[gpaw-users] DFT+U

[jun yan]

Sorry, I think I know the answers…. Thanks 

all the best, 
Jun

On Oct 15, 2013, at 11:30 AM, jun yan wrote:

> Hi JJ, 
> 
>   I also have problems passing this test. How can I find or generate this setup called Ni.10.PBE ??
> 
> All the best, 
> Jun
> 
> On Oct 14, 2013, at 12:21 AM, Jens Jørgen Mortensen wrote:
> 
>> 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()
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>> 
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