[Ifeffit] FEFF6L.02 - missing path?

2011-07-28 Thread Paweł Zajdel
Dear All, I am facing a strange issue while playing with EXAFS for a spinel type structure. I tried two typical examples: MgAl2O4 and ZnCr2Se4 with octahedral site K edge of Al or Cr. The MgAl2O4 is fine but for ZnCr2Se4, FEFF seems to omit one scattering path. It is not reported as being reje

Re: [Ifeffit] FEFF6L.02 - missing path?

2011-07-28 Thread Matt Newville
Pawel, For these two structures, the location of the anions (Se for ZnCr2Se4 and O for MgAl2O4) are not in in exactly the same location in the unit cell. The nearly identical double scattering paths: Al->O->O->Al and Cr->Se->Se->Cr each have small estimated scattering amplitudes ("Zabinsky

[Ifeffit] problems in installing PGPLOT in UBUNTU

2011-07-28 Thread Enyuan Hu
Dear all, Has anyone met a problem when installing PGPLOT in UBUNTU? I fellowed the prescribed recipe in http://cars9.uchicago.edu/~ifeffit/src/INSTALL but always encounter problem when trying to get PGPLOT installed. The message is like this: "= Uh-oh. PGPLOT is missing some important files! =

Re: [Ifeffit] problems in installing PGPLOT in UBUNTU

2011-07-28 Thread Carlo Segre
Dear Enyuan: On Fri, 29 Jul 2011, Enyuan Hu wrote: Dear all, Has anyone met a problem when installing PGPLOT in UBUNTU? I fellowed the prescribed recipe in http://cars9.uchicago.edu/~ifeffit/src/INSTALL but always encounter problem when trying to get PGPLOT installed. The message is like this