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@dow.comTo: ifeffit@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@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@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... 페이지 이동없는 편리한 무제한 스크롤링 지금 라이브 검색을 체험해보세요. _________________________________________________________________ 메신저에서 클럽 이동도 한번에, 클럽을 운영하기 위한 것도 모두 제공! http://groups.live.com/