[Ifeffit] EXAFS fitting - Reff command not recognized

2023-10-17 Thread van der Veer, Siebe
Hi all, I'm having an issue where I want to use a * reff (also tried a*reff, a * Reff, a*Reff) as the expression for delta R, but instead of recognizing the command Reff, Larix now considers this a parameter it should fit, whereas in the past it would just use the value for Reff contained in the

Re: [Ifeffit] Ifeffit Digest, Vol 240, Issue 14

2023-02-28 Thread van der Veer, Siebe
computer that works and after that I can choose the unit for the X-axis. > For some reason "raw" seems to be the preset choice. Maybe Matt could > change that, I fell into this trap several times. > > Cheers, > Edmund > > > From: "van der Veer, Siebe"

[Ifeffit] XAS viewer unit detection during data reading

2023-02-28 Thread van der Veer, Siebe
Dear all, I am not sure if this mailing list is the correct medium for this question. Apologies, if not. I am looking to import files in XAS viewer, which worked fine in ATHENA, but in XAS viewer the correct units of the data are not detected and I cannot manually change them. I can get a plot

[Ifeffit] Fortran runtime error when running feff on Hydrotalcite cif

2023-03-30 Thread van der Veer, Siebe
Dear all, I'm trying to run feff on the Hydrotalcite cif file as can be found in the Larch Am Min CIF browser and I get the following error: *At line 125 of file ff2chi.f (unit = 1, file = 'list.dat')Fortran runtime error: Bad real number in item 2 of list input* I've been able to gather that

Re: [Ifeffit] Ifeffit Digest, Vol 241, Issue 13

2023-04-04 Thread van der Veer, Siebe
" with the low occupancy of "0.0833" that might be the problem. > > If I remove CO groups and Waters, these to generate the attached CIF (I > changed the ID number) that seems to run, though I don't know if it is then > the structure you actually are trying to model ;). &