[Wien] WARN: Not all eigenvectors are orthogonal, and CLUSTERSIZE parameter

[Valerio Bellini]

Dear Wien users,
I have met problems in lapw1.
I work in fine grained parallel mode, using 32 cpus, simulating a system 
composed of 20 inequivalent atoms
(with hydrogen atoms, low MT radius). The cell does not have inversion 
symmetry, and has a rather
large volume, i.e. circa 45800 (a.u.)^3.
I have put RKmax=1.8 to begin my test (for which I get 12600 APW's 
already!).
After 4 or 5 iterations, the program diverges (eventough the mixing 
parameter is not large, i.e. 0.1).
In all the iterations the program gives the warning:

:WARN :      WARNING: Not all eigenvectors are orthogonal

and in the 'output1' it suggests to increase the CLUSTERSIZE parameter 
in seclr4.F
Default value of CLUSTERSIZE is 200.

I have two questions:
1) Might this warning have something to do with the divergence of my system
2) Is there a way to judge the new value of CLUSTERSIZE, from, say, some 
input parameters, or
one should just just increase it till the warning disappears?

Thanks for your  help.
Valerio Bellini


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  Valerio Bellini
  INFM-S3 National Research Center on nanoStructures and bioSystems at Surfaces
  and Department of Physics, University of Modena and Reggio Emilia
  Via Campi 213/A, 41100 Modena, Italy.
  Phone:   ++39 059 2055301
  Fax:     ++39 059 374794
  E-mail:  bellini.valerio at unimore.it
  WWW:     http://www.s3.infm.it
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