[Pw_forum] Symmetry Related Error

[John Shin]

Thank you for your answers and for your patience, I realize my errors were
rather elementary.

Best,
John Shin

On Thu, Mar 12, 2015 at 2:12 AM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> To complete my previous message, I’ve just realised that there is for sure
> another problem with your input,
> not necessarily related to the error you find but that for sure would give
> you problems at running time:
> the atomic positions you give are in crystal coordinates so lot of atoms
> are overlapping. For example,
> just look at the first pair:
>    Co      0.000000000    0.000000000    0.000000000
>    Co      0.000000000    0.000000000    1.000000000
>
> Your unit cell contains a Co atom at the origin and its periodic replica
> along the third lattice vector,
> but the latter must NOT given in input because periodic boundary
> conditions already take it into account.
> In this respect, or if you want to build a primitive unit cell, so all the
> atoms equivalent to a given one MUST be
> deleted, or in crystal coordinates dei cannot differ by integers in any
> directions.
>
> So the atoms
>    Co      0.000000000    0.000000000    1.000000000
>    Co      0.000000000    1.000000000    0.000000000
>    Co      0.000000000    1.000000000    1.000000000
>    Co      1.000000000    0.000000000    0.000000000
>    Co      1.000000000    0.000000000    1.000000000
>    Co      1.000000000    1.000000000    0.000000000
>    Co      1.000000000    1.000000000    1.000000000
> ARE ALL EQUIVALENT to the first one because their positions differ by a
> reciprocal lattice vector independently on the
> crystal lattice (the positions are in crystal coordinates)!!!!
>
> Giovanni
>
> > On 12 Mar 2015, at 03:04, John Shin <joyshin at ucsc.edu> wrote:
> >
> > Hello,
> >
> > I am an undergraduate learning how to use Quantum Espresso. I get the
> following error when running my input (which I've attached):
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > task #         0
> > from set_sym_bl : error #         1
> > some problem with symmetries
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > Any help would be greatly appreciated.
> >
> > Best,
> > John Shin
> >
> > <Co4(OH)6Cl2_2.pw.in>_______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
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>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
>
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