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<div dir="ltr" data-setdir="false">Dr. Blaha</div><div dir="ltr" data-setdir="false">sometimes, <b>semicore</b> error appears in iteration3, sometime in 6, and ... (with changing rmts).</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I tried with the struct attached here and the default init_lapw. After finalized initialization, I changed RKm=7 (and Emax=3) in case.in1c attached here, and run dstart. This time,<span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 16px;"> semicore error was appeared in the <b>first</b> iteration!</span></span></div><div dir="ltr" data-setdir="false"><span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 16px;">I have been confused why?</span></span></div><div dir="ltr" data-setdir="false">(I see that default init_lapw for above setting (<span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 16px;">RKm=7 and Emax=3)</span></span>) contains 24 kpoints. and error is appeared.</div><div dir="ltr" data-setdir="false">(In another scf with above struct (RKm=7 and Emax=1.5), default number of kpoints was 7! ). and scf ended successfully.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 16px;">May this error be dependent on the number of k-point and the number of cores in .machines file?</span></span><br></div><div dir="ltr" data-setdir="false"><span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 16px;"><span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 16px;">.machines file in two calculations contained 7 cores.</span></span><br></span></span></div>
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On Tuesday, November 14, 2023 at 03:08:50 PM GMT+3:30, Peter Blaha <peter.blaha@tuwien.ac.at> wrote:
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<div><div dir="ltr">Again, your message gets too big. You must delete the older content.<br clear="none">-------------------------------------------------------<br clear="none"><br clear="none">grep :DIS in case.scf:<br clear="none"><br clear="none">:DIS : CHARGE DISTANCE ( 0.0122755 for atom 3 spin 1) <br clear="none">0.0083335<br clear="none">:DIS : CHARGE DISTANCE ( 0.0117894 for atom 3 spin 1) <br clear="none">0.0077543<br clear="none">:DIS : CHARGE DISTANCE ( 0.0405700 for atom 1 spin 1) <br clear="none">0.0200036<br clear="none">:DIS : CHARGE DISTANCE ( 0.2010006 for atom 1 spin 1) <br clear="none">0.0741310<br clear="none">:DIS : CHARGE DISTANCE ( 0.0164221 for atom 1 spin 1) <br clear="none">0.0107305<br clear="none">:DIS : CHARGE DISTANCE ( 0.1052329 for atom 1 spin 1) <br clear="none">0.0370176<br clear="none">:DIS : CHARGE DISTANCE ( 0.0075476 for atom 1 spin 1) <br clear="none">0.0021153<br clear="none">:DIS : CHARGE DISTANCE ( 0.0848258 for atom 1 spin 1) <br clear="none">0.0300654<br clear="none">:DIS : CHARGE DISTANCE ( 0.0018758 for atom 1 spin 1) <br clear="none">0.0007564<br clear="none">:DIS : CHARGE DISTANCE ( 0.0008796 for atom 3 spin 1) <br clear="none">0.0006306<br clear="none">:DIS : CHARGE DISTANCE ( 0.0013281 for atom 3 spin 1) <br clear="none">0.0008331<br clear="none"><br clear="none">after iteration 3, the semicore error is appeared for rkm=7.<br clear="none">------------------------------------------------------------------<br clear="none"><br clear="none">Nobody knows what you were sending. Is this from the RKM=6 calculation ?<br clear="none"><br clear="none">You have done a scf with RKmax=6. This should be saved.<br clear="none"><br clear="none">Then you have an empty scffile, and you should increase RKmax to 7 and <br clear="none">run the scf.<br clear="none">If the error occurs after iteration 3, we expect to see exactly 3 lines.<br clear="none"><br clear="none">???<br clear="none">Did you ever save the rkm6 results ?<br clear="none"><br clear="none">restore them in a new directory, increase rkmax and then run_lapw.<br clear="none">When it crashes, show us :dis.<div class="yqt7996984097" id="yqtfd93145"><br clear="none"><br clear="none">-- <br clear="none">--------------------------------------------------------------------------<br clear="none">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">Phone: +43-1-58801-165300<br clear="none">Email: <a shape="rect" ymailto="mailto:peter.blaha@tuwien.ac.at" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a> WIEN2k: <a shape="rect" href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a><br clear="none">WWW: <a shape="rect" href="http://www.imc.tuwien.ac.at" target="_blank">http://www.imc.tuwien.ac.at</a><br clear="none">-------------------------------------------------------------------------<br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div></div></div>
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