Re: [Ifeffit] Artemis (FEFF) question

On 07/12/2016 08:43 AM, Matt Newville wrote:

Louis,

On Tue, Jul 12, 2016 at 4:13 AM, Louis Forto mailto:cforto10@gmail.com> wrote:

Dear All,

I am trying to run a FEFF calculations on a quaternary glass , when I import crystalline data obtained from ICSD website and try to run FEFF to calculate the scattering paths of nearest neighbour atoms relative to absorbing atom, I get an error message that says

" generate one or more common positions and their occupancies sum to more than 1".

I don't know how to go about this, any help , I will appreciate.

Please post what you have done, including the file with the crystallographic data (CIFS file?) and the resulting feff.inp file.

Not to pick on you specifically, and really this is for everyone on the list: The first response to many questions is of the form "give us more information" and/or "we cant help you unless we understand what you are doing". I see this in many forums and contexts, not just here. In all such contexts, most of the people in the "likely to answer group" (often a group of 1 to 3 volunteers) just view these initial, incomplete questions as a waste of time. It sometimes makes some of us noticeably grouchy, and much less likely to want to help. Please learn to ask better questions that inspire the people likely to know the answers to *want* to help you. It's not a mystery how to ask better questions, but it is some extra work. Then again you're asking for free help with your science problem, so some extra work to get a good response is probably worth that effort.

Here is a hint: It turns out that Athena and Artemis have project files that contain the full information about the analysis session specifically so that these sessions can be shared.

Couldn't agree more. And I have certainly been among the grouchier of late. That said, it is likely that this is your "problem" is essential the same as this: http://bruceravel.github.io/demeter/documents/Artemis/extended/dopants.html#... In fact, I suspect that entire page is relevant to what you are doing. B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 743, Room 114 Upton NY, 11973 Homepage: http://bruceravel.github.io/home/ Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/