[gpaw-users] DFT+U

[jun yan]

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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