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 < [email protected]> 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 <[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 >
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