rank=396 L00: Traceback (most recent call last):
rank=396 L01:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/__init__.py", line 196, in main
rank=396 L02:     runpy.run_path(gpaw_args.script, run_name='__main__')
rank=396 L03:   File "/opt/sw/x86_64/glibc-2.17/ivybridge-ep/python/2.7.11/intel/16.0.1/lib/python2.7/runpy.py", line 240, in run_path
rank=396 L04:     return _run_module_code(code, init_globals, run_name, path_name)
rank=396 L05:   File "/opt/sw/x86_64/glibc-2.17/ivybridge-ep/python/2.7.11/intel/16.0.1/lib/python2.7/runpy.py", line 82, in _run_module_code
rank=396 L06:     mod_name, mod_fname, mod_loader, pkg_name)
rank=396 L07:   File "/opt/sw/x86_64/glibc-2.17/ivybridge-ep/python/2.7.11/intel/16.0.1/lib/python2.7/runpy.py", line 72, in _run_code
rank=396 L08:     exec code in run_globals
rank=396 L09:   File "xps_script.py", line 102, in <module>
rank=396 L10:     e4 = atoms.get_potential_energy() + calc.get_reference_energy()
rank=396 L11:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/ase-3.15.1b1-py2.7.egg/ase/atoms.py", line 684, in get_potential_energy
rank=396 L12:     energy = self._calc.get_potential_energy(self)
rank=396 L13:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/ase-3.15.1b1-py2.7.egg/ase/calculators/calculator.py", line 441, in get_potential_energy
rank=396 L14:     energy = self.get_property('energy', atoms)
rank=396 L15:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/ase-3.15.1b1-py2.7.egg/ase/calculators/calculator.py", line 486, in get_property
rank=396 L16:     self.calculate(atoms, [name], system_changes)
rank=396 L17:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/calculator.py", line 281, in calculate
rank=396 L18:     self.log, self.call_observers)
rank=396 L19:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/scf.py", line 61, in run
rank=396 L20:     wfs.eigensolver.iterate(ham, wfs)
rank=396 L21:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/eigensolvers/eigensolver.py", line 66, in iterate
rank=396 L22:     wfs.overlap.orthonormalize(wfs, kpt)
rank=396 L23:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/overlap.py", line 91, in orthonormalize
rank=396 L24:     self.ksl.inverse_cholesky(S_nn)
rank=396 L25:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/kohnsham_layouts.py", line 154, in inverse_cholesky
rank=396 L26:     self._inverse_cholesky(S_NN)
rank=396 L27:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/kohnsham_layouts.py", line 162, in _inverse_cholesky
rank=396 L28:     inverse_cholesky(S_NN)
rank=396 L29:   File "/home/lv70811/susit5/.local/lib/python2.7/site-packages/gpaw/utilities/lapack.py", line 123, in inverse_cholesky
rank=396 L30:     raise RuntimeError('inverse_cholesky error: %d' % info)
rank=396 L31: RuntimeError: inverse_cholesky error: 1
GPAW CLEANUP (node 396): <type 'exceptions.RuntimeError'> occurred.  Calling MPI_Abort!
application called MPI_Abort(MPI_COMM_WORLD, 42) - process 540