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<div class="">Besides checking the cutoffs, you could try to lower the convergence treshold for the first scf calculation to make sure that forces and stresses are not totally crazy (actually, you should be sure they are converged with cutoffs too). Also, it
could make sense to lower the initial trust radius. If you get not so accurate forces and stresses and the amplitude for the first move of ions and cell is too big your system could end up in a crazy configuration (it moves by much in the wrong direction)
for which the scf cycle on charge density is not easy to converge.</div>
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<div class="">Best,</div>
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<div class="">Matteo</div>
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<div class="">On Feb 21, 2018, at 5:05 PM, Thomas Brumme <<a href="mailto:thomas.brumme@uni-leipzig.de" class="">thomas.brumme@uni-leipzig.de</a>> wrote:</div>
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<div bgcolor="#FFFFFF" text="#000000" class="">Dear Bibhas Manna,<br class="">
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without any inputfile we can only guess what might be wrong. The cutoffs<br class="">
seem to be a good - at least for the start; you should always check that those<br class="">
are enough for your specific calculation.<br class="">
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My guess would be: you should consider using smearing for the occupations,<br class="">
but without input... Why are you using the old 5.1 version?<br class="">
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Kind regards<br class="">
<br class="">
Thomas<br class="">
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<div class="moz-cite-prefix">On 21.02.2018 15:52, Bibhas Manna wrote:<br class="">
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<blockquote type="cite" cite="mid:CAM_TCnDK5qJxP3cffsbQsxqz9tVdMnQkoei2YOpknrj4exFbeg@mail.gmail.com" class="">
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<div class="">Dear QE users,<br class="">
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I am using PWSCF v.5.1 for vc-relaxing a graphene sheet with platinum atom adsorbed on it. The very first SCF cycle successfully converges after 18 iterations but the problem arises with the immediate next SCF cycle which is not converging even after 100 iterations.
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I am using <b class="">ecutwfc of 45 Ry</b> and<b class=""> ecutrho of 400 Ry</b> for pseudo potentials types :<br class="">
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<div class="">H.pbe-van_ak.UPF<br class="">
C.pbe-van_ak.UPF <br class="">
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<div class="">Pt.pbe-n-kjpaw_psl.0.1.UPF<br class="">
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Could anyone please suggest me what may be the wrong with my code..<br class="">
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Any help in this regard is highly appreciable.<br class="">
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Thanks and regards.<br class="">
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Bibhas Manna<br class="">
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Research Scholar<br class="">
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IIT Kharagpur, India.<br class="">
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<br class="">
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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<div class="">Matteo Cococcioni</div>
<div class="">Theory and Simulation of Materials</div>
<div class="">École Polytechnique Fédérale de Lausanne</div>
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