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<span>Dear developers,
</span></div><div><span>I am doing a nscf calculation of GaAs with so many k-points. </span></div><div><span>I can run the calculation if the number of k-points is 1000, and it is very fast to finish.</span></div><div><span>But when I increase to 12*12*12=1728 k-points, the program does not really run, there is no output or error.</span></div><div>I have increased the nkp in Module/parameter.f90 to 100000, it doesn't help. Increasing cpus still doesn't help.</div><div>I have attached my input. <span style="line-height: 1.6;">If you have any idea, please let me know.</span></div><div>Best,</div><div>Fanhao</div><div><span><br></span></div><div><span><div>&control</div><div> calculation = 'bands'</div><div> pseudo_dir = '../'</div><div>/</div><div>&system</div><div> ecutwfc = 60.0</div><div> ibrav = 0</div><div> nat = 2</div><div> ntyp = 2</div><div> nbnd=16</div><div>/</div><div>&electrons</div><div> electron_maxstep = 100</div><div> conv_thr = 1e-10</div><div> diago_full_acc = .true.</div><div> diago_david_ndim = 4</div><div> mixing_ndim = 8</div><div> mixing_mode = 'plain'</div><div> diagonalization = 'david'</div><div> mixing_beta = 0.7</div><div>/</div><div>CELL_PARAMETERS angstrom</div><div> 0.0 2.82675 2.82675</div><div> 2.82675 0.0 2.82675</div><div> 2.82675 2.82675 0.0</div><div>ATOMIC_SPECIES </div><div> Ga 69.723 'Ga.UPF'</div><div> As 74.9216 'As.UPF'</div><div>ATOMIC_POSITIONS crystal</div><div> Ga 0.0 0.0 0.0</div><div> As 0.25 0.25 0.25</div><div>K_POINTS crystal</div><div> 1728</div><div> 0.000000000 0.000000000 0.000000000 1.0</div><div> 0.000000000 0.000000000 0.083333333 1.0</div><div> 0.000000000 0.000000000 0.166666667 1.0</div><div> 0.000000000 0.000000000 0.250000000 1.0</div><div> 0.000000000 0.000000000 0.333333333 1.0</div><div><br></div></span></div>
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