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Hi everyone,</div>
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I was doing a nscf calculation for monolayer MoS2. Given below is my input script. The output file has set electron_maxstep = 150, scf_must_converge = .true. And Error in routine c_bands (1): too many bands are not converged. What could be the problem ?<br>
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&CONTROL
<div class="ContentPasted1"> calculation = 'nscf'</div>
<div class="ContentPasted1"> etot_conv_thr = 2.4000000000d-04</div>
<div class="ContentPasted1"> forc_conv_thr = 1.0000000000d-04</div>
<div class="ContentPasted1"> outdir = './out/'</div>
<div class="ContentPasted1"> prefix = 'aiida'</div>
<div class="ContentPasted1"> pseudo_dir = './pseudo/'</div>
<div class="ContentPasted1"> tprnfor = .true.</div>
<div class="ContentPasted1"> tstress = .true.</div>
<div class="ContentPasted1"> verbosity = 'high'</div>
<div class="ContentPasted1">/</div>
<div class="ContentPasted1">&SYSTEM</div>
<div class="ContentPasted1"> degauss = 1.4699723600d-02</div>
<div class="ContentPasted1"> ecutrho = 2.8000000000d+02</div>
<div class="ContentPasted1"> ecutwfc = 3.5000000000d+01</div>
<div class="ContentPasted1"> ibrav = 0</div>
<div class="ContentPasted1"> nat = 24</div>
<div class="ContentPasted1"> nosym = .false.</div>
<div class="ContentPasted1"> ntyp = 2</div>
<div class="ContentPasted1"> occupations = 'smearing'</div>
<div class="ContentPasted1"> smearing = 'cold'</div>
<div class="ContentPasted1">/</div>
<div class="ContentPasted1">&ELECTRONS</div>
<div class="ContentPasted1"> conv_thr = 4.8000000000d-09</div>
<div class="ContentPasted1"> electron_maxstep = 150</div>
<div class="ContentPasted1"> scf_must_converge = .true</div>
<div class="ContentPasted1"> mixing_beta = 4.0000000000d-01</div>
<div class="ContentPasted1">/</div>
<div class="ContentPasted1">&IONS</div>
<div class="ContentPasted1">/</div>
<div class="ContentPasted1">ATOMIC_SPECIES</div>
<div class="ContentPasted1">Mo 95.96 Mo_ONCV_PBEsol-1.0.upf</div>
<div class="ContentPasted1">S 32.065 s_pbesol_v1.4.uspp.F.UPF</div>
<div class="ContentPasted1">ATOMIC_POSITIONS crystal</div>
<div class="ContentPasted1">Mo 0.1250000000 0.1250000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.3105000000 0.1250000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.4395000000 0.1250000000 0.0000000000
</div>
<div class="ContentPasted1">Mo 0.1250000000 0.3750000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.3105000000 0.3750000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.4395000000 0.3750000000 0.0000000000
</div>
<div class="ContentPasted1">Mo 0.1250000000 0.6250000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.3105000000 0.6250000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.4395000000 0.6250000000 0.0000000000
</div>
<div class="ContentPasted1">Mo 0.1250000000 0.8750000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.3105000000 0.8750000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.4395000000 0.8750000000 0.0000000000
</div>
<div class="ContentPasted1">Mo 0.6250000000 0.1250000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.8105000000 0.1250000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.9395000000 0.1250000000 0.0000000000
</div>
<div class="ContentPasted1">Mo 0.6250000000 0.3750000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.8105000000 0.3750000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.9395000000 0.3750000000 0.0000000000
</div>
<div class="ContentPasted1">Mo 0.6250000000 0.6250000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.8105000000 0.6250000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.9395000000 0.6250000000 0.0000000000
</div>
<div class="ContentPasted1">Mo 0.6250000000 0.8750000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.8105000000 0.8750000000 0.0000000000
</div>
<div class="ContentPasted1">S 0.9395000000 0.8750000000 0.0000000000
</div>
<div class="ContentPasted1">K_POINTS automatic</div>
<div class="ContentPasted1">4 6 6 0 0 0</div>
<div class="ContentPasted1">CELL_PARAMETERS angstrom</div>
<div class="ContentPasted1"> 24.6000000000 0.0000000000 0.0000000000</div>
<div class="ContentPasted1"> 0.0000000000 12.6000000000 0.0000000000</div>
<div class="ContentPasted1"> 0.0000000000 0.0000000000 15.0000000000</div>
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Regards</div>
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Yihao</div>
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