There is no evidence that this matters. In principle one can increase CLUSTERSIZE and I once added something to dynamically do this but it did not seem to matter. Ignore it.
2011/6/3 David Tompsett <dat36 at cam.ac.uk>: > Dear All, > > I have recently compiled the latest Wien2k 11 release, but have come across > an unusual warning in case.output1 when running some larger cases (30 atoms > or more): > > :WARN :????? WARNING: Not all eigenvectors are orthogonal > ?Eigenvalue clusters in eigensolver =???????? 703??????? 2153 > 0?????????? 0?????????? 0 \ > ????????? 0?????????? 0?????????? 0?????????? 0?????????? 0 > 0?????????? 0?????????? 0?? \ > ??????? 0?????????? 0?????????? 0?????????? 0?????????? 0 > 0?????????? 0?????????? 0???? \ > ????? 0?????????? 0?????????? 0?????????? 0?????????? 0 > 0?????????? 0?????????? 0?????? \ > ??? 0?????????? 0?????????? 0?????????? 0?????????? 0?????????? 0 > 0?????????? 0???????? \ > ? 0?????????? 0?????????? 0?????????? 0?????????? 0?????????? 0 > 0?????????? 0?????????? \ > 0?????????? 0?????????? 0 > ?Gap in eigensolver =? 1.05489827340396041E-004? -1.0000000000000000 > -1.0000000000000000??? \ > ?? -1.0000000000000000?????? -1.0000000000000000 > -1.0000000000000000?????? -1.00000000000000\ > 00?????? -1.0000000000000000?????? -1.0000000000000000 > -1.0000000000000000?????? -1.00000000\ > 00000000?????? -1.0000000000000000?????? -1.0000000000000000 > -1.0000000000000000?????? -1.00\ > 00000000000000?????? -1.0000000000000000?????? -1.0000000000000000 > -1.0000000000000000????? \ > ?-1.0000000000000000?????? -1.0000000000000000 > -1.0000000000000000?????? -1.0000000000000000\ > ?????? -1.0000000000000000?????? -1.0000000000000000 > ?? Increase CLUSTERSIZE in SECLR4 > ?Seclr4(Cholesky complete (CPU)) :????????????? 17.200??? 112001.02 Mflops > ?Seclr4(Cholesky complete (WALL)) :???????????? 17.251??? 111672.48 Mflops > ?Seclr4(Transform to eig.problem (CPU)) :?????? 84.490???? 68401.62 Mflops > ?Seclr4(Transform to eig.problem (WALL)) :????? 85.192???? 67837.83 Mflops > ?Seclr4(Compute eigenvalues (CPU)) :?????????? 213.210???? 36141.22 Mflops > ?Seclr4(Compute eigenvalues (WALL)) :????????? 213.585???? 36077.74 Mflops > ?Seclr4(Backtransform (CPU)) :?????????????????? 9.500???? 28964.20 Mflops > > This warning appeared in the first iteration of the SCF cycle. I note that > the CLUSTERSIZE? is set to 600 in SECLR4, but don't understand why I see the > warning here. Does anyone know what the cause is? I am running using MPI > parallel over 24 cores. Will the parallelisation setup affect this cluster > size problem? > > Thank you, > David Tompsett. > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
