[gpaw-users] DFT+U

[Jens Jørgen Mortensen]

Den 13-10-2013 01:49, Chuck fus skrev:
> Hi guys,
> I'm trying to run a DFT+U calculation following this link
> https://wiki.fysik.dtu.dk/gpaw/epydoc/gpaw.test.Hubbard_U-pysrc.html
> and I encountered a couple of issues. In particular finding the +U
> setup for the element with the U parameter, saying 'Could not find
> 10:d,6.0.PBE-setup for "Ni'
> The input file is below. Very best regards and thanks in advance
> Danny
>
> a = 4.19 # Lattice constants
> b=a/np.sqrt(2)
> mgo = Atoms(symbols='Ni2O2',
>                 pbc=True,
>                 cell=(b, b, a),
>                 positions=[(0, 0, 0),
>                             (b/2, b/2, a/2),
>                             (0, 0, a/2),
>                             (b/2, b/2, 0)],
>                  magmoms=(2,-2,0,0))
>
> calc = GPAW(nbands= -20,
>        h=0.2,
>        occupations=FermiDirac(width=0.05),
>        poissonsolver=PoissonSolver(nn='M', relax='J'),
>        setups={'Ni': '10:d,6.0'},

The syntax '10:d,6.0' means GPAW will look for a setup called Ni.10.PBE 
and then set the Ni-3d U parameter to 6.0 eV.  But, it only works in the 
development version of GPAW.  Get it here:

https://wiki.fysik.dtu.dk/gpaw/download.html#latest-development-release

Jens Jørgen

>        convergence={'eigenstates':8e-4,'density': 1.0e-2,'energy': 0.1},
>        kpts=(2, 2, 2),
>        xc='PBE')
> mgo.set_calculator(calc)
> energy =mgo.get_potential_energy()
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users