[gpaw-users] optB88-vdW

[Glen Jenness]

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
> -------------------------------------------------------------
>
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>



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