[gpaw-users] env var GPAW_SETUP

[Uma Mahendra Kumar K]

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



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20140827/586f3e7f/attachment.html>