[Wien] WIEN2k_11 compilation problem(Cannot open include file 'mkl_vml.fi')

eochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what > nobody else has thought" > Albert Szent-Gyorgi > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111214/dcdb6030/attachment.htm>

[Wien] A little help with wienk in parallel mode

You cannot execute a script (run_lapw) using mpirun (actually you can, but it does not make sense). for test purposes you can run lapw0,1,2 in mpi-parallel mode by hand using: eg: x lapw0 -d(this creates lapw0.def, which is needed later on) create a file .machine0 which should contain

[Wien] A possible bug in abclm.f (of LAPWSO)

Dear Peter, I noticed a possible error in abclm.f. The old wien is correct, but the new one is not. See below. The rotation matrix should be applied only after G vectors multiplied by unit vectors b1,b2,b3. I compared this with hamilt.F where my code can reproduce your results with accuracy up

[Wien] A little help with wienk in parallel mode

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