[ase-users] jacapo error (Sharon H Chou)

[John Kitchin]

this looks like $DACAPOPATH is not set

somewhere in your .bashrc (or other rc) you should set it and point it to
the directory containing the symlinks for the pseudpotetials.

this command will show you what is set:

echo $DACAPOPATH

for csh you need something like this:
setenv DACAPOPATH $HOME/dacapo-j/psp

except pointing to your psp directory.

j







> Message: 4
> Date: Tue, 08 Feb 2011 01:28:01 -0800
> From: Sharon H Chou <cnorahs at stanford.edu>
> Subject: [ase-users]  jacapo error
> To: ase-users at listserv.fysik.dtu.dk
> Message-ID: <1297157281.2040.3.camel at mystic-architect-desktop>
> Content-Type: text/plain; charset="UTF-8"
>
> 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
>
>
>
>
> -
>
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