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<p>Dear developers,</p>
<p>There are frequent problems with the "final scf" after the
convergence of a vc-relaxation with the recalculated G-vectors.<br>
In this case, the volume grows during the vc-relax by 3.5%, and
G-vectors are assigned from <br>
</p>
<p>sticks: dense smooth PW G-vecs: dense
smooth PW<br>
Min 77 38 11 1889
668 114<br>
Max 78 39 12 1891
671 118<br>
Sum 1393 685 211 34015
12039 2085</p>
<p>to:</p>
<p> sticks: dense smooth PW G-vecs: dense
smooth PW<br>
Min 78 38 11 1973
689 115<br>
Max 79 39 12 1977
693 120<br>
Sum 1417 701 211 35557
12429 2109<br>
</p>
<p>for the final scf. The final scf-calculation crashes with the
following error:<br>
</p>
<p> Error in routine ggen (78):<br>
smooth g-vectors missing !<br>
</p>
<p>Before I get told about strange input:</p>
<p> - The input is 2 atoms (LiI) in a reasonable cell (and the
vc-relax goes fine)<br>
- 10x10x10 kpoints, dense enough for an insulator</p>
<p>Furthermore, this is QE6.0 compiled with Intel. I run on 18
cores on a Cray XC40, with no command line switches.<br>
</p>
<p>If I'm doing something wrong, please let me know.<br>
But regardless, I would be happy to see the final scf in a
vc-relax being optional. As said, this is happening frequently
for all kinds of systems.<br>
I've attached input, submission script, and a (shortened for
size limitations) output file for this mentioned case.<br>
</p>
<p>Thanks a lot and best regards,</p>
<p> Leonid Kahle<br>
</p>
<p><span class="m_8221411463729769083moz-txt-tag">-- </span><br>
</p>
<p><font size="-1">Doctoral Assistant <br>
EPFL STI IMX THEOS <br>
ME-D2 1019 (Bâtiment ME) <br>
Station 9 <br>
CH-1015 Lausanne (Switzerland) </font></p>
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