The ABINIT Users Mailing List ( CLOSED )

[David Waroquiers <david.waroquiers@uclouvain.be>]

Hello,

I guess you are using band/FFT parallelism and that you are using 32
processors with npband 32 or something like that ? (next time provide
your input file, it's easier to see where the problem might be).
In this way of parallelization, one has to use the MPI_IO capabilities
of ABINIT to read the wavefunctions. The problem is that it has been
implemented in ABINIT but not (yet ?) in cut3d.
At the moment, one way to avoid this problem is to run in sequential.
Maybe you can try to converge your wavefunction with bands/FFT
parallelisation and then run again a calculation in sequential by just
reading the wavefunction and writing it (just put nstep 1). Maybe
someone could confirm that ?

Hope it helps you ..

On Wed, 2009-10-14 at 16:51 +0200, Philip Murphy wrote:
> Dear abinit developers,
> 
> While trying to process a wavefunction file with the latest version of 
> abinit's
> cut3d, I get the following message:
> 
> rwwf : BUG -
>  Reading option of rwwf. One should have npw=npw1
>  However, npw= 3097, and npw1=99133.
>  Action : contact ABINIT group.
> 
> 
> There is nothing out of the ordinary in the way I generated the WF file: a 
> self
> consistent calculation of a supercell with only kpt 0.0 0.0 0.0. I have 
> tried
> with and without time reversal symmetry, to no avail.
> 
> It seems an odd error, since I am not performing an RF calculation at all, 
> and
> npw1 shouldn't be of any consequence.
> 
> Please help.
> 
> Kind regards,
> Philip Murphy
-- 
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David Waroquiers, Phd Student
European Theoretical Spectroscopy Facility (ETSF)
Unité de Physico-Chimie et de Physique des Matériaux (PCPM)
Université Catholique de Louvain (UCL)
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