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Hello all,</div>
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I'm trying to converge a phonon calculation for a noncolinear system without spin-orbit coupling, but the electric fields step doesn't seem to converge even after trying a number of things. Here is my input:</div>
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&inputph</div>
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verbosity='high'</div>
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tr2_ph=1.0d-14</div>
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prefix='nips3_nonco_U0_444'</div>
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ldisp=.true.</div>
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epsil=.false.</div>
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recover=.true.</div>
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lqdir = .true.</div>
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outdir='./tmp'</div>
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electron_phonon = 'dvscf'</div>
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fildyn = 'NiPS3.dyn.xml'</div>
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fildvscf = 'dvscf'</div>
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nq1=4, nq2=4, nq3=4,</div>
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start_q=1</div>
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last_q=1</div>
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nmix_ph=12</div>
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alpha_mix=0.2</div>
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/</div>
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<br>
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<div class="elementToProof" style="font-size: 12pt;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; color: rgb(0, 0, 0);">I've tried relaxing the unit cell with tighter parameters in my pw.x calculations
and decreasing conv_thr there as well, and I've tried this on a few versions of espresso, from 7.0 to 7.3. For all of them, the electric fields part just iterates 150 times then stops, never going below
</span><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; color: rgb(0, 0, 0);">|ddv_scf|^2 ~ 1E-09.</span></div>
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Here's one try with QE 7.3.1</div>
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...</div>
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iter # 148 total cpu time : 39144.4 secs av.it.: 29.0</div>
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thresh= 1.216E-03 alpha_mix = 0.200 |ddv_scf|^2 = 1.370E-04</div>
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iter # 149 total cpu time : 39413.5 secs av.it.: 31.6</div>
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thresh= 1.170E-03 alpha_mix = 0.200 |ddv_scf|^2 = 3.182E-05</div>
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iter # 150 total cpu time : 39706.5 secs av.it.: 35.4</div>
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thresh= 5.641E-04 alpha_mix = 0.200 |ddv_scf|^2 = 1.910E-04</div>
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End of electric fields calculation</div>
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And here's another with QE 7.2</div>
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...</div>
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iter # 148 total cpu time :155111.4 secs av.it.: 25.6</div>
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thresh= 1.246E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.546E-08</div>
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iter # 149 total cpu time :156266.3 secs av.it.: 30.2</div>
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thresh= 1.243E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.564E-08</div>
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iter # 150 total cpu time :157169.7 secs av.it.: 23.1</div>
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thresh= 1.251E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.570E-08</div>
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End of electric fields calculation</div>
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If anyone has tips I would love to hear them - I haven't done many phonon calculations before.</div>
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Best,</div>
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Miles</div>
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Miles Johnson</div>
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PhD Candidate in Applied Physics</div>
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California Institute of Technology</div>
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