[ase-users] Ceria in Dacapo

[tripce at fysik.dtu.dk]

Dear Tadeu,

That is true. I've done some tests with Ceria in ABINIT but I haven't
succeded in running the script completely. Last time I tried I got a bug
error and that I should contact the ABINIT team. I think there was a
problem with density convergence.
But if you want to try it yourself I can provide some useful links:

1. You should use LDA/PBE + U method only if you have vacancies in Ceria,
otherwise LDA/PBE should be just fine.

2. You can find more details about LDA+U at

http://www.abinit.org/documentation/helpfiles/for-v6.4/tutorial/lesson_ldau.html/?searchterm=LDA%20+%20U

The input file 'tldau_2.in' you can find at

http://www.abinit.org/downloads/input-files?currenturl=aHR0cDovL3d3d29sZC5hYmluaXQub3JnL2Rvd25sb2FkL1Rlc3RzL1Rlc3RfdHV0b3JpYWwvSW5wdXQv&linkurl=dGxkYXVfMi5pbg==&attrtype=href

In order to run the LDA + U calculations you will need to download the
'Ce' and 'O' PAW atomic data sets from

http://www.abinit.org/downloads/PAW/MAIN/PAWTable.html


I hope this gives you an idea,


Best regards,


Vladimir



> 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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>>  45 anos de excelencia no ensino e pesquisa de pos-graduação em
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>>
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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
>
> ***********************************
>


Dr. Vladimir Tripkovic

Center for Atomic-scale Materials Design (CAMD)
Department of Physics, Building 307,
Technical University of Denmark
DK-2800 Lyngby, Denmark