Dear all, we are planning to use XSpectra and therefore I would need to understand in detail the following three elemets of the input:
(1) is the energy range (xemin,xemax) referred to the Fermi energy of the preliminar scf calculation? (2) is there a special convention for the components of the wavevector and of the polarization vector? The defaults are (1,0,0) and (0,1,0); shouldn't they be orthogonal? (3) last line of input, after the $cut_occ section (question already posted on past 2/7 in this forum) 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 ___________________________________________________