[Pw_forum] Error in routine sym_rho_init_shell (4): lone vector

[Manoar Hossain]

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.giannozzi at gmail.com>
wrote:

> On Thu, Nov 30, 2017 at 3:02 PM, Manoar Hossain <manoarphy at 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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>



-- 
Manoar Hossain
Research Scholar
School of Physical Sciences
NISER, Bhubaneswar
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