Re: [Ifeffit] Possible bug in atoms files generation by Artemis

2013-03-28 Thread Matt Newville
Hi Matthew, On Thu, Mar 28, 2013 at 11:04 AM, Matthew Marcus wrote: > Many years back, when FEFF stopped being free, I was told that the decision > was not Rehr's but forced by the university. Blame them. > It's always easier and more pleasant for us to blame faceless university > beauraucrats t

Re: [Ifeffit] Possible bug in atoms files generation by Artemis

2013-03-28 Thread Matthew Marcus
Many years back, when FEFF stopped being free, I was told that the decision was not Rehr's but forced by the university. Blame them. It's always easier and more pleasant for us to blame faceless university beauraucrats than scientists anyway :-) I agree that FEFF input is broken. This was, pe

Re: [Ifeffit] Possible bug in atoms files generation by Artemis

2013-03-27 Thread Matt Newville
Hi Matthew, Bruce, On Wed, Mar 27, 2013 at 10:33 AM, Matthew Marcus wrote: > Some users do have FEFFx (x>6l) on their own, so it would be useful to > prepare Artemis/Demeter/Larch... for them and provide > methods for using higher versions if an executable is present. I completely agree that th

Re: [Ifeffit] Possible bug in atoms files generation by Artemis

2013-03-27 Thread Matthew Marcus
As I just mentioned to Matt, this conversation is NOT moot because a significant fraction of users have bought access. I wonder if it would be possible to make some sort of 'crippleware' version of FEFF(>6) which ONLY runs from within DemLarchTemis? That might make the UW folks a little more com

Re: [Ifeffit] Possible bug in atoms files generation by Artemis

2013-03-27 Thread Matthew Marcus
Some users do have FEFFx (x>6l) on their own, so it would be useful to prepare Artemis/Demeter/Larch... for them and provide methods for using higher versions if an executable is present. What does the multipole self-energy do? Is that the thing that requires the dielectric response? As you p

Re: [Ifeffit] Possible bug in atoms files generation by Artemis

2013-03-27 Thread Bruce Ravel
On Tuesday, March 26, 2013 01:21:58 PM Matthew Marcus wrote: > Just to put my bit in, I believe that the most significant advantage of > higher FEFF versions for EXAFS analysis is that it results in more > reasonable values for E0 for high-Z elements. I forget whether the issue > is high-Z scatter

Re: [Ifeffit] Possible bug in atoms files generation by Artemis

2013-03-26 Thread Matt Newville
Hi Matthew, On Tue, 26 Mar 2013, Matthew Marcus wrote: Just to put my bit in, I believe that the most significant advantage of higher FEFF versions for EXAFS analysis is that it results in more reasonable values for E0 for high-Z elements. I forget whether the issue is high-Z scatterer or abs

Re: [Ifeffit] Possible bug in atoms files generation by Artemis

2013-03-26 Thread Matthew Marcus
Just to put my bit in, I believe that the most significant advantage of higher FEFF versions for EXAFS analysis is that it results in more reasonable values for E0 for high-Z elements. I forget whether the issue is high-Z scatterer or absorber. If you use any of the common prescriptions for de

Re: [Ifeffit] Possible bug in atoms files generation by Artemis

2013-03-26 Thread Ravel, Bruce
> In closing, I'll say two things. (1) Feff8 is not yet fully supported in > Demeter -- use it at your own peril. I will > eventually get it fully implemented, but it is at this time near the top of > my list of priorities *Not*. It is *not* near the top of my list of priorities. D'oh! B _

Re: [Ifeffit] Possible bug in atoms files generation by Artemis

2013-03-26 Thread Ravel, Bruce
This is more a documentation bug in the sense that I have not written any documentation explaining how to use Feff8 with Demeter. What's more, I have not completely tested using Feff8 and there are probably still missing features. I would not expect Feff8 to work completely to your satisfacti