Dear all, if I have not missed something, in the XSpectra input documentation as well as in the examples I do not understand the precise meaning of the last line after closing the &cut_occ stanza. It seems like a repetition of the K_POINTS specification in the input for pw. For instance if the latter is set to be "automatic" with "1 1 1 0 0 0" I guess it means a 1x1x1 grid in k-space with zero offset, and then I repeat the same in the XSpectra input file.
But what should I specify in the latter file if in the scf calculation with pw I use other options for K_POINTS, for instance Gamma or a list of points with weights? I hope the question is clear. Thanks for your time. Cristian -- ___________________________________________________ Cristian Degli Esposti Boschi CNR, CNISM, Unita' di Ricerca di Bologna, c/o Dipartimento di Fisica, Universita' di Bologna viale Berti-Pichat, 6/2, 40127, Bologna, Italia tel. ++39 051 2095114 fax ++39 051 2095113 e-mail: cristian.degliesposti -AT- unibo.it web: http://www.df.unibo.it/fismat/theory ___________________________________________________