On Sun, Dec 3, 2017 at 2:09 PM, Manoar Hossain <[email protected]> wrote:
Thanks for your kind reply but [...] Your first suggestion (A) is not > working, can you please enlighten me why ? > I am not a Zen master. I can just explain the origin of a problem, but if you do not read, or do not understand, my explanations, there is nothing I can do. Anyway: 1. I am 10% sure my fix works for the input data you sent a few days ago 2. The input data you just sent has the same problem: input lattice vectors that are close to hexagonal, but not exactly hexagonal > Also what is the permanent solution ? > The permanent solution is to disable symmetry with user-supplied lattice vectors. Here I attached the relevant files. > > Thanks in advance. > > > > > Regards, > > On Fri, Dec 1, 2017 at 10:03 PM, Paolo Giannozzi <[email protected]> > wrote: > >> On Thu, Nov 30, 2017 at 3:02 PM, Manoar Hossain <[email protected]> >> 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 <+39%200432%20558216>, fax +39-0432-558222 >> <+39%200432%20558222> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Manoar Hossain > Research Scholar > School of Physical Sciences > NISER, Bhubaneswar > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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