[ase-users] jacapo error

[Marcin Dulak]

Hi,

Sharon H Chou wrote:
> 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'
>   
most likely the DACAPOPATH environment variable is not set.
Please install the pseudopotentials and set the variable as described 
here 
https://wiki.fysik.dtu.dk/dacapo/Installation#installing-the-pseudopotentials

Marcin
> Thank you for your help!
> Sharon
>
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
>   

-- 
***********************************
 
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

***********************************