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 <[email protected]> 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
