[ase-users] Ceria in Dacapo

[Marcin Dulak]

Hi,

Tadeu Leonardo Soares e Silva wrote:
> Dear Marcin
>
> I would like to make calculations with Ceria CeO2, but I do not get to make 
> it. Is there pseudopotential for ceria in Jacapo? Would be it the question? 
> What should I to make?
>   
it's probably quite difficult, but most importantly you may need dft+U 
for some properties such a system
(http://enpub.fulton.asu.edu/cms/papers/2005-JChemPhys_123_064701.pdf), 
therefore i would suggest trying abinit:
http://www.abinit.org/documentation/helpfiles/for-v6.4/tutorial/lesson_ldau.html
Abinit is also available as RPM from our repositories for few Linux 
distributions:
https://wiki.fysik.dtu.dk/niflheim/Cluster_software_-_RPMS#configure-fys-yum-repository
I think Vladimir made some tests of CeO2 with abinit and ase3 - you may 
want to exchange experiences
(please continue discussion on the ase-users mailing list, but technical 
questions about abinit with dft+U need
to be asked at http://forum.abinit.org/viewforum.php?f=9)

Best regards,

Marcin
> Sincerely,
>
> Tadeu 
>
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-- 
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Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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