[ase-users] [ase-user] jacapo error

[Sharon H Chou]

Thanks for debugging -

I ran the bash command
export DACAPOPATH=$HOME/ase/ase/calculators/jacapo/tools
and copied the *.pseudo files into the directory above,


When I ran the script below from 
http://gilgamesh.cheme.cmu.edu/doc/software/jacapo/3-surfaces/3.2-surface-relaxation/3.2.0-surface-relaxation.html

#!/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()


I got the error below,

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 2661, in calculate
    f = open(txt, 'r')
IOError: [Errno 2] No such file or directory: '3.2.1-Al-norelax.txt'

Seems like it's looking for a text file that never got created, what
lines should I add in the original script?