[ase-users] jacapo error

[Sharon H Chou]

Hi,

I removed the restart file (3.2.1-Al-norelax.nc) and ran the script
below again,

> #!/usr/bin/env python
> from ase.lattice.surface import *
> from ase.calculators.jacapo import *
>
> slab = fcc111('Al', size=(2,2,3), vacuum=10.0)
> slab.center()
>
> calc = Jacapo('3.2.1-Al-norelax.nc',
>               pw=300,
>               kpts=(2,2,1),
>               atoms=slab)
>
> print slab.get_potential_energy()
> print slab.get_forces()

But got the following error:

Traceback (most recent call last):
  File "Al_3layers.py", line 13, in <module>
    print slab.get_potential_energy()
  File "/usr/lib/python2.6/dist-packages/ase/atoms.py", line 494, in
get_potential_energy
    return self.calc.get_potential_energy(self)
  File
"/usr/lib/python2.6/dist-packages/ase/calculators/jacapo/jacapo.py",
line 2180, in get_potential_energy
    self.calculate()
  File
"/usr/lib/python2.6/dist-packages/ase/calculators/jacapo/jacapo.py",
line 2614, in calculate
    nelectrons = self.get_valence()
  File
"/usr/lib/python2.6/dist-packages/ase/calculators/jacapo/jacapo.py",
line 2474, in get_valence
    fullpsp = os.path.join(dacapopath, psp)
  File "/usr/lib/python2.6/posixpath.py", line 67, in join
    elif path == '' or path.endswith('/'):
AttributeError: 'NoneType' object has no attribute 'endswith'

Thank you for your help!
Sharon