[Wien] isomer shift
Dear users I am having trouble finding the Isomer Shift of Fe atom Could someone help me. Dr. Antonio V. of Santo
[Wien] isomer shift
I am having trouble finding the Isomer Shift of Fe atom Could someone help me. http://link.aps.org/doi/10.1103/PhysRevB.76.155118 http://link.aps.org/doi/10.1103/PhysRevB.60.4576 Stefaan
[Wien] isomer shift
DDear Antonio The isomer shift can be determined by: IS=alpha(rho(Fe) - rho(Fe_reference). rho(): stands for the density at the nucleus Additionally you need a good alpha coefficient, which converts from e/(a.u)^3 to mm/s. For complete details see: Ch. Spiel, P. Blaha, K.Schwarz: Density functional calculations on the charge-ordered and valence-mixed modification of YBaFe2O5,Phys. Rev. B 79 115123 Regards Ricardo Dear users I am having trouble finding the Isomer Shift of Fe atom Could someone help me. Dr. Antonio V. of Santo ___ 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
[Wien] isomer shift
I'm in doubt, where I find the isomer shift WIEN2K? What is the exit? DDear Antonio The isomer shift can be determined by: IS=alpha(rho(Fe) - rho(Fe_reference). rho(): stands for the density at the nucleus Additionally you need a good alpha coefficient, which converts from e/(a.u)^3 to mm/s. For complete details see: Ch. Spiel, P. Blaha, K.Schwarz: Density functional calculations on the charge-ordered and valence-mixed modification of YBaFe2O5,Phys. Rev. B 79 115123 Regards Ricardo Dear users I am having trouble finding the Isomer Shift of Fe atom Could someone help me. Dr. Antonio V. of Santo ___ 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 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] isomer shift
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] isomer shift
I know, the problem is that using analysi I'm not finding the ROTxxx. Where do I find the ROT? 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] isomer shift
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 ROT? 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
[Wien] isomer shift
I know, the problem is that using analysi I'm not finding the ROTxxx. Where do I find the ROT? :RTO (not ROT). The xxx is meant to indicate an atom number (:RTO001, :RTO002, etc.). If you don't find it by w2web, try the command line (grep :RTO001 case.scf) Stefaan
