On Mon, 2015-03-16 at 11:34 +0100, Ludwig, Stephan wrote: > I read it is suggested to use the option "occupations=tedrahedra" > and "nosym=.true."
"occupations=tedrahedra", yes; "nosym=.true." is (sometimes) used for other purposes. If you don't understand it, don't use it. > in order to calculate DOS. Do I have to use these options just in the > nscf-run or also in the scf-rund? in the nscf run only. You shouldn't perform structural optimization with tetrahedra. > And by the way I have difficulties to understand what these options > mean. All I understand is that tedrahedra inhibits that I miss some > singularities in DOS. But I do not understand how it works. see P. E. Bloechl et al, PRB49, 16223 (1994) Paolo > > > Can anybody help me to improve my comrehension? > > > > 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
