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
Universit├Ątsstra├če 30, 95447 Bayreuth, Germany
Ph. No.: +49 921 553991; Fax:+49 921 552334

Attachment: Tris_acetato_arsenic.cif
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        
_______________________________________________
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

Reply via email to