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<p><tt>Hi Antoine,</tt></p>
<p><tt> don't know exactly why you get this result but one thing
you can try is to set diag_thr_init</tt> ~ conv_thr/Nelec/10 so
the first diagonalization is pushed tighter (if the wfcs are
already very good it should not take too many iterations) and the
computed dr2 estimate should be more faithful<br>
</p>
<p> now diag_thr_int is 1.d-2 then updated to 6.e-9 which is
consistent with conv_thr ~6.d-5...</p>
<p> idk. you can try</p>
<p> stefano<br>
</p>
<p> <br>
</p>
<div class="moz-cite-prefix">On 14/08/20 17:09, Antoine Jay wrote:<br>
</div>
<blockquote type="cite" cite="mid:20d3-5f36a900-7-74857900@63487644">
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Dear all,<br>
<br>
I'am doing two consecutive scf calculations with exactly the same
structure and parameters by calling qe6.5 as a library (attached
output files).<br>
For the second call, I use the options:<br>
startingwfc='file' and input_rho ='rho.in'<br>
where these inputs are the converged wfc1.dat and
charge-density.dat of the first step.<br>
Here I face two problems:<br>
<br>
-I expected that the initial scf accuracy is 10^-11 as obtained at
the end of the first step, but it is only 10^-4.<br>
How is it possible to explain such a decrease? I generally loose
only 2 orders of magnitude by doing this.<br>
<br>
-Even with less scf iterations, the cpu time is greater.<br>
Is it possible that some extra memory is allocated by qe when
input rho and wfc are asked, and not desallocated?<br>
<br>
Note that until now, I have these troubles only when I use paw
pseudopotentials on big systems.<br>
<br>
Regards,<br>
<br>
Antoine Jay<br>
LAAS-CNRS<br>
Toulouse France<br>
<br>
<br>
<br>
<br>
<br>
<br>
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