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<p><tt>6.d-9 is still too large.. it should be something like 1d-13
to aim at a smaller scf estimate.</tt></p>
<p><tt>are you really starting from the scf charge and wfcs of the
same conficuration ? <br>
</tt></p>
<p><tt>stefano</tt><br>
</p>
<div class="moz-cite-prefix">On 16/08/20 22:05, Antoine Jay wrote:<br>
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Dear Stephano,<br>
adding diago_thr_int=1.0D-8 does not change the first conv_thr
(exept the average#of iterations)<br>
As you said, the first value 1.0D-2 is detected to be too large
and is updated to 6.0D-9 so I don't see why changing manually the
first value would change something if it is already automatically
changed...<br>
<br>
Antoine Jay<br>
LAAS-CNRS<br>
Toulouse, France<br>
<br>
Le Samedi, Août 15, 2020 17:10 CEST, Stefano de Gironcoli
<a class="moz-txt-link-rfc2396E" href="mailto:degironc@sissa.it"><degironc@sissa.it></a> a écrit:<br>
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cite="5ec133b6-d166-8498-f13a-e97b9f59275b@sissa.it"> </blockquote>
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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</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</p>
<p> </p>
<div class="moz-cite-prefix">On 14/08/20 17:09, Antoine Jay wrote:</div>
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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>
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