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Greetings, <br>
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I was trying to kick on at least 1 SCF iteration within the limit of 8 hours, but now way. The system of 323 atoms was precisely prepared using w2web, I set up 32 threads with omp_global=4, but no way.</div>
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Calculation remains in parallel lapw1, than got killed.<br>
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I guess WIen2k can not do anything with such big systems on a good cluster like <a href="https://hpc.gsi.de/virgo/preface.html" id="LPlnk760530">
https://hpc.gsi.de/virgo/preface.html</a> ?<br>
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All files are here:<br>
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<a href="https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/wien2k/runs/TsOO_on_quartz_G/TsOOQg" id="LPNoLPOWALinkPreview">https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/wien2k/runs/TsOO_on_quartz_G/TsOOQg</a><br>
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Best,</div>
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Miro<br>
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