[gpaw-users] setups for Ce

[Marcin Dulak]

On 08/01/2014 06:24 PM, Albert Bruix Fusté wrote:
> Hi,
>
> I'm interested in performing some calculations with Ce.
>
> I have tried generating setups with the command:
>
> python gpaw/atom/generator2.py -pl spdfg -w ${xc} Ce -P 
> '5s,6s,s,5p,6p,p,5d,d,4f,f' -r 3.3,2.8,2.5 -0 g
>
are you using newsetups branch -  please do.
See 
https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2014-July/002785.html 
and then:
python -c "from gpaw.atom.generator2 import generate; 
generate(argv=['-f', 'PBE', '-pl', 'spdfg', '-ws', 'Ce'])"
generator2.py in the newsetups branch cannot currently be called on the 
command line for a single element.
Then please post the script that fails, note that Ce needs 
--gpaw=fprojectors=1
(mpiexec gpaw-python script.py --gpaw=fprojectors=1),
but a relatively new GPAW should print this as a hint.

Best regards,

Marcin
>
>
> which seems to work fine and generates a Ce.PBE file.
>
>
> However,when trying to use this file I get the following error:
>
>
>
>   File "simple_calc.py", line 44, in <module>
>
>     ceo2_b.get_potential_energy()
>
>   File "/home/abruix/DFT/ase/ase/atoms.py", line 643, in 
> get_potential_energy
>
>     return self._calc.get_potential_energy(self)
>
>   File "/home/abruix/DFT/gpaw/gpaw/aseinterface.py", line 38, in 
> get_potential_energy
>
>     self.calculate(atoms, converge=True)
>
>   File "/home/abruix/DFT/gpaw/gpaw/paw.py", line 233, in calculate
>
>     self.initialize(atoms)
>
>   File "/home/abruix/DFT/gpaw/gpaw/paw.py", line 398, in initialize
>
>     filter, world)
>
>   File "/home/abruix/DFT/gpaw/gpaw/setup.py", line 1307, in __init__
>
>     filter=filter, world=world)
>
>   File "/home/abruix/DFT/gpaw/gpaw/setup.py", line 75, in create_setup
>
>     setup = LeanSetup(setupdata.build(xc, lmax, basis, filter))
>
>   File "/home/abruix/DFT/gpaw/gpaw/setup_data.py", line 380, in build
>
>     setup = Setup(self, xcfunc, lmax, basis, filter)
>
>   File "/home/abruix/DFT/gpaw/gpaw/setup.py", line 713, in __init__
>
>     T_Lqp = self.calculate_T_Lqp(lcut, nq, _np, nj, jlL_i)
>
>   File "/home/abruix/DFT/gpaw/gpaw/setup.py", line 863, in calculate_T_Lqp
>
>     T_Lqp[:, q, p] = G_LLL[L1, L2, :Lcut]
>
> ValueError: operands could not be broadcast together with shapes (49) 
> (25)
>
>
> Could somebody point out where my error comes from? or...
>
>
> Does somebody know have good Ce setups or know how to generate and use 
> them?
>
>
> Many thanks in advance for your help and answers,
>
>
> Albert.
>
>
>
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