On Wed, 2014-11-26 at 17:27 -0500, Lin, Yangzheng wrote: > Thanks Paolo, I got another solution too by modifying the lattice > parameters a little bit to, > > CELL_PARAMETERS (alat= 1.00000000)
unrelated to your problem: The code can in principle work with any value of the lattice parameter, but it is a good habit to use a sensible value, not 1, or the conversion factor from A to a.u., as often done for no good reason (both lattice vectors and atomic positions can be provided in a.u. or in A) > 0.000000000 5.440045000 5.440045000 > 5.440045000 0.000000000 5.440045000 > 5.440045000 5.440045000 0.000000000 > I don't know the reason, but the symmetry problem was solved. nor do I, but the code shouldn't have stopped, since the computed information on space groups is used only for printout and not for computations Paolo > > Yangzheng > > > On Wed, Nov 26, 2014 at 4:26 PM, Paolo Giannozzi > <[email protected]> wrote: > On Wed, 2014-11-26 at 13:09 -0500, Lin, Yangzheng wrote: > > > Error in routine tipo_sym (1): > > symmetry not recognized > > Does anyone know how to solve this problem? > > not really a solution but a workaround: remove the following > line > > > verbosity = 'high', > > P. > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Yangzheng Lin > > Postdoctoral Associate > > Geophysical Laboratory, Carnegie Institution for Science > > 5251 Broad Branch Rd. NW, Washington, DC 20015, USA > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
