[gpaw-users] optB88-vdW

[Glen Jenness]

We're running libxc v.2.0.2, so it has the B88 exchange functional.


On Wed, Nov 27, 2013 at 11:47 AM, Jess Wellendorff
<jewe at slac.stanford.edu>wrote:

>  Hmm, in order to use optB88-vdW in GPAW trunk you need your LibXC to
> supply the optB88 exchange. I do not know when this exchange functional was
> committed to LibXC, but the following link to the relevant file in the
> LibXC trunk shows how it should look if the LibXC you use does supply
> optB88:
> http://www.tddft.org/svn/octopus/trunk/libxc/src/gga_x_b88.c
>
> - Jess
>
> On 11/27/2013 08:42 AM, Glen Jenness wrote:
>
> Jess,
> I have my own gpaw installation from the trunk (updated yesterday in
> fact), but I am currently using a system installed LibXC.  But LibXC is
> easy to install, so it shouldn't be a problem to link to that.
>
>  Glen
>
>
> On Wed, Nov 27, 2013 at 11:24 AM, Jess Wellendorff <jewe at slac.stanford.edu
> > wrote:
>
>> Dear Glen,
>>
>> I see that optB88-vdW might be broken due to our recent transition to a
>> never LibXC, where the optB88 exchange for optB88-vdW calculations has a
>> slightly different name than the previous local GPAW implementation of that
>> exchange had.
>>
>> Have you compiled LibXC yourself for use with the GPAW trunk? If so, I
>> might be persuaded to fix the naming in gpaw/xc/vdw.py and let you test the
>> fix.
>>
>> Best,
>> Jess Wellendorff
>>
>>
>> On 11/26/2013 12:16 PM, Glen Jenness wrote:
>>
>>> Dear users,
>>> Is optB88-vdW available in the svn branch?  I tried running the
>>> following:
>>>
>>> import time
>>>
>>> from ase.atoms import Atoms
>>> from ase.lattice.surface import fcc111, add_adsorbate
>>> from ase.constraints import FixAtoms
>>> from ase.optimize.lbfgs import LBFGS
>>> from ase.parallel import parprint
>>>
>>> from gpaw import GPAW, Mixer, FermiDirac
>>>
>>> verb = False
>>> mix = Mixer(beta=0.05, nmaxold=5, weight=100.0)
>>> occ = FermiDirac(0.1)
>>> convergence = {'energy': 1e-05,
>>>                'density': 1e-04}
>>>
>>> parprint('Mixer = %s' % str(mix))
>>> parprint('Occupations = %s' % str(occ))
>>>
>>> functionals = ['optB88-vdW']
>>>
>>> for functional in functionals:
>>>     calc = GPAW(mode='lcao', basis='dzp', txt='%s.txt' %
>>> functional.lower(), kpts=(3,3,1), occupations=occ, xc=functional,
>>>                 mixer=mix, maxiter=500, spinpol=False)
>>>
>>>     rhodium = fcc111('Rh', (1,1,4), vacuum=8.0)
>>>     constraint = FixAtoms([0, 1])
>>>     rhodium.set_constraint(constraint)
>>>     rhodium *= (2,2,1)
>>>
>>>     parprint('%s' % str( rhodium))
>>>
>>>     co = Atoms('CO', positions=[(0,0,0), (0,0,1.14)])
>>>     add_adsorbate(rhodium, co, 1.8, position='ontop')
>>>
>>>     rhodium.set_calculator(calc)
>>>
>>>     parprint('Doing %s xc:' % functional)
>>>     t1 = time.time()
>>>     old = rhodium.get_potential_energy()
>>>     t2 = time.time()
>>>     parprint('Energy = %f' % old)
>>>     diff = (t2 - t1) / 3600.0
>>>     parprint('Time = %f' % diff)
>>>
>>> and got:
>>>
>>>   File
>>> "/home/vlachos/glenjenness/programs/gpaw/build/lib.linux-x86_64-2.7/gpaw/xc/libxc.py",
>>> line 62, in initialize
>>>     self.xc = _gpaw.lxcXCFunctional(xc, x, c, nspins)
>>> TypeError: an integer is required
>>>
>>> Adding in some extra print statements to xc/libxc.py reveals that the
>>> variable x is getting returned as None.
>>>
>>> Is optB88-vdW still available?
>>>
>>> Glen
>>>
>>> --
>>> Dr. Glen Jenness
>>> Catalysis Center for Energy Innovation (CCEI)
>>> University of Delaware
>>>
>>
>>  --
>> -------------------------------------------------------------
>> Jess Wellendorff
>> Postdoctoral Scholar
>> SUNCAT Center for Interface Science & Catalysis
>> SLAC National Accelerator Laboratory, U.S.A.
>> jewe at slac.stanford.edu
>> -------------------------------------------------------------
>>
>> _______________________________________________
>> gpaw-users mailing list
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>>
>
>
>
>  --
>  Dr. Glen Jenness
> Catalysis Center for Energy Innovation (CCEI)
> University of Delaware
>
>
> --
> -------------------------------------------------------------
> Jess Wellendorff
> Postdoctoral Scholar
> SUNCAT Center for Interface Science & Catalysis
> SLAC National Accelerator Laboratory, U.S.A.jewe at slac.stanford.edu
> -------------------------------------------------------------
>
>


-- 
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI)
University of Delaware
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