If you cannot use the automatic grid as provided by the "automatic" option of the K_POINTS card, you can use an auxiliary program "PW/tools/kpoints.x" to produce a uniform grid of k-points in the complete Brillouin Zone.
P. On Fri, 2015-04-24 at 17:25 +0200, Ludwig, Stephan wrote: > > > > I have a question concerning the option 'automatic' for > k_point card: > > > In order to use the epsilon.x postprocessing tool I need a > uniform k-point grid. In the manual for epsilon.x > > (http://web.mit.edu/espresso_v5.0.1/i386_linux26/espresso-5.0.1/PP/Doc/eps_man.pdf) > > > it is said that the option automatic is not suitable: > > > > Epsilon.x doesn’t support the reduction of the k-points grid > into the unreducible Brillouin zone, so the previous PW runs > must be performed with a uniform k-points grid and all > k-points weights > > must be equal to each other, i.e. in the k-points card the > k-points coordinates must be given manually in crystal or alat > or bohr , but not with the automatic option. > > > > > On the other hand I read in the pw_user_guide > > (http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide.pdf) > that in order to obtain a uniform k-point grid I shall use the option > automatic: > > > > In the latter case, you should specify a uniform grid of > points. For DOS calculations you should > chooseoccupations='tetrahedra' together with an automatically > generated uniform k-point grid (card KPOINTS with option > \automatic"). > > So what is the truth? > > > > Thanks and regards > > > > Stephan Ludwig > > > > > > > _______________________________________________ > 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
