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Dear all Quantum Espresso users,</div>
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<br>
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I have some questions regarding to structure relaxation on a charged system using smearing. </div>
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<br>
</div>
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Objective: </div>
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The system I am interested in is a molecule in a cubic cell with large vacuum space. I would like to perform structure relaxation, then use the optimized atomic coordinate to perform self-consistent calculation and phonon calculation for Raman Spectrum using
the flag <b>Iraman = .true.</b>. The system has 3- charge, so I used <b>tot_charge = -3</b>.</div>
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<br>
</div>
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Problem:</div>
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In the structure relaxation calculation, I found that when I used the flag <b>occupations = 'fixed',</b> the energy didn't converged after 200 cycles. By contrast, when I used
<b>occupations = 'smearing'</b>, the energy converged without issues. I also found that
<b>occupations = 'fixed'</b> and <b>occupations = 'smearing' </b>both work in the self-consistent calculation. </div>
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<br>
</div>
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1. My first question is whether I need to use the same option of occupations (<b>occupations = 'fixed'</b> or
<b>occupations = 'smearing'</b>) for both structure relaxation and the self-consistent calculation. </div>
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<br>
</div>
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2. My second question is that what kind of output in the output file would provide a hint on why the energy didn't converged in the structure relaxation calculation when using
<b>occupations = 'fixed'.</b></div>
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<br>
</div>
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Below is my input file for relaxation: </div>
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------------------------------------------------------------------------------------------------------</div>
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&CONTROL</div>
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calculation = "relax",</div>
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prefix = "ttc",</div>
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pseudo_dir = "/home/weilunt/pseudopotential/norm_conserving/pz",</div>
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outdir = "./tmp",</div>
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/</div>
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&SYSTEM</div>
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ibrav = 1,</div>
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celldm(1) =25.0,</div>
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nat = 9,</div>
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ntyp = 3,</div>
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ecutwfc = 120.D0, </div>
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tot_charge = -3,</div>
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occupations = 'fixed',</div>
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! occupations = 'smearing',</div>
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! degauss = 0.02,</div>
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/</div>
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&ELECTRONS</div>
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conv_thr = 1.D-8,</div>
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mixing_beta = 0.7,</div>
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electron_maxstep = 200,</div>
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/</div>
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&IONS</div>
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/</div>
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ATOMIC_SPECIES</div>
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S 32.070 S.pz-hgh.UPF</div>
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N 14.007 N.pz-hgh.UPF</div>
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C 12.010 C.pz-hgh.UPF</div>
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ATOMIC_POSITIONS (angstrom)</div>
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S 0.0000 -1.2375 0.0000</div>
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S -1.4289 1.2375 0.0000</div>
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S 1.4289 1.2375 0.0000</div>
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N 0.7145 0.0000 0.0000</div>
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N -0.7145 0.0000 0.0000</div>
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N 0.0000 1.2375 0.0000</div>
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C 0.0000 -0.4125 0.0000</div>
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C -0.7145 0.8250 0.0000</div>
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C 0.7145 0.8250 0.0000</div>
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<br>
</div>
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K_POINTS (automatic)</div>
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1 1 1 0 0 0</div>
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----------------------------------------------------------------------------</div>
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<br>
</div>
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3. I performed the self-consistent calcualtion using <b>nbnd = 40</b> at the à point for both
<b>occupations = 'fixed' </b>and <b>occupations = 'smearing'</b> and compared the band energy. I found that the band energy are quite different in these two cases. Are they supposed to have huge difference? Below is the output for these two cases:</div>
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---------------------------------------------------------------------------- <b>
occupations = 'fixed'</b></div>
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k = 0.0000 0.0000 0.0000 (189047 PWs) bands (ev):</div>
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<br>
</div>
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-21.3134 -18.2350 -18.2296 -14.3475 -14.3259 -13.4357 -10.5406 -10.5270</div>
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-9.6984 -7.4329 -6.8305 -5.2388 -5.2188 -4.7928 -4.7839 -4.4779</div>
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-2.2839 -2.2721 -1.7952 -1.7650 -1.7571 -1.4256 -1.3879 -1.3618</div>
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-1.0115 -0.1342 -0.0938 -0.0671 -0.0246 -0.0065 0.3019 0.7790</div>
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0.8220 0.8520 0.8662 0.8663 0.9333 0.9548 1.0616 1.2307</div>
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<br>
</div>
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highest occupied, lowest unoccupied level (ev): -1.3618 -1.0115</div>
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---------------------------------------------------------------------------- </div>
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---------------------------------------------------------------------------- <b>occupations = 'smearing'</b></div>
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k = 0.0000 0.0000 0.0000 (189047 PWs) bands (ev):</div>
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<br>
</div>
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-43.8773 -33.1465 -33.1425 -30.7223 -29.4208 -29.4170 -28.8619 -28.0248</div>
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-21.0563 -21.0516 -17.6879 -17.6845 -10.4974 -10.0052 -10.0041 -7.0735</div>
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-7.0715 -5.6177 -5.6166 -5.1731 -4.8122 -3.1190 -1.6271 -1.2365</div>
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-1.1549 -1.1531 -1.0476 -1.0205 -0.7347 -0.6855 -0.6690 -0.6576</div>
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-0.6294 -0.3364 -0.0832 0.1631 0.1694 0.1843 0.2041 0.2461</div>
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<br>
</div>
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the Fermi energy is -1.2926 ev</div>
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---------------------------------------------------------------------------- </div>
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<br>
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Thank you very much for your help and time in advance,</div>
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<br>
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Weilun Tang</div>
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<br>
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Department of Materials Science and Engineering</div>
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Iowa State University </div>
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