[Wien] files for CeO2 and Ce2O3

[Saeid Jalali]

Your inquery is not something that one (perhaps even the athuros of the paper) would keep in mind. However, it could be easilly find in the literature. For example in the first reference of the PRB comment, i.e. PRB 64, 115108 (2001), you will find all the necessary information to constaruct the structure, e.g. the sapce group of Ce2O3 could be found in the Figure 1 of the later reference which is P3m1 with the prototype of Al3Ni2 and the number of 164 having the following primitive vectors:
          A1   =   ½ a X - ½ 3½ a Y    A2   =   ½ a X + ½ 3½ a Y     A3   =   c Z
  as well as following basis vectors: 
          B1   =       0       (Al)        B2   =   1/3 A1 + 2/3 A2 + z1 A3   =   ½ aX + 12-½ a Y + z1 c Z   (Al)       B3   =   2/3 A1 + 1/3 A2 - z1 A3   =   ½ a X - 12-½ a Y - z1 c Z   (Al)        B4   =   1/3 A1 + 2/3 A2 + z2 A3   =   ½ aX + 12-½ a Y + z2 c Z   (Ni)        B5   =   2/3 A1 + 1/3 A2 - z2 A3   =   ½ a X - 12-½ a Y - z2 c Z   (Ni)    
   
  
Patrick Nash <Patrick.Nash at utsa.edu> wrote:
        st1\:*{behavior:url(#default#ieooui) }                Dear Wien2K users,
      I would like to reproduce some of the LDA+U Wien2k calculations that appeared in
   
  Comment on "Taming multiple valency with density functionals: A case study of defective ceria"
Georg Kresse, Peter Blaha, Juarez L. F. Da Silva and M. Veronica Ganduglia-Pirovano.
Phys. Rev. B 72, 237101 (2005) 
   
  Does anyone know if the 
  [1] ---.struct files for Ce2O3 and CeO2
  [2] Ce2O3.inst
   that were employed in this Comment are available, and if so, how they may be obtained?
   
  Thanks very much,
  Patrick Nash
  Department of Physics and Astronomy
University of Texas at San Antonio
Patrick.Nash at utsa.edu
   
   

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Sincerely yours,
S. Jalali.
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
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