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 -0500
From: DGBarton@dow.com
To: ifeffit@millenia.cars.aps.anl.gov
Subject: 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, 1998-2001
title = Manganese Dicobalt Tetraoxide
title = Mn Co2 O4
title = Co2 Mn1 O4
title = 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 cobaltite
space = f d -3 m
a = 8.280 b = 8.280 c = 8.280
alpha = 90.0 beta = 90.0 gamma = 90.0
core = Co1 edge = K rmax = 9.1080
shift 0.00000 0.00000 0.00000
atoms
! elem x y z tag &!
nbsp; 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
Hello all
I 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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