[gpaw-users] exchange-correlation issue

[Marcin Dulak]

Hi,

the current 
http://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.8.7929.tar.gz file 
contains setups for LDA, PBE, RPBE, revPBE and GLLBSC.
You need to generate other functionals for all elements (for example for 
BLYP with `gpaw-setup -f  BLYP`), we will consider including BLYP in the 
next release of gpaw-setups.

Marcin

P. A. Clayborne wrote:
> Thank you! Will this setup have to be completed for all atoms when
> changing functionals? (The exception I assume is the PBE functional?)
>
> Thanks in advance again.
>
>   
>> Dear Penee,
>>
>> you have to create the setups for BLYP first:
>> https://wiki.fysik.dtu.dk/gpaw/setups/generation_of_setups.html
>>
>> Cheers,
>> Michael
>>
>> 2011/5/17 P. A. Clayborne <penee.a.clayborne at jyu.fi>
>>
>>     
>>> Hello. I am trying to change the exchange correlation functional for a
>>> very small system.
>>> Input file:
>>>
>>> from ase import *
>>> from gpaw import *
>>>
>>>
>>> # molecule:
>>> atom = read('SA.xyz')
>>> atom.center(vacuum=6.0)
>>>
>>>
>>>
>>> calc = GPAW(h=0.18,xc = 'BLYP',width=0.02,spinpol=False,charge=00.0,
>>>                  nbands=-20,
>>>
>>>  #convergence={'energy':0.0001,'density':1.0e-5,'eigenstates':1.0e-11},
>>>                  mixer=Mixer(0.2, 5),
>>>                  txt='pbe-conv.txt')
>>>
>>> atom.set_calculator(calc)
>>>
>>> # Make a trajectory file:
>>> traj = PickleTrajectory('relax_PBE.traj', 'w', atom)
>>>
>>> e = atom.get_potential_energy()
>>>
>>> #Quai-Newton
>>> dyn = QuasiNewton(atom)
>>> dyn.attach(traj.write)
>>> dyn.run(fmax=0.01)
>>>
>>> write('Relax.xyz',atom)
>>>
>>> calc.write('out.gpw',mode='all')
>>>
>>> However, I get the following:
>>>
>>> File "SA.py", line 22, in <module>
>>>    e = atom.get_potential_energy()
>>>  File
>>> "/fs/local/linux26_x86_64/appl/nano/ASE/3.4/lib/python/ase/atoms.py",
>>> line 494, in get_potential_energy
>>>    return self.calc.get_potential_energy(self)
>>>  File
>>>
>>> "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/aseinterface.py",
>>> line 32, in get_potential_energy
>>>    self.calculate(atoms, converge=True)
>>>  File
>>> "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/paw.py",
>>> line 217, in calculate
>>>    self.initialize(atoms)
>>>  File
>>> "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/paw.py",
>>> line 389, in initialize
>>>    world)
>>>  File
>>> "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/setup.py",
>>> line 998, in __init__
>>>    basis, setupdata=setupdata, world=world)
>>>  File
>>> "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/setup.py",
>>> line 50, in create_setup
>>>    world=world)
>>>  File
>>>
>>> "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/setup_data.py",
>>> line 106, in __init__
>>>    PAWXMLParser(self).parse(world)
>>>  File
>>>
>>> "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/setup_data.py",
>>> line 407, in parse
>>>    setup.symbol))
>>> RuntimeError: Could not find paw.BLYP-setup for "S".
>>>
>>> Can someone please explain to me if my script is incorrect or why I am
>>> getting this issue? (It is happening even for the RPBE functional as
>>> well).
>>>
>>> Thank you in advance!
>>>
>>> Best Regards,
>>>
>>> Andre Clayborne, Ph.D.
>>>
>>>
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>>
>>>       
>>
>> --
>> ------------------------------------------
>> Michael Walter
>> Address: Freiburger Materialforschungszentrum
>>          Stefan-Meier-Straße 21
>>          D-79104 Freiburg i. Br.
>>          Germany
>> Tel.: +49 761 203 4758 and +49 761 203 7695
>> Fax: +49 761 203 4701
>> email: Michael.Walter at fmf.uni-freiburg.de
>> www: http://omnibus.uni-freiburg.de/~mw767
>>
>>     
>
>
> Best Regards,
>
> P.A. Clayborne, Ph.D.
> Postdoctoral Research Associate
> Department of Chemistry, NSC
> Office 253
> FI-40014 University of Jyväskylä
> http://users.jyu.fi/~peclaybo/
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
>   

-- 
***********************************
 
Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

***********************************