[Ifeffit] Co2MnO4 atoms.inp files

JeongEunSuk eunsuk1986 at hotmail.com
Thu Feb 5 20:28:20 CST 2009


Thank Dave
I used your text in atoms.inp files. But this message appear after conducting atoms.inp.
 Mn and Co are the same position in your atoms text. That result makes atoms overlapping problem. 
I wonder whether I neglect atoms overlapping 
 
To avoid this problem, I used dopant cards in atoms.inp. Is it right?
 
 
*** Warning:      Space group "F D 3 M" may be referenced to a different origin.             If the atom list seems incorrect, put this line in your input file                shift  -0.125 -0.125 -0.125                                         and run atoms again.-                                                     * * * * WARNING * * * * Your input file has generated atoms overlapping in space. All redundant atoms have been removed from the atom list. Feff.inp has been written and the atom list may be correct but the atom labels and McMaster calculations are incorrect.   The most likely causes of this are:   1: Specifying a unique crystallographic site more than once. (See       section 3.1 of the ATOMS document.)   2: Constructing a basis list that overlaps itself when translated.   3: Specifying incorrect unique crystallographic positions



Date: Wed, 4 Feb 2009 17:05:23 -0500From: DGBarton at dow.comTo: ifeffit at millenia.cars.aps.anl.govSubject: Re: [Ifeffit] Co2MnO4 atoms.inp files


JeongEunSuk,
 
 
This message box appear when the data was imported into Athena, so use the Atoms.inp file with caution.
-------------------  "F d -3 m" appears in the International Tables with  multiple choices of origin.  If the atoms list seems wrong, you  should use a shift vector of: -0.125, -0.125, -0.125
----------------------
 
! This atoms input file was generated by Artemis 0.8.013! Atoms written by and copyright (c) Bruce Ravel, 1998-2001title = Manganese Dicobalt Tetraoxidetitle = Mn Co2 O4title = Co2 Mn1 O4title = Gautier, J.L.;Barbato, S.;Brenet, J.title = Comptes Rendus Hebdomadaires des Seances de l`Academie des Sciences, title = Serie C, Sciences Chimiques (1966-)title = Ionic repartition in the manganese cobaltitespace = f d -3 ma =   8.280 b =   8.280 c =   8.280alpha =  90.0 beta =  90.0 gamma =  90.0core = Co1 edge = K rmax =   9.1080shift   0.00000   0.00000   0.00000atoms! elem   x          y          z     tag           occ.  Co    0.12500    0.12500    0.12500  Co1           0.66670  Mn    0.12500    0.12500    0.12500  Mn1           0.33330  Co    0.50000    0.50000    0.50000  Co2           0.66670  Mn    0.50000    0.50000    0.50000  Mn2           0.33330  O     0.26400    0.26400    0.26400  O1            1.00000
 
Dave




From: ifeffit-bounces at millenia.cars.aps.anl.gov [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of JeongEunSukSent: Wednesday, February 04, 2009 2:41 AMTo: ifeffitSubject: [Ifeffit] Co2MnO4 atoms.inp files
Hello allI want to get Co2MnO4 atoms.inp. I know that Co2MnO4 is a spinel structure, however I dont know the position of each atom in unit cell.If anyone knows that, please answer me...

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