[gpaw-users] env var GPAW_SETUP

[Ask Hjorth Larsen]

Dear Uma

Did gpaw-install-setups not work?  If not, what happened?

I cannot see why exactly the error appears, but /usr/games is not what
one would consider a traditionalist choice of GPAW setup path
(although nothing is wrong with it and, indeed, I sort of approve).

Best regards
Ask

2014-08-28 0:21 GMT+02:00 Uma Mahendra Kumar K <umamahendra at vit.ac.in>:
> 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
>
> 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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