On Thu, Nov 30, 2017 at 3:02 PM, Manoar Hossain <manoar...@niser.ac.in> wrote:
can anybody please tell me why this is happening ? > the code recognizes hexagonal symmetry in your data. In order to symmetrize the charge density, the code needs to reorganize G-vectors in such a way that only entire shells of G-vectors are present on each processor. Since however your lattice vectors are not exactly hexagonal, the algorithm may fail in some unfortunate cases, ending up with half a shell on one processor, half a shell on another one. Unfortunately there is no easy workaround, but ... And without reducing (or changing) the lattice parameter then how one can > get rid of this error ? > ... if you specify your lattice vectors as CELL_PARAMETERS 7.1189946603 12.330460450 0.000000000 -7.1189946603 12.330460450 0.000000000 0.0000000 0.0000000 19.000000000 (12.330460450=7.1189946603*sqrt(3)) instead of CELL_PARAMETERS 7.1189946603 12.330463153 0.000000000 -7.1189946603 12.330463153 0.000000000 0.0000000 0.0000000 19.000000000 it works. As a rule, it is a good idea to use "exact" lattice vectors (by specifying ibrav, or the space group) instead of user-supplied lattice vectors whenever symmetry is important. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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