[Wien] 'LOPW' - Plane waves exhausted

irst > >> FBK - Fondazione Bruno Kessler > >> > >> ___ > >> 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/20120502/5f686b35/attachment.htm>

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[Wien] 'LOPW' - Plane waves exhausted

Thanks for the fast reply! As suggested I tested using LAPW instead of APW+lo first (changed all switches to 0 in case.in1_st) but it didn't work. I have LO terms for d-levels and tested changing to LAPW only for them (see below) - no success either... here is the content of my .in1_st file (lines

[Wien] 'LOPW' - Plane waves exhausted

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[Wien] 'LOPW' - Plane waves exhausted

Dear Wien2k users, I am having a problem with a supercell calculation: - I am running wien version 11.1 (Release 14/6/2011) on a Intel XEON X5650 @ 2.67Ghz (2 Processors), 24Gb RAM with operating system Ubuntu 64bit, fortran compiler ifort 11.1.073 and math libraries R_LIB (LAPACK+BLAS): -lmkl_la

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[Wien] 'LOPW' - Plane waves exhausted

It could be that there is some error in your file. One test might be to use LAPW instead of APW+lo and see if that runs (a single iteration). If it does then your structure is OK. Please check the UG if you are unclear what to change in case.in1 Some comments that might be helpful: I believe that