[gpaw-users] optB88-vdW

[Jess Wellendorff]

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 <mailto: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 <mailto:jewe at slac.stanford.edu>
>     -------------------------------------------------------------
>
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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
-------------------------------------------------------------

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