[ase-users] Problem with ASE-Vasp

[Gaël Donval]

> I would like to post a new thread with a question of mine:
> 
> I have some problem with getting ASE running with Vasp as calculator.
> 
> For simplicity I have just used the example of the manual to make a fit with the equation of state and just changed the calculator and setting the environment variables as described in the manual:
> 
> 
> #!/usr/bin/env python
> 
> import numpy as np
> 
> from ase import Atoms
> from ase.io.trajectory import PickleTrajectory
> from ase.calculators.vasp import Vasp
> 
> 
> a = 4.0  # approximate lattice constant
> b = a / 2
> ag = Atoms('Ag',
>            cell=[(0,b,b), (b,0,b), (b,b,0)],
>            pbc=1,
>            calculator=Vasp(xc='PBE'))  # use VASP potential
> cell = ag.get_cell()
> traj = PickleTrajectory('Ag.traj', 'w')
> for x in np.linspace(0.95, 1.05, 5):
>     ag.set_cell(cell * x, scale_atoms=True)
>     traj.write(ag)
> 
> Unfortunately, it does not work, I get the following output in the commandline when running the script:
> 
> Traceback (most recent call last):
>   File "EOS_test.py", line 20, in <module>
>     traj.write(ag)
>   File "/usr/lib/python2.7/dist-packages/ase/io/trajectory.py", line 176, in write
>     d['energy'] = atoms.get_potential_energy()
>   File "/usr/lib/python2.7/dist-packages/ase/atoms.py", line 548, in get_potential_energy
>     return self._calc.get_potential_energy(self)
>   File "/usr/lib/python2.7/dist-packages/ase/calculators/vasp.py", line 583, in get_potential_energy
>     self.update(atoms)
>   File "/usr/lib/python2.7/dist-packages/ase/calculators/vasp.py", line 307, in update
>     self.calculate(atoms)
>   File "/usr/lib/python2.7/dist-packages/ase/calculators/vasp.py", line 447, in calculate
>     self.run()
>   File "/usr/lib/python2.7/dist-packages/ase/calculators/vasp.py", line 502, in run
>     execfile(vasp, {}, locals)
> IOError: [Errno 2] No such file or directory: '/home/siaufung/VASP/run_vasp.py:'
> 
> 
> Can anyone help me with this issue? I actually have a file "run_vasp.py" in the specified path. Why does the script return me the IOError?

If it is really there, then your script is not executable.

        chmod u+x /home/siaufung/VASP/run_vasp.py

should make it work. As an alternative approach, you can specify the
interpreter in the environment variable (i.e.
VASP_COMMAND="python /home/siaufung/VASP/run_vasp.py").

Note that you can also define the "VASP_COMMAND" variable on the fly
within your script. This is particularly interesting if you want to pass
options to your script that you only know at runtime.

Cheers,
Gael

> 
> Many thanks.
> 
> With kind regards,
> 
> Siaufung Dang
> 
> 
> 
> 
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