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.mo...@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 _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ? -- The Open University is incorporated by Royal Charter (RC 000391), an exempt charity in England & Wales and a charity registered in Scotland (SC 038302). -----Inline Attachment Follows----- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100716/b93f2d35/attachment.htm>
