[Wien] xcrysden large multipler k-points

gt; > -- * ?* Dept of Chemistry, Pohang Univ of Sci & Tech Pohang, Republic of Korea -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120801/cba6c98d/attachment.htm>

[Wien] Repair Job

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[Wien] Repair Job

Usually, you just resubmit your job. Ideally, you can add-NI to the run_lapw runsp_lapw line. Only in the exceptional cases, where the computer crashed in mixer either during writing of case.clmsum or writing case.broyd*, one would need to cp case.clmsum_old case.clmsum (and do n

[Wien] Benchmarks -- comments please

I am benchmarking some new nodes (Intel(R) Xeon(R) CPU E5-2660 0 @ 2.20GHz) using the standard mpi Wien2k benchmark, and would be interested in comments/comparisons -- the online mpi benchmark seems to be a bit outdated. Hyperthreading is turned on (currently not under my control), and the IB is no

[Wien] v12: SRC_lapwso: init.f fix

Dear Wien2k developers, v12 of Wien2k has a "severe bug fix for LDA+U calculations with complex vorb potential" in SRC_lapwso: init.f. How severe was that bug and in which cases did it show up? What is meant by "complex vorb potential"? Best regards, Kateryna Foyevtsova P.S. For a monoclinic sy

[Wien] Benchmarks -- comments please

Addendum: apparently hyperthreading is not on, I was misled by something on a linux forum that I used to test. On Wed, Aug 1, 2012 at 9:10 AM, Laurence Marks wrote: > I am benchmarking some new nodes (Intel(R) Xeon(R) CPU E5-2660 0 @ > 2.20GHz) using the standard mpi Wien2k benchmark, and would

[Wien] Slow lapw1

While testing a vendor's cluster, I came across what might be a serious issue for future WIen2k jobs. With the latest architecture it appears that 64 cores can in fact be slower than 32, using the standard mpi test. The slowdown occurs in both PDSYGST and PDSYEVX. I do not think that this is an is

[Wien] Spin texture in reciprocal space

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