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
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?
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