[Wien] enthalpy of formation

[E.A.Moore]

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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