<div dir="ltr">There was a bug (found by Andrea Dal Corso)
in the atomic code: the testing of PAW sets was broken since v.6.5. Please see <a href="https://gitlab.com/QEF/q-e/-/merge_requests/1664">https://gitlab.com/QEF/q-e/-/merge_requests/1664</a>. Thank you for reporting this<br><div><br></div><div>Paolo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 24, 2021 at 10:32 AM Chiara Biz <<a href="mailto:chiara.biz@magnetocat.com">chiara.biz@magnetocat.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear QE team,<br></div><div><br></div><div>we would like to seek your expertise to solve our problem (we already looked at Prof. Giannozzi's notes, online material and mailing list). We are compiling pseudopotentials for OPTB86B functional: we are using the Da Corso's inputs for PBE and, with very minor or no tweaking, we are able to generate relevant USPPs suitable for our study. <b>Such generated USPPs behave well and they pass all the testing with smooth (and remarkable) accuracy.</b><br></div><div><br></div><div>We saw that Da Corso used the same input for USPP and PAW generation (from the website), just modifying the keyword lpaw=.true, so we did the same, but <b>our PAW PPs do not pass the testing, </b>reporting non-existing radial nodes for some orbitals("Warning: n=1, l=0 expected 0 nodes, found *") and failure of obtain consistency ("Zero norm: self consistency problem; state") (see attached files for Mn).<br></div><div><br></div><div>Funny thing is that we also tested the published A. DaCorso's PAW PPs using the same methodology and <b>they DO NOT pass the test</b> (like ours). The published USPPs, instead, pass all tests (like ours).<br></div><div><br></div><div>What is the problem here? Are we doing something wrong? Is there a bug in the ld1.x for the testing of PAW (seems plausible)?<br></div><div><br></div><div>Many thanks for the attention, best regards<br></div><div>Chiara<br></div><div> <br></div><div><br></div><div><a href="http://www.magnetocat.com" target="_blank"><img src="cid:17d86499bbdc204bfcc1" id="gmail-m_-5919819004966397792B3E8908F-1A64-4D62-966A-72215286CFAD" width="150"></a><br></div><div><span style="font-size:13px">MagnetoCat SL</span><span style="font-size:13px"></span><br></div><div><span style="font-size:13px">Calle General Polavieja 9, 3 Izq</span><span style="font-size:13px"></span><br></div><div><span style="font-size:13px">03012 Alicante, Spain</span><span style="font-size:13px"></span><br></div><div>T<span style="font-size:13px">el. +34 865593094</span><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>