Dear All,I have a problem of conflicting FEFF calculation for tris(acetate-O)arsenic [As(OCOCH3)3] (TAA) and tris(phenyl thio)arsenic [As(SC6H5)3] (TPA); respective cif and atom input files are attached. In Artemis, when I import TAA after TPA, the paths obtained for TAA from FEFF calculation are different compared to the scenario when I import and calculate the path for TAA at first. The problem is similar in both computers with Windows 7 home premium 64 bit operating system and 0.9.24 version of Demeter and Windows 7 professional 32 bit operating system and 0.9.25 version of Demeter.
I have even tried a scenario, where I discarded both FEFF objects after getting inconsistent results for TAA and then imported TAA at first without restarting Artemis and I got wrong paths again, indicating software can remember from last calculation. Any explanation for this problem will be deeply appreciated.
With regards, Ashis -- Dr. Ashis Biswas Alexander von Humboldt Postdoctoral Fellow Environmental Geochemistry Group University of Bayreuth Room: 211, Geo III Universitätsstraße 30, 95447 Bayreuth, Germany Ph. No.: +49 921 553991; Fax:+49 921 552334
Description: CIF chemical test
## This Atoms file was generated by Demeter 0.9.24 ## Demeter written by and copyright (c) Bruce Ravel, 2006-2015 title = Tris_Phenylthio_arsine title = Pappalardo et al., 1983_C39_P_1618_1620 space = R -3 a = 9.70600 b = 9.70600 c = 9.70600 alpha = 82.27000 beta = 82.27000 gamma = 82.27000 rmax = 8.00000 core = As1 # polarization = 0.0 0.0 0.0 shift = 0.00000 0.00000 0.00000 atoms # el. x y z tag As 0.10460 0.10460 0.10460 As1 S 0.03998 0.33298 0.12177 S1 C 0.85464 0.33110 0.14979 C1 C 0.77915 0.34183 0.03628 C2 C 0.63528 0.34838 0.05761 C3 C 0.56520 0.34237 0.19082 C4 C 0.64109 0.33011 0.30441 C5 C 0.21472 0.32388 0.28415 C6
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