[Wien] P21/c or space group 11

[Sherif Yehia]

Dear  Moore

    Thank you very much for your kind reply
I was lucky  to  find  very interesting  and powerful publication by I. Mazin in phy rev letter 2007

on LuNiO3. I was able to reproduce the same DOS using P21/n  space group 14

I hope I am NOT  wrong

I am not sure  as well why   P21/n repeated in the interface 3 times???

   Thank you 

--- On Tue, 7/13/10, E.A.Moore <e.a.moore at open.ac.uk> wrote:

From: E.A.Moore <e.a.moore at open.ac.uk>
Subject: Re: [Wien] enthalpy of formation
To: "'A Mailing list for WIEN2k users'" <wien at zeus.theochem.tuwien.ac.at>
Date: Tuesday, July 13, 2010, 6:36 PM




 
 

 







Try P21/c or space group 11, but be
carefuk as it maybe a non-standard setting. 

   

Elaine A. Moore 

Open University 

   









From:
Sherif Yehia [mailto:wien542002 at yahoo.com] 

Sent: 09 July 2010 14:18

To: A
 Mailing list for WIEN2k users

Subject: Re: [Wien] enthalpy of
formation 



   


 
  
  Dear  Wien
  users 
     
  I would 
  like to   set up  a case  RNiO3(R=Gd , Y , Sm
  ----etc)   I know the lattice parameters  and the angles from
  publications.  
     
  Structure is
  monoclinic    (space group is P21/n)  
     
  My question is
  when I build     case.struct    what would
  be my input for the space group. 
    
  Thank  you 
  

  

  --- On Thu, 7/1/10, Stefaan Cottenier <Stefaan.Cottenier at UGent.be>
  wrote: 
  

  From: Stefaan Cottenier <Stefaan.Cottenier at UGent.be>

  Subject: Re: [Wien] enthalpy of formation

  To: " A Mailing list for WIEN2k users "
  <wien at zeus.theochem.tuwien.ac.at>

  Date: Thursday, July 1, 2010, 5:41 PM 
  
  

  > I woluld like to know how to calculate the enthalpy of formation for
  Fe2Ti???

  

  See for instance http://dx.doi.org/10.1103/PhysRevB.73.144104 (Eq. 1)

  

  Stefaan

  

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