[gpaw-users] Help-GPAW error

[Ask Hjorth Larsen]

Hi  Umer

I am taking the liberty of CC'ing this to the gpaw users list.  Please
direct any future gpaw-related questions to the list.

See below.

2012/7/26 Umer Ilyas <umerilyas4 at gmail.com>:
> Hello,
>
> I am Masters student and beginner user of GPAW.
>
> My problem is, I am getting error while running following program. GPAW
> seems to be running fine.
> Calculation with just LCAO mode also runs. But when i add basis "sz"...it
> give error.
>
> from ase import *
> from gpaw import *
> import numpy as np
> d=2
> nkpt=60
> kpts=np.zeros((nkpt,3))
> kpts[:,2]=np.arange(-nkpt/2,nkpt/2)/float(nkpt)
> chain=Atoms('H',positions=[(2.5,2.5,0)],cell=[5,5,d],pbc=(False,False,True))
> calc=GPAW(mode='lcao',basis='sz',kpts=kpts,usesymm=None)
> chain.set_calculator(calc)
> chain.get_potential_energy()
>
> OUTPUT:
> You need to set the GPAW_SETUP_PATH environment variable to point to
> the directory where the basis set files are stored.  See
>
>   http://wiki.fysik.dtu.dk/gpaw/Setups
>
> for details.
> Traceback (most recent call last):
>   File "4-1.py", line 16, in <module>
>     chain.get_potential_energy()
>   File "/home/ubuntu/ase/ase/atoms.py", line 526, in get_potential_energy
>     return self._calc.get_potential_energy(self)
>   File "/home/ubuntu/gpaw-0.8.0.8092/gpaw/aseinterface.py", line 37, in
> get_potential_energy
>     self.calculate(atoms, converge=True)
>   File "/home/ubuntu/gpaw-0.8.0.8092/gpaw/paw.py", line 221, in calculate
>     self.initialize(atoms)
>   File "/home/ubuntu/gpaw-0.8.0.8092/gpaw/paw.py", line 359, in initialize
>     setups = Setups(Z_a, par.setups, par.basis, par.lmax, xc, world)
>   File "/home/ubuntu/gpaw-0.8.0.8092/gpaw/setup.py", line 1006, in __init__
>     basis = Basis(symbol, basis, world=world)
>   File "/home/ubuntu/gpaw-0.8.0.8092/gpaw/basis_data.py", line 59, in
> __init__
>     self.read_xml(world=world)
>   File "/home/ubuntu/gpaw-0.8.0.8092/gpaw/basis_data.py", line 76, in
> read_xml
>     parser.parse(filename, world=world)
>   File "/home/ubuntu/gpaw-0.8.0.8092/gpaw/basis_data.py", line 207, in parse
>     (name, basis.symbol))
> RuntimeError: Could not find "sz" basis for "H".
> GPAW CLEANUP for serial binary: <type 'exceptions.RuntimeError'> occured.
> Calling sys.exit()
> Memory usage: 16.39 MB
>
> It runs fine, if i dont add basis='sz'
>
> Kindly help me in this regard.
>
> Waiting for your reply.
>
> --
> Regards,
> Umer Ilyas
>


There is no 'sz' basis included by default.  Normally one would use
the 'dzp' basis set.  If you want to take an 'sz' basis from the 'dzp'
basis (which is a reasonable thing to do, to the extent that using a
single-zeta basis is considered reasonable), use the syntax
basis='sz(dzp)'.  See also the manual.  Alternatively it is possible
to generate one's own basis sets.

Best regards
Ask