Dear Paolo, Thanks for your kind reply but
"(12.330460450=7.1189946603*sqrt(3))" ------(A) Your first suggestion (A) is not working, can you please enlighten me why ? Also what is the permanent solution ? Here I attached the relevant files. Thanks in advance. Regards, On Fri, Dec 1, 2017 at 10:03 PM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > 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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Manoar Hossain Research Scholar School of Physical Sciences NISER, Bhubaneswar
mos2_bi_relax.in
Description: Binary data
mos2_bi_relax.out
Description: Binary data
mos2_bi_CRASH
Description: Binary data
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