Greetings, 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.
Calculation remains in parallel lapw1, than got killed. I guess WIen2k can not do anything with such big systems on a good cluster like https://hpc.gsi.de/virgo/preface.html ? All files are here: https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/wien2k/runs/TsOO_on_quartz_G/TsOOQg Best, Miro
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