Dear Felix You haven't found because it is not possible... As far as I know the only case which allows for absolute (usually not very accurate) estimates of XANES peaks is the one related to gas phase molecules, with the sample mixed with a non interacting species (like CO2, e. g., in the case of C(1s)-->unoccupied states transitions) providing an appropriate reference. I do not know about XANES (i. e., xspectra.x) calculations applied to extended systems and reproducing absolute absorption values. People usually align one of the calculated peaks with its measured counterpart.
HTH Giuseppe On Monday 11 February 2013 21:57:19 Feng Tian wrote: > Dear users and developers, > I have a question about how to > do the XANES in absolute scale which can be compared to experiments. I > haven't found any tutorial for this, so could anyone give some instructions > or direction to some instructions. Thanks a lot. > > > Best > Felix -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it>
