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