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<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Hello QE users,<br>
I am trying to do relax followed by vc-relx calculation for a molecular crystal with QE. There are 13 polymorphic crystals. For 8 out of 13 structures, relax calculations converged with this input<br>
&CONTROL</span>
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!</div>
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calculation = 'relax'</div>
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prefix = 'polymorph'</div>
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pseudo_dir = '/home/ps0579/SSSP'</div>
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outdir = './out_ROY_R'</div>
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nstep = 150</div>
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!</div>
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/</div>
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&SYSTEM</div>
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!</div>
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ibrav = 0</div>
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nat = 216</div>
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ntyp = 5</div>
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vdw_corr = 'grimme-d3'</div>
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occupations = 'fixed'</div>
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ecutrho = 480.0</div>
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ecutwfc = 60.0</div>
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!</div>
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/</div>
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&ELECTRONS</div>
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!</div>
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conv_thr = 1e-06</div>
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electron_maxstep = 300</div>
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diagonalization = 'cg'</div>
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mixing_beta = 0.4D0</div>
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!</div>
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/</div>
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&IONS</div>
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ion_dynamics = 'bfgs'</div>
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!</div>
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/</div>
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&CELL</div>
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/</div>
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K_POINTS automatic</div>
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1 1 1 0 0 0<br>
<br>
<br>
But the convergence was not achieved for the other 5 structures and failed after a few BFGS steps, and SCF doesn't converge within 300 steps. What parameters should I change to converge? I tried increasing ecut and lowering mixing_beta and mixing_mode to local-TF,
but still, it doesn't converge.<br>
<br>
Best,</div>
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Pradip Si<br>
University of North Texas</div>
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