[ase-users] ASE and ABINIT Calculator

[Hesam]

Dear All,

I am a beginner in ASE and trying to use ABINIT DFT code from ASE. MY OS is
UBUNTU.
I have downloaded ABINIT binary code and extract it in the
/home/work/abinit-5.4.3 and try to export following variables
*
export ABINIT_SCRIPT=/home/work/abinit.py
*
*export ABINIT_PP_PATH=/home/work/abinit-5.3.4/tests/Psps_for_test*

And in the abinit.py which is /home/work/ in I have
*import os
abinit = '/home/work/abinit-5.3.4'
exitcode = os.system('%s < %s.files > %s.log' % (abinit, label, label))
*
However when I try to run simple Si bulk simulation I get following error:

*Traceback (most recent call last):
  File "Test_ASE_Abinit.py", line 21, in <module>
    e = bulk.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/abinit.py", line
204, in get_potential_energy
    self.update(atoms)
  File "/usr/lib/python2.7/dist-packages/ase/calculators/abinit.py", line
103, in update
    self.initialize(atoms)
  File "/usr/lib/python2.7/dist-packages/ase/calculators/abinit.py", line
199, in initialize
    raise RuntimeError('No pseudopotential for %s!' % symbol)
RuntimeError: No pseudopotential for Si!*

*It seems that it couldn't find the pseudo-potential despite I have it in
the folder, I also tried for aluminum and get the same error.*

Please help me with this problem.
Many Thanks
Hesam

<ase-users at listserv.fysik.dtu.dk>
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