[ase-users] jacapo exception "can only specify Z or sym!"

[Sharon H Chou]

(PLEASE IGNORE MY PREVIOUS MESSAGE WITH SUBJECT "[ase-users] jacapo path
error?")

John - thank you for helping me troubleshoot! 

I ran the script below:

#!/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()

and also the script below:

#!/usr/bin/env python
from ase import *
from ase.calculators.jacapo import *
np.set_printoptions(precision=3,suppress=True)

for d in [1.05, 1.1, 1.15, 1.2, 1.25]: #possible bond lengths

    co = Atoms([Atom('C',[0,0,0]),
                Atom('O',[d,0,0])],
               cell=(6,6,6))

    calc = Jacapo('1.3.1-co_%1.2f.nc' % d,
                  pw=350,
                  ft=0.01,
                  atoms=co)
    
    print 'd = %1.2f ang' % d
    print 'energy = %f eV' % co.get_potential_energy()
    print 'forces = (eV/ang)\n', co.get_forces()
    print '' #blank line

    calc.strip() #removes large variables we don't need now.

* * *

Both times I got the error below:

Traceback (most recent call last):
  File "geometry.py", line 15, in <module>
    atoms=co)
  File
"/usr/lib/python2.6/dist-packages/ase/calculators/jacapo/jacapo.py",
line 231, in __init__
    self.set_nc(nc)
  File
"/usr/lib/python2.6/dist-packages/ase/calculators/jacapo/jacapo.py",
line 1135, in set_nc
    self.update_input_parameters()
  File
"/usr/lib/python2.6/dist-packages/ase/calculators/jacapo/jacapo.py",
line 383, in update_input_parameters
    self.pars[key] = eval(getf)
  File "<string>", line 1, in <module>
  File
"/usr/lib/python2.6/dist-packages/ase/calculators/jacapo/jacapo.py",
line 2257, in get_psp
    raise Exception, 'You can only specify Z or sym!'
Exception: You can only specify Z or sym!

I couldn't see how the Z and sym parameters are both specified... please
explain?

Thanks!
Sharon