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<div>Dear Sir,</div><div><br></div><div>It is Wien2k_17.1.</div><div>doss files are empty and optical files are written!</div><div><br></div><div><g class="gr_ gr_388 gr-alert gr_gramm gr_inline_cards gr_run_anim Grammar only-ins doubleReplace replaceWithoutSep" id="388" data-gr-id="388">log</g> file is:</div><div><br></div><div>Fri Feb 16 19:19:05 IST 2018> (x) lapw lapw1 -p<br>Fri Feb 16 19:20:59 IST 2018> (x) lapw lapw2 -qtl -p -hf<br>Fri Feb 16 19:21:01 IST 2018> (x) lapw tetra -p<br>Fri Feb 16 19:21:02 IST 2018> (x) lapw1 -p<br>Fri Feb 16 19:22:55 IST 2018> (x) lapw2 -p -fermi -hf<br>Fri Feb 16 19:22:58 IST 2018> (x) lapw optic -p<br>Fri Feb 16 19:24:30 IST 2018> (x) lapw joint -p<br><div>Fri Feb 16 19:24:38 IST 2018> (x) lapw kram -p</div><div><br></div><div><br></div></div><div>below is a detailed error from job.err file (from job.out, I see "tetra tetra.def failed" error only):<br></div><div><br></div><div> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br><b>FERMI - Error</b><br><g class="gr_ gr_110 gr-alert gr_spell gr_inline_cards gr_run_anim ContextualSpelling" id="110" data-gr-id="110">forrtl</g>: severe (24): end-of-file during read, unit 4, file /home/chin/wien_data/must/test.qtl<br>Image PC Routine Line Source <br>tetra 00000000004956AE Unknown Unknown Unknown<br>tetra 0000000000494146 Unknown Unknown Unknown<br>tetra 0000000000453492 Unknown Unknown Unknown<br>tetra 0000000000416E8C Unknown Unknown Unknown<br>tetra 00000000004163AC Unknown Unknown Unknown<br>tetra 0000000000432814 Unknown Unknown Unknown<br>tetra 0000000000405819 MAIN__ 219 tetra.f<br>tetra 000000000040320C Unknown Unknown Unknown<br>libc.so.6 0000003FF541ECDD Unknown Unknown Unknown<br>tetra 0000000000403109 Unknown Unknown Unknown<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br><b>FERMI - Error</b><br> OPTIC END<br> OPTIC END<br> OPTIC END<br> OPTIC END<br> OPTIC END<br> OPTIC END<br> OPTIC END<br> OPTIC END<br>JOINT DOS END<br></div><div><br></div>
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On Friday 16 February 2018, 7:15:00 PM IST, tran@theochem.tuwien.ac.at <tran@theochem.tuwien.ac.at> wrote:
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<div><div dir="ltr">Which version of WIEN2k are you using?<br clear="none"><br clear="none">On Friday 2018-02-16 14:31, chin Sabsu wrote:<br clear="none"><br clear="none">>Date: Fri, 16 Feb 2018 14:31:16<br clear="none">>From: chin Sabsu <<a shape="rect" ymailto="mailto:chinsabsu@yahoo.in" href="mailto:chinsabsu@yahoo.in">chinsabsu@yahoo.in</a>><br clear="none">>Reply-To: A Mailing list for WIEN2k users <<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">>To: A. Mailing List for WIEN2k Users <<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">>Subject: [Wien] query for -hf with lapw2 for properties<div class="yqt5219573000" id="yqtfd01909"><br clear="none">><br clear="none">>Dear Wien2k Tran Sir and others,<br clear="none">><br clear="none">>Do we need to put -hf switch with "x lapw2" when calculating the optical and<br clear="none">>doss properties from YS-PBE0?<br clear="none">>Without -hf I got optical and DOSs without any error but when I use -hf with<br clear="none">>lapw2 I am getting an error:<br clear="none">><br clear="none">> LAPW1 END<br clear="none">> LAPW1 END<br clear="none">> LAPW1 END<br clear="none">>FERMI - Error<br clear="none">> LEGAL END TETRA<br clear="none">> LAPW1 END<br clear="none">> LAPW1 END<br clear="none">> LAPW1 END<br clear="none">>FERMI - Error<br clear="none">> OPTIC END<br clear="none">> OPTIC END<br clear="none">> OPTIC END<br clear="none">>JOINT DOS END<br clear="none">><br clear="none">>However, properties respective files are generated.<br clear="none">><br clear="none">>Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more<br clear="none">>than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8<br clear="none">>k-points in fbz file. I did not increase the k-mesh for band structure and<br clear="none">>optical properties as it takes much time (it is reported in the mailing list<br clear="none">>by someone that their calculations are taking a week to finish).<br clear="none">><br clear="none">>Thanks for any suggestions!<br clear="none">><br clear="none">>regards<br clear="none">><br clear="none">>Chin S.<br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">></div></div>_______________________________________________<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><div class="yqt5219573000" id="yqtfd16864"><br clear="none"></div></div>
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