[gpaw-users] optB88-vdW

[Jess Wellendorff]

All right, I will attempt to fix this issue in gpaw then.

On 11/27/2013 08:49 AM, Glen Jenness wrote:
> 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 <mailto: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 <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  <mailto:jewe at slac.stanford.edu>
>     -------------------------------------------------------------
>
>
>
>
> -- 
> 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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