A relevant paper may be http://yclept.ucdavis.edu/Publ/Bhf_SIC.pdf
Novak et al, PHYSICAL REVIEW B 67, 140403R, 2003. N.B., if anyone has the code please send it to me -- I will keep a copy (I thought I had it). Maybe it should be part of the unsupported software. On Tue, Jan 21, 2014 at 7:05 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > I don't have this SIC code, which gave better hyperfine fields for Fe > (but failed miserable for another test, so it might have been accidentally). > > Anyway, yes, try also LDA, as GGAs may behave strange at the nucleus. > > On 01/21/2014 01:56 PM, Laurence Marks wrote: >> Interesting. >> >> Maybe relevant, maybe not. I seem to remember that conventional >> functionals do not always do a great job near the nucleus, so there can >> be errors in the high angle x-ray scattering factors. Some time ago >> there was an experimental lcore which did a better job; unfortunately I >> cannot find the reference. Peter probably has the code and, at your own >> risk, you might want to try it. >> >> Beyond that you would have to change the nuclear part of the Coulomb >> integrals in lapw0.F. >> >> ______________________________ >> Laurence Marks >> Dept Mat Sci & Eng >> Northwestern University >> www.numis.northwestern.edu <http://www.numis.northwestern.edu> >> 847 491 3996 >> >> On Jan 21, 2014 4:31 AM, "Amlan Ray" <amlan_ray2...@yahoo.com >> <mailto:amlan_ray2...@yahoo.com>> wrote: >> >> I tried different values of R0 (R0=0.0001 BU, 0.00001 BU, 0.00004 >> BU) for calculating the electron density at the nucleus. Of course, >> the electron density changes for different values of R0 and so the >> predicted electron capture rate also changes. However I am not >> trying to compare the calculated electron capture rate with the >> experimental result. By taking a suitable average over R0, I can >> probably get a good agreement between WIEN2K calculation and the >> experimental result. However I am interested to calculate the rate >> of increase of the electron density at the nucleus under >> compression. As I compress 7BeO lattice, the fractional change of >> the electron density at the nucleus (Delta_Lambda/Lambda) increases >> linearly with the applied external pressure. This result was >> obtained from both WIEN2K calculations and experiment. However the >> slope of the staright line (Delta_Lambda/Lambda versus Pressure >> plot) is very different for WIEN2K calculation and experimental >> result. From WIEN2K calculation, I get >> K_P=0.42X10^-4 (GPa)^-1, whereas expt result is K_P=(2.2+-0.1)X10^-4 >> (GPa)^-1. The calculated value of K_P is essentially independent of >> R0. I tried different values of R0 and do not find any change in the >> calculated value of K_P. So naturally taking average over R0 will >> not change K_P. It is very robust. However the consideration of a >> finite nucleus will change the character of the wave function ( both >> radial and Z-dependence) within the nuclear volume. So I think the >> consideration of a finite nucleus will change the calculated value >> of K_P and it should increase the value bringing it closer to the >> experimental number. >> Isomer shift is not directly proportional to the electron density at >> the nucleus and people tune the calculations using experimental >> results. In the case of isomer shift, I am interested to know >> how well WIEN2K calculations agree with the change of isomer shift >> under compression. Please refer me to a suitable publication where >> the change of isomer shift under compression has been studied. >> With best regards >> Amlan Ray >> VECC, Kolkata >> India >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html