Le lundi, 14 oct 2002, à 15:06 Europe/Paris, Maurizio Mattesini a écrit :
Dear Alex, thank you for the ready answer. Below I have attached my input file. I have just one last question about the average absorption: once I havecollected all the different xmu.dat files, which is the easier way to sum them up? I'm using the same kmax, delta_k and delta_e in the XANES flag but the obtained xmu.dat files are always different in the energy meshing.In this case the average in not so straightforwad.
Maurizio,I got the same problem. One option is to accept a small energy difference as an approximation.
Otherwise, you have to interpolate.I use to interpolate on an evenly spaced grid. Although this is fairly straightforward in commercial softwares it still requires some human monitoring.
Alex, actually, it would be nice to be able to set the same energy grid for two xanes calculations on same element and different site.
Gilles