[Pw_forum] wrong total_weight error with matdyn

Paolo Giannozzi giannozz at democritos.it
Tue Sep 11 15:46:48 CEST 2012

On Tue, 2012-09-11 at 15:22 +0200, Thomas Gruber wrote:

> I looked in the PW_forum and found two threads, but they had no solutions:
> http://www.democritos.it/pipermail/pw_forum/2008-November/010604.html
> http://www.democritos.it/pipermail/pw_forum/2011-March/019851.html

but there is a hint:
"try to increase the VERY VERY SAFE RANGE to 3 times nr1,nr2,nr3"
(search for it in file matdyn.f90)

> and the only strange thing I found is that it is identified as cubic. 

this just means that the symmetry group is a subgroup of a cubic group
and not of an hexagonal group. This has been removed in recent versions,
by the way

Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

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