[Pw_forum] Symmetry Related Error

[Giovanni Cantele]

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
> 
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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