[Wien] electron density at the nucleus (Electron capture nuclear decay rate work)

Hi, I must admit that I don't know the physics of electron capture measurements, but a few thoughts: a) Electron density at the nucleus ??? What kind of nucleus ?? A point nucleus (r=0) or a nucleus of finite size ?? Do you need the density at r=0 or an average over the volume of the nucleus

[Wien] [Wien2k Users] nnn too small

A message such as NN-DIST=0.59 indicates most probably that you have an error in either unit cell parameters or atomic positions. Besides, 0.59 bohr is an unrealistic bond length (by far, except if your research topic is fusion physics..) Ghosh SUDDHASATTWA a ?crit : Dear Wien2k users, I

[Wien] La f-local orbital energy effects on spin polarized calculation

Dear Prof. Blaha, Thanks for you response, I guess I misinterpreted the info at the UG (LAPW1 section, Input subsection, almost at the end of that subsection where it is explained the Line 4), you are totally correct, it is only needed when I'm interested at unoccupied states. However, including

[Wien] [Wien2k Users] nnn too small

Thanks, I realized that I entered my lattice parameters in wrong units Thanks Dr.Marks and Dr.Antoine SG -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Antoine V Sent: Thursday, April 08, 2010 12:53 PM

[Wien] La f-local orbital energy effects on spin polarized calculation

I guess I misinterpreted the info at the UG (LAPW1 section, Input subsection, almost at the end of that subsection where it is explained the Line 4), you are totally correct, it is only needed when I'm interested at unoccupied states. However, including a proper LO (l-line twice) at the La-4f