Re: [Ifeffit] Core-hole Lifetimes in Hephaestus 0.9.26

2020-09-28 Thread Matt Newville
Hi Daniel, On Mon, Sep 28, 2020 at 2:15 PM Daniel Przyrembel < daniel.przyrem...@fu-berlin.de> wrote: > Hi Matt, > > Well, independent of what Krause et al. have done, the correct uncertainty > relation between core-hole widths as FWHM (full width at half maximum) and > the lifetime is > > life

Re: [Ifeffit] Core-hole Lifetimes in Hephaestus 0.9.26

2020-09-28 Thread Daniel Przyrembel
Hi Matt, Well, independent of what Krause et al. have done, the correct uncertainty relation between core-hole widths as FWHM (full width at half maximum) and the lifetime is lifetime = h_bar / FWHM from the corresponding half-width (HWHM) expression HWHM x lifetime >= h_bar / 2 Again, I just

Re: [Ifeffit] Core-hole Lifetimes in Hephaestus 0.9.26

2020-09-28 Thread Daniel Przyrembel
Okay, there might be the issue: h ~= 4.136e-15 eV s h_bar ~= 6.582e-16 eV s So if actually h is used instead of h_bar, then that gives the lifetimes 2*pi ~= 10 times too long! I did not consider it could be due to that... But it apparently is. > I believe it is using (or intends to use) > >

Re: [Ifeffit] Core-hole Lifetimes in Hephaestus 0.9.26

2020-09-28 Thread Matt Newville
Hi, Ah, Krause et al *do* use hbar, not h, so yeah With gamma = 0.2 eV, and h ~= 4.13567e-15 eVs (hbar ~ 6.582e-16 eVs), then lifetime is ~3 fs. That is probably the mistake that hephaestus is making too. FWIW, we are not currently, but could be reporting core-level widths and lifetimes at https

Re: [Ifeffit] Core-hole Lifetimes in Hephaestus 0.9.26

2020-09-28 Thread Matt Newville
I believe it is using (or intends to use) lifetime = hbar /gamma which is what Krause et al give. With gamma = 0.2 eV, and hbar ~= 4.13567e-15 eVs, then lifetime is ~20fs. Maybe I'm missing something more subtle? FWIW, these reported numbers for gamma in eV are described by Krause et al as

Re: [Ifeffit] Core-hole Lifetimes in Hephaestus 0.9.26

2020-09-28 Thread Daniel Przyrembel
Hi Matt, Thanks for the quick reply! However, I seem to not have made clear my concern... The widths in energy (eV) are fine. However, in "Hephaestus", the "souped-up periodic table for the X-ray absorption spectroscopist", these level widths in energy (eV) are also given as equivalent lifetimes

Re: [Ifeffit] Core-hole Lifetimes in Hephaestus 0.9.26

2020-09-28 Thread Matt Newville
Hi Daniel, Thanks - that does seem wrong. FWIW, Larch uses XrayDB which uses corehole widths from Krause and Oliver for Z>10 and Keski-Rahkoken nand Krause for Z<10. For the F K edge, this give 0.2089 eV. For this or other core-hole widths, and assuming you have Python installed, try: ~> pip

[Ifeffit] Core-hole Lifetimes in Hephaestus 0.9.26

2020-09-28 Thread Daniel Przyrembel
To Whom it may concern, I am quite sure there is a general lifetime/energy-width conversion error in Hephaestus: All core-hole lifetimes seem to come out too long by a factor of - as it seems exactly - 10: E.g. the lifetime of the F K-edge with a width of 0.25 eV is given as 25.30 fs instead of ca