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Dear QE community,</div>
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I'm using QE v7.3.1. I found that when restarting from phonon calculation, it often diverges. I'm wondering is there a way to avoid this?</div>
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<br>
</div>
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For example, 'thresh' was on the order of 1E-09 at the end of previous job. When restart, it jumps from 1E-09 to 1E-03 or 02. and |ddv_scf|^2 changed from 2E-04 to 2E+01. Due to the walltime limit on HPC cluster, I've set 'max_seconds' tag to ensure ph.x ends
cleanly. In my initial run, I already lowered alpha_mix to 0.1 and increased nmix_ph to 10 to speed up convergence.</div>
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---------------------------ph.out-------------------------------------------</div>
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iter # 19 total cpu time : 417.8 secs av.it.: 22.5</div>
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thresh= 1.794E-09 alpha_mix = 0.100 |ddv_scf|^2 = 2.307E-04</div>
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<br>
</div>
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iter # 20 total cpu time : 440.0 secs av.it.: 1.0</div>
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thresh= 1.519E-03 alpha_mix = 0.100 |ddv_scf|^2 = 2.301E-04</div>
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.</div>
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.</div>
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.</div>
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iter # 51 total cpu time : 3263.7 secs av.it.: 20.8</div>
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thresh= 1.000E-02 alpha_mix = 0.100 |ddv_scf|^2 = 1.605E+01</div>
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<br>
</div>
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iter # 52 total cpu time : 3403.6 secs av.it.: 21.0</div>
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thresh= 1.000E-02 alpha_mix = 0.100 |ddv_scf|^2 = 2.770E+01</div>
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------------------------------------------------------------------------</div>
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---------------------------ph.in-------------------------------------------</div>
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phonons of GdAuGe at q=3</div>
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&inputph</div>
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tr2_ph=1.0d-16,</div>
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prefix='GdAuGe',</div>
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outdir='./tmp/3',</div>
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fildyn='GdAuGe.dyn',</div>
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fildvscf='dvscf',</div>
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ldisp=.true.,</div>
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nq1=6, nq2=6, nq3=3,</div>
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start_q=3,</div>
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last_q=3,</div>
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recover=.true.,</div>
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alpha_mix(1) = 0.1,</div>
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nmix_ph=10,</div>
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max_seconds=13500,</div>
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/</div>
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------------------------------------------------------------------------</div>
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<br>
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Best,</div>
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Yujia</div>
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