The ABINIT Users Mailing List ( CLOSED )

[Gilles Zerah <gilles.zerah@cea.fr>]

Hi,

The lobpcg algorithm (wfoptalg=4) will offer (hopefully in not too 
distant a future) an other way.
In version 4.x.x (the only ones usable for production), it is not 
parallelized, but
you might want to test it on your system to see if it works (that is 
converges) and
report problems.
Note that you have to use in these versions a value of nbdblock which 
divides the
number of bands (you might want to slightly increase the number of bands).

nband/nbdblock will define the number of processors on which you will 
parallelize,
in future versions...A good value of this ratio might be less than 15 
(and the default is nband
which is too large a value in general )

Hope some success in your (numerical) experiments,

Gilles

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