[ase-users] Possible to Specify LDAU in Vasp Calculator?

[Protik Das]

I usually do it by doing the following:

I specify the U and J values by doing this:

ldau_param={'Cr':{'L':2, 'U':4.0, 'J':0.0},
            'Sb':{'L':-1, 'U':0.0, 'J':0.0},
           }

Then, add these values in the calculator along with turning on the LDA+U
flags like this,

calc =
Vasp(istart=0,xc='PBE',lreal='Auto',kpts=[2,2,1],ismear=0,sigma=0.05,algo='fast’,ispin=2,npar=8,
ldau=True,ldautype=2,ldau_luj=ldau_param)

Hope this helps.

On Mon, Oct 23, 2017 at 8:25 AM, Dennis Trujillo via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Hello *,
>
> Does anyone know if it is possible to specify LDAU for GGA+U calculations
> in the Vasp calculator in ase? Here is the calculator I am using.
>
> calc = Vasp(istart=0,xc='PBE',lreal='Auto',kpts=[2,2,1],
> ismear=0,sigma=0.05,algo='fast’,ispin=2,npar=8)
>
> Thanks,
> -Dennis
>
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> ase-users at listserv.fysik.dtu.dk
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>



-- 
Protik Das,
ECE Graduate Student,
LATTE (http://latte.ece.ucr.edu <http://latte.ee.ucr.edu/>),
University of California, Riverside.
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