Re: [Ifeffit] Error in Running XANES on FEFF8.4 for Cobalt based cluster

2015-07-30 Thread Bruce Ravel
On 07/29/2015 06:01 PM, Ganesh Subramanian wrote: 1. *Using the FOLP card*: The actual cluster size is about 180 atoms extending upto 18 A in radial distance from the central cobalt atom. But there are quite a few instances of Hydrogen atoms that are too close. I tried the FOLP with the recommend

Re: [Ifeffit] Error in Running XANES on FEFF8.4 for Cobalt based cluster

2015-07-30 Thread Bruce Ravel
On 07/30/2015 10:49 AM, Bruce Ravel wrote: 1. *Using the FOLP card*: The actual cluster size is about 180 atoms extending upto 18 A in radial distance from the central cobalt atom. But there are quite a few instances of Hydrogen atoms that are too close. I tried the FOLP with the recommendation f

Re: [Ifeffit] HELP: failed to install gcc49 on mac (v10.6.8)

2015-07-30 Thread Fowler, Joseph W.
Dear Ie-Rang, I’m the demeter maintainer on MacPorts, but I admit I am anything but a MacPorts guru. I notice that the error you showed is a failure to install gcc49. I don’t know if that new GCC is compatible with your old version of OS X, but that’s an issue that’s beyond my expertise. You m

[Ifeffit] Vanadium-Chromium Prussian Blue Analog XANES fitting

2015-07-30 Thread Adora Graham
Hello, First of all, I am still very new to XAS analysis, so please excuse any misunderstandings I may have. I have a series of compounds nominally consisting of KxVx[Cr(CN)6] Prussian blue analogs (where x is ~1) with Cr(III) and presumably V(II) present in the system. From other evidence, the V

Re: [Ifeffit] Vanadium-Chromium Prussian Blue Analog XANES fitting

2015-07-30 Thread Chris Patridge
The standard curve using V standard, how are you making the curve? You probably know from the Wong paper that there are pre edge features for the vanadium oxide species. We used a very similar method to assign oxidation states to doped vanadium oxide compounds between 3-5. The method gave us r

Re: [Ifeffit] Vanadium-Chromium Prussian Blue Analog XANES fitting

2015-07-30 Thread Matt Newville
Adora, On Thu, Jul 30, 2015 at 6:38 PM, Adora Graham wrote: > Hello, > > First of all, I am still very new to XAS analysis, so please excuse any > misunderstandings I may have. > > I have a series of compounds nominally consisting of KxVx[Cr(CN)6] > Prussian blue analogs (where x is ~1) with Cr(

Re: [Ifeffit] Vanadium-Chromium Prussian Blue Analog XANES fitting

2015-07-30 Thread Adora Graham
Matt, "It can be challenging to extrapolate from XANES with different ligands, and Prussian Blue with linear CN ligands might act quite differently from O ligands. Like, I wouldn't necessarily suspect the VS04 was a particularly good reference for you, though I could be wrong." I think this is