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<p>Hi <br>
</p>
<p>which version of the code are you using ? In the last version npk
is already set to 40000. <br>
</p>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">an easy solution could be to split the
calculation in 2 or 3 independent calculations in which you
compute a part of the k-points. <br>
</div>
<div class="moz-cite-prefix">It might be a little be awkward to
collect the results afterwards it depends, what you need them for.<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Hope this helps - greetings Pietro <br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 8/20/20 4:15 AM, Fanhao Jia wrote:<br>
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<div> <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>
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