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<div style="font-family:Helvetica,Arial;font-size:13px; ">Hello, </div>
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<div>I’ve been trying to conduct a spin polarized, SOC, band calculation for the fcc Heusler Co2TiGe and am then planning on using these results to compute the Berry curvature using wannier90. However, while I have been able to be successfully run the scf calculation
just fine, I’ve been having issues with achieving convergence in the band calculations. </div>
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The error message I get is:<br>
<div style="margin: 0px;"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div style="margin: 0px;"> Error in routine c_bands (1):</div>
<div style="margin: 0px;"> too many bands are not converged</div>
<div style="margin: 0px;"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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<div>I’ve checked the structure that I use multiple times using various visualization software. The magnetization per unit cell I’m getting is close with what has been obtained in experimental measurements, however, I’m unclear as to what parameters I should
adjust to achieve convergence in the non-sc part of the calculations.</div>
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<div>Here is my input file. The cutoff parameters, magnetization and electronic parameters were chosen by use of the </div>
<div><a href="https://materialscloud.org/work/tools/qeinputgenerator" style="overflow-wrap: break-word; word-wrap: break-word; word-break: break-word; -webkit-hyphens: auto;">https://materialscloud.org/work/tools/qeinputgenerator</a> tool:</div>
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<div>&CONTROL</div>
<div> calculation = 'bands'</div>
<div> outdir = './'</div>
<div> prefix = 'Co2TiGe'</div>
<div> pseudo_dir = './'</div>
<div> verbosity = 'high'</div>
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<div>&SYSTEM</div>
<div> degauss = 1.4699723600d-02</div>
<div> ecutrho = 1.0800000000d+03</div>
<div> ecutwfc = 9.0000000000d+01</div>
<div> ibrav = 2</div>
<div> nat = 4</div>
<div> nbnd = 10</div>
<div> lspinorb = .true.</div>
<div> noncolin = .true.</div>
<div> nspin = 4</div>
<div> ntyp = 3</div>
<div> celldm(1) = 11.0171</div>
<div> occupations = 'smearing'</div>
<div> smearing = 'cold'</div>
<div> starting_magnetization(1) = 2.9411764706d-01</div>
<div> starting_magnetization(2) = 1.0000000000d-01</div>
<div> starting_magnetization(3) = 4.1666666667d-01</div>
<div>/</div>
<div>&ELECTRONS</div>
<div> conv_thr = 3.2000000000d-09</div>
<div> electron_maxstep = 80</div>
<div> mixing_beta = 4.0000000000d-01</div>
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<div>ATOMIC_SPECIES</div>
<div>Co 58.9332 Co.rel-pbesol-spn-rrkjus_psl.0.3.1.UPF</div>
<div>Ge 72.61 Ge.rel-pbesol-dn-rrkjus_psl.1.0.0.UPF</div>
<div>Ti 47.88 Ti.rel-pbesol-spn-rrkjus_psl.1.0.0.UPF</div>
<div>ATOMIC_POSITIONS crystal</div>
<div>Ti 0.0000000000 0.00000000000.0000000000</div>
<div>Co -0.2500000000 0.7500000000 -0.2500000000</div>
<div>Co -0.7500000000 2.2500000000 -0.7500000000</div>
<div>Ge 0.5000000000 0.5000000000 -0.5000000000</div>
<div>K_POINTS {crystal_b}</div>
<div>6</div>
<div> 0.50 0.00 0.50 30 !X</div>
<div> 0.00 0.00 0.00 30 !G</div>
<div> 0.50 0.50 0.50 30 !L</div>
<div> 0.50 0.25 0.75 30 !W</div>
<div> 0.375 0.375 0.75 30 !K</div>
<div> 0.00 0.00 0.00 30 !G</div>
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<div>Thanks,</div>
<div>Rishi Bhandia</div>
<div>PhD student</div>
<div>Johns Hopkins University</div>
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