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

[Marcin Dulak]

Hi,

Sharon H Chou wrote:
> 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'
>
>   
you produce this error if you remove '3.2.1-Al-norelax.txt' while dacapo 
still running.
Could this be the reason?

Marcin

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

-- 
***********************************
 
Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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