrom}</p>
<p class="x_MsoNormal">Rh 0.000000000 0.000000000 4.575721000</p>
<p class="x_MsoNormal">Rh 2.380100000 1.374151000 8.906821000</p>
<p class="x_MsoNormal">Rh 0.000000000 2.748303000 0.244621000</p>
<p class="x_MsoNormal">Rh 0.000000000 0.000000000 11.072371000</p>
<p class="x_MsoNormal">Rh 2.380100000 1.374151000 2.410171000</p>
<p class="x_MsoNormal">Rh 0.000000000 2.748303000 6.741271000</p>
<p class="x_MsoNormal">Rh 0.000000000 0.000000000 1.920929000</p>
<p class="x_MsoNormal">Rh 2.380100000 1.374151000 6.252029000</p>
<p class="x_MsoNormal">Rh 0.000000000 2.748303000 10.583129000</p>
<p class="x_MsoNormal">Rh 0.000000000 0.000000000 8.417579000</p>
<p class="x_MsoNormal">Rh 2.380100000 1.374151000 12.748679000</p>
<p class="x_MsoNormal"><span lang="ES-AR">Rh 0.000000000 2.748303000 4.086479000</span></p>
<p class="x_MsoNormal"><span lang="ES-AR">O 1.457764000 0.000000000 3.248325000</span></p>
<p class="x_MsoNormal"><span lang="ES-AR">O 3.837864000 1.374151000 7.579425000</span></p>
<p class="x_MsoNormal"><span lang="ES-AR">O 1.457764000 2.748303000 11.910525000</span></p>
<p class="x_MsoNormal"><span lang="ES-AR">O 0.728882000 1.262460000 9.744975000</span></p>
<p class="x_MsoNormal"><span lang="ES-AR">O 3.108982000 2.636612000 1.082775000</span></p>
<p class="x_MsoNormal"><span lang="ES-AR">O 0.728882000 4.010763000 5.413875000</span></p>
<p class="x_MsoNormal"><span lang="ES-AR">O -0.728882000 1.262460000 3.248325000</span></p>
<p class="x_MsoNormal"><span lang="ES-AR">O 1.651218000 2.636612000 7.579425000</span></p>
<p class="x_MsoNormal">O -0.728882000 4.010763000 11.910525000</p>
<p class="x_MsoNormal">O 3.302436000 0.000000000 9.744975000</p>
<p class="x_MsoNormal">O 0.922336000 1.374151000 1.082775000</p>
<p class="x_MsoNormal">O -1.457764000 2.748303000 5.413875000</p>
<p class="x_MsoNormal">O 1.651218000 2.859994000 3.248325000</p>
<p class="x_MsoNormal">O 1.651218000 0.111691000 7.579425000</p>
<p class="x_MsoNormal">O -0.728882000 1.485842000 11.910525000</p>
<p class="x_MsoNormal">O -1.651218000 2.859994000 9.744975000</p>
<p class="x_MsoNormal">O 3.108982000 0.111691000 1.082775000</p>
<p class="x_MsoNormal">O 0.728882000 1.485842000 5.413875000</p>
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