[Wien] Warning in lapw1

[Laurence Marks]

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.
>
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>
>



-- 
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