at the case.scf file In case of having doubts: grep :RTO case.scf Regards Ricardo > > I know, the problem is that using analysi I'm not finding the ROTxxx. > Where do I find the ROTxxxx? > > > >> >>> I'm in doubt, where I find the isomer shift WIEN2K? What is the exit? >> >> As this equation shows: >> >>>> IS=alpha(rho(Fe) - rho(Fe_reference). >>>> rho(): stands for the density at the nucleus >> >> the isomer shift is a difference. Hence, you cannot find it directly in >> the output. You need two calculations (two materials). The density at >> the nucleus is given by :RTOxxx. >> >> Stefaan >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
-- ------------------------------------------------- Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 924 98 59 598 2 929 06 48 Fax: 598 2 9241906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm