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