[gpaw-users] env var GPAW_SETUP

[Marcin Dulak]

On 08/28/2014 12:21 AM, Uma Mahendra Kumar K wrote:
> Dear GPAW users,
>
>       I am about to set GPAW_SETUP_PATH.
> when i echo $GPAW_SETUP_PATH, its points the right location.
>
> uma at mahi:~/Desktop/si_gw$ echo $GPAW_SETUP_PATH
> */home/uma/gpaw-setups-0.9.11271*:/usr/lib/lightdm/lightdm:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games
Are the setup files present in that directory?
What is the output of:
ls -1 */home/uma/gpaw-setups-0.9.11271* | head -n 2

Best regards,

Marcin
>
> however i am seeing error in execution as
>
> You need to set the GPAW_SETUP_PATH environment variable to point to
> the directory where the setup files are stored.  See
> http://wiki.fysik.dtu.dk/gpaw/install/installationguide.html for details.
> Traceback (most recent call last):
>   File "si_bands.py", line 14, in <module>
>     si.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/local/lib/python2.7/dist-packages/gpaw/aseinterface.py", 
> line 37, in get_potential_energy
>     self.calculate(atoms, converge=True)
>   File "/usr/local/lib/python2.7/dist-packages/gpaw/paw.py", line 227, 
> in calculate
>     self.initialize(atoms)
>   File "/usr/local/lib/python2.7/dist-packages/gpaw/paw.py", line 348, 
> in initialize
>     setups = Setups(Z_a, par.setups, par.basis, par.lmax, xc, world)
>   File "/usr/local/lib/python2.7/dist-packages/gpaw/setup.py", line 
> 1040, in __init__
>     basis, setupdata=setupdata, world=world)
>   File "/usr/local/lib/python2.7/dist-packages/gpaw/setup.py", line 
> 57, in create_setup
>     world=world)
>   File "/usr/local/lib/python2.7/dist-packages/gpaw/setup_data.py", 
> line 105, in __init__
>     self.read_xml(world=world)
>   File "/usr/local/lib/python2.7/dist-packages/gpaw/setup_data.py", 
> line 118, in read_xml
>     PAWXMLParser(self).parse(source=source, world=world)
>   File "/usr/local/lib/python2.7/dist-packages/gpaw/setup_data.py", 
> line 417, in parse
>     setup.symbol))
> RuntimeError: Could not find paw.PBE-setup for "Si".
> GPAW CLEANUP for serial binary: <type 'exceptions.RuntimeError'> 
> occured. Calling sys.exit()
>
>
> I am just running the silicon band structure calculation tutorial.
> Please help me fixing this problem.
>
> Mahendra
>
>
>
>
>
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