Dear Min Wu, > >It seems i have found the problem. It's not the problem of the >xcoordcrys. I set it as .true. and the polarization vectors are (0,0,1) >and >(0,1,0). The xray k vector is the default value (1,0,0). >BTW, can we use the same vector for polarization and xay k moment? >e.g. Both of them are (1,0,0). Is it OK?
Of course epsilon and k MUST be ortogonal otherwise what you are doing is meaningless. If you calculate the dipolar part only then the k-vector is not used and can take any value. > >The problem i found is that i set the "cut_occ_states" = .true. >Then it cut all the occupied state that i expected to see. >When i reset it to .false., i saw the expected peak. > Maybe your ef_r is not in the correct units... Of course you put the Fermi level in the presence of a core-hole, don't you ? >I have another problem, what does the "ef_r" do in the calculation? >For instance, i got fermi level of -5 eV with scf calculation. >The i set ef_r= -5/13.6 Ry. Then, in the calculated xspectra data, >where is >the Fermi level? It is ajusted to 0 eV, or still is the -5 eV? > zero, the energies are simply shifted. M. -- * * * * Matteo Calandra, Charge de Recherche (CR1) Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris Universit? Pierre et Marie Curie, tour 16, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra
