March 2008 - Ifeffit - millenia.cars.aps.anl.gov

Rutile Rbkq remove question.
by 沛昌蔡 15 Mar '08

15 Mar '08

To Dear authors: We have a Rbkg question about Rutile, and in order to demonstrate these questions more clearly, we make it up on attach .ppt file, and thanks for your great helping before. Pei ___________________________________________________________________ 付費才容量無上限？Yahoo!奇摩電子信箱2.0免費給你，信件永遠不必刪！ - 馬上體驗！

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switching to FEFF8 in Artemis
by Matthew Marcus 11 Mar '08

11 Mar '08

I have FEFF8 and would like to get Artemis to use it for EXAFS calculations. I figured out how to use the Edit Preferences menu to point Artemis to the executable and how to get the ATOMS module to use the FEFF8_EXAFS template to generate feff.inp files which result in the generation of feffNNNN.dat files. What doesn't work is that QFS still uses the feff6 template. Without doing something nasty like overwriting the feff6 template with a copy of the feff8 template, how can I get the whole system to work with feff8? Also, I found that when simulating Pu3Ga (a simple Cu3Au structure) out to 10A, feff8 chucked up an error about too many paths, while feff6 did it happily. Is there a way to fix that? How much difference does using feff8 make in terms of proper description of MS paths for k>2, anyway? Do I really win by going through the trouble? mam

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Re: [Ifeffit] Compiling Feff 8.4 on Linux
by prange 04 Mar '08

04 Mar '08

> Hi Adam, Feff 8.4 currently does not work with gfortran, but people have successfully used g95 (http://www.g95.org/) which is also free and open source, with feff 8.1 and 8.4. Good luck, Micah Prange University of Washington Physics > Hi all, > > I have having difficulty compiling feff 8.4. I am using gcc version > 4.1.1 20070105 (Red Hat 4.1.1-52) on Scientific Linux 5.0. It > compiles but gives many warnings like: > Warning: Obsolete: arithmetic IF statement at (1) > In file FEFF810.F:4208 > > if (i-1) 85,85,83 > > The compile finished however and I tried to run it. The input file > was a BN example file that came with Feff 8.1. It runs for a little > while and stops with: > Done with module 1: potentials. > Calculating LDOS ... > At line 47994 of file feff84.f > Fortran runtime error: Bad value during integer read > > I compiled using: gfortran -O2 -o feff84 feff84.f > > Has anyone seen this sort of thing? Or compiled Feff 8.4 with > gfortran? I did the same with feff 8.1 and it compiled and ran > correctly. > > Cheers, > Adam > > -- > ---------------------------------------------------------- > Dr. M. Adam Webb > HASYLAB at DESY > Notkestrasse 85 > D-22607 Hamburg > Germany > > Phone: +49 40 8998-1994, Fax: +49 40 8998-2787 > E-mail: adam.webb(a)desy.de > -----------------------------------------------------------

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Compiling Feff 8.4 on Linux
by Adam Webb 04 Mar '08

04 Mar '08

Hi all, I have having difficulty compiling feff 8.4. I am using gcc version 4.1.1 20070105 (Red Hat 4.1.1-52) on Scientific Linux 5.0. It compiles but gives many warnings like: Warning: Obsolete: arithmetic IF statement at (1) In file FEFF810.F:4208 if (i-1) 85,85,83 The compile finished however and I tried to run it. The input file was a BN example file that came with Feff 8.1. It runs for a little while and stops with: Done with module 1: potentials. Calculating LDOS ... At line 47994 of file feff84.f Fortran runtime error: Bad value during integer read I compiled using: gfortran -O2 -o feff84 feff84.f Has anyone seen this sort of thing? Or compiled Feff 8.4 with gfortran? I did the same with feff 8.1 and it compiled and ran correctly. Cheers, Adam -- ---------------------------------------------------------- Dr. M. Adam Webb HASYLAB at DESY Notkestrasse 85 D-22607 Hamburg Germany Phone: +49 40 8998-1994, Fax: +49 40 8998-2787 E-mail: adam.webb(a)desy.de -----------------------------------------------------------

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feff82 issue with perovskites
by Francesco Giannici 03 Mar '08

03 Mar '08

Hi all, when calculating paths around Ba (K-edge) in the cubic perovskite BaZrO3, the third path (Ba-Ba) is totally screwed up in the 2.6 - 3.8 ang^-1 range, with amplitude going up to 1000. You can find the input file at http://giannici.altervista.org/feff.inp Actually, this is also the case of Gd:BaCeO3, substituting one Gd for one Ce, and calculating paths for the Gd K-edge: the Gd-Ba path shows the same issue. This applies to Feff8.2 on Debian, Fedora, and MacOSX 10.4.11. I found that playing around with FOLPs seems to help, but I´m not very confident with that, and I´d like to hear your opinion on what the cause could be. (Yeah, just throwing away all those low-k data would also be a solution). On the other hand, Zr and In K-edge in Ba(In,Zr)O3 work just fine, as do Ce, Ba, Y and In K-edges in Ba(Y/In,Ce)O3. Also Gd K-edge in Gd2O3 works fine. Cheers from Stuttgart, -- Francesco Giannici Dip. di Chimica Inorganica e Analitica Università di Palermo / ISMN-CNR giannici(a)pa.ismn.cnr.it

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