[Ifeffit] Conflicting FEFF calculation
Ashis Biswas
bt303557 at uni-bayreuth.de
Tue Mar 21 08:10:47 CDT 2017
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
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## 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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