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<div class="">Dear Quantum Espresso friends,</div>
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<div class="">I’m running a phonon calculation and all seems to run well.</div>
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<div class="">But mode 5 cannot converge:</div>
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<div class=""> Pert. # 1: Fermi energy shift (Ry) = -2.5081E-03 1.6156E-27</div>
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<div class=""> iter # 63 total cpu time : 26867.7 secs av.it.: 23.9</div>
<div class=""> thresh= 1.297E-06 alpha_mix = 0.100 |ddv_scf|^2 = 6.099E-11</div>
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<div class=""> End of self-consistent calculation</div>
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<div class=""> Convergence has been achieved </div>
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<div class=""> Representation # 5 mode # 5</div>
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<div class=""> Self-consistent Calculation</div>
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<div class=""> Pert. # 1: Fermi energy shift (Ry) = -1.7279E-02 0.0000E+00</div>
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<div class=""> iter # 1 total cpu time : 26946.8 secs av.it.: 15.7</div>
<div class=""> thresh= 1.000E-02 alpha_mix = 0.100 |ddv_scf|^2 = 3.581E-06</div>
<div class=""> kpoint 1 ibnd 99 solve_linter: root not converged 1.031E-03</div>
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<div class=""> Pert. # 1: Fermi energy shift (Ry) = -7.0043E-02 0.0000E+00</div>
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<div class=""> iter # 2 total cpu time : 27058.6 secs av.it.: 33.4</div>
<div class=""> thresh= 1.892E-04 alpha_mix = 0.100 |ddv_scf|^2 = 2.379E-04</div>
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<div class=""> Pert. # 1: Fermi energy shift (Ry) = -5.5995E-02 0.0000E+00</div>
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<div class=""> iter # 3 total cpu time : 27143.0 secs av.it.: 20.6</div>
<div class=""> thresh= 1.542E-03 alpha_mix = 0.100 |ddv_scf|^2 = 3.080E-05</div>
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<div class=""> Pert. # 1: Fermi energy shift (Ry) = -1.9838E-03 0.0000E+00</div>
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<div class=""> iter # 4 total cpu time : 27233.3 secs av.it.: 23.0</div>
<div class=""> thresh= 5.550E-04 alpha_mix = 0.100 |ddv_scf|^2 = 3.693E-06</div>
<div class=""> kpoint 1 ibnd 99 solve_linter: root not converged 4.283E-04</div>
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<div class=""> Pert. # 1: Fermi energy shift (Ry) = 3.4490E-03 0.0000E+00</div>
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<div class=""> iter # 5 total cpu time : 27335.3 secs av.it.: 28.2</div>
<div class=""> thresh= 1.922E-04 alpha_mix = 0.100 |ddv_scf|^2 = 2.869E-05</div>
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<div class=""> Pert. # 1: Fermi energy shift (Ry) = -1.0061E-02 0.0000E+00</div>
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<div class=""> iter # 6 total cpu time : 27426.0 secs av.it.: 23.5</div>
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<div class="">…</div>
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<div class=""> Pert. # 1: Fermi energy shift (Ry) = -2.7921E-02 0.0000E+00</div>
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<div class=""> iter # 98 total cpu time : 36344.4 secs av.it.: 29.4</div>
<div class=""> thresh= 1.701E-04 alpha_mix = 0.100 |ddv_scf|^2 = 6.016E-06</div>
<div class=""> kpoint 1 ibnd 99 solve_linter: root not converged 9.021E-04</div>
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<div class=""> Pert. # 1: Fermi energy shift (Ry) = 2.8328E-03 0.0000E+00</div>
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<div class=""> iter # 99 total cpu time : 36444.3 secs av.it.: 27.6</div>
<div class=""> thresh= 2.453E-04 alpha_mix = 0.100 |ddv_scf|^2 = 1.921E-05</div>
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<div class=""> Pert. # 1: Fermi energy shift (Ry) = 2.4610E-02 0.0000E+00</div>
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<div class=""> iter # 100 total cpu time : 36536.3 secs av.it.: 23.9</div>
<div class=""> thresh= 4.382E-04 alpha_mix = 0.100 |ddv_scf|^2 = 1.317E-05</div>
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<div class=""> End of self-consistent calculation</div>
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<div class=""> No convergence has been achieved </div>
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<div class="">As you might notice, the second value of Fermi energy shift remains 0.0000E+00.</div>
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<div class="">What does it mean?</div>
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<div class="">On request, I can send you the input files.</div>
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Met vriendelijke groeten,</div>
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Mit freundlichen Grüßen,</div>
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With kind regards,</div>
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Willem Offermans</div>
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Researcher Electrocatalysis SCT</div>
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VITO NV | Boeretang 200 | 2400 Mol</div>
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