<html>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 <degironc@sissa.it> a écrit:<br /> <blockquote type="cite" cite="5ec133b6-d166-8498-f13a-e97b9f59275b@sissa.it"> </blockquote><meta http-equiv="Content-Type" content="text/html; "><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><blockquote type="cite" cite="mid:20d3-5f36a900-7-74857900@63487644"><meta http-equiv="content-type" content="text/html; ">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 /> <fieldset class="mimeAttachmentHeader"> </fieldset><pre class="moz-quote-pre" wrap="">_______________________________________________
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