[gpaw-users] RuntimeError: inverse_cholesky error: 1

d.davelou at materials.uoc.gr d.davelou at materials.uoc.gr
Tue Nov 25 12:15:13 CET 2014 

Hello again,

This is the calculator I use for a structure with a width of four WS2  
on the y axis.The parameters here are the right parameters according  
to the MoS2 structure.Also I have adding to the program an occasional  
writer for the .gpw files and the calculation stops long after some  
.gpw files are created.

--------------------------------------------------------------------
nb=272
gx=16
gy=4*round((gx/4.0)*flake.cell[1][1]/flake.cell[0][0])
gz=4*round((gx/4.0)*flake.cell[2][2]/flake.cell[0][0])

calc = GPAW(gpts=(gx,gy,gz),
             kpts=(4,1,1),
             xc = 'PBE',
             nbands=nb,
             convergence = {'bands':-200},
             occupations = FermiDirac(width = 0.015),
             eigensolver = 'cg',
             spinpol = False,
             txt = name + '.txt',
             )
flake.set_calculator(calc)

-------------------------------------------------------------------

Davelou Dafni


Quoting Tristan Maxson <tgmaxson at gmail.com>:

> A more detailed input file / starting set up would be helpful to debug
> here.  Please attach something so we can look at how you are running the
> calculation.
>
> Thank you,
> Tristan Maxson
>
> On Tue, Nov 25, 2014 at 5:52 AM, <d.davelou at materials.uoc.gr> wrote:
>
>> Hello,
>>
>> I'm a new gpaw user and I've come against this inverse cholesky error.I am
>> studying dichalcogenide ribbons and I try to calculate the relaxed
>> structures' wavefunctions but I keep getting this error.I have already
>> tried changing the number of bands in the calculation, the width in the
>> fermidirac equation and the eigensolver parameter I use is 'cg'.In the past
>> I studied the relaxed structure in MoS2, so I have an idea in what should
>> be the correct calculation parameters but they don't seem to work for
>> WS2.If anyone could guide me on what should I do I would appreciate it!
>>
>> This is what my error.txt file shows:
>>
>> "Traceback (most recent call last):
>> Traceback (most recent call last):
>> Traceback (most recent call last):
>> Traceback (most recent call last):
>> Traceback (most recent call last):
>> Traceback (most recent call last):
>>   File "230_kohn_017.py", line 86, in ?
>>     relax.run(fmax=0.05)
>>   File "230_kohn_017.py", line 86, in ?
>>     relax.run(fmax=0.05)
>>   File "230_kohn_017.py", line 86, in ?
>>   File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
>> 114, in run
>>     f = self.atoms.get_forces()
>>   File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
>> 114, in run
>>     relax.run(fmax=0.05)
>>     f = self.atoms.get_forces()
>>   File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
>> get_forces
>>   File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
>> 114, in run
>>     f = self.atoms.get_forces()
>>   File "230_kohn_017.py", line 86, in ?
>>       File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
>> get_forces
>>   File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
>> get_forces
>>   File "230_kohn_017.py", line 86, in ?
>>     relax.run(fmax=0.05)
>> relax.run(fmax=0.05)
>>   File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
>> 114, in run
>>   File "230_kohn_017.py", line 86, in ?
>>     forces = self._calc.get_forces(self)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
>> 71, in get_forces
>>   File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
>> 114, in run
>>     f = self.atoms.get_forces()
>>   File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
>> get_forces
>>     relax.run(fmax=0.05)
>>     force_call_to_set_positions=force_call_to_set_positions)
>>     f = self.atoms.get_forces()
>>   File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
>> 114, in run
>>     f = self.atoms.get_forces()
>>   File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
>> get_forces
>>     forces = self._calc.get_forces(self)
>>     forces = self._calc.get_forces(self)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
>> 71, in get_forces
>>     force_call_to_set_positions=force_call_to_set_positions)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
>> calculate
>>   File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
>> get_forces
>>   File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
>> calculate
>>     forces = self._calc.get_forces(self)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
>> 71, in get_forces
>>   File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
>> 71, in get_forces
>>     force_call_to_set_positions=force_call_to_set_positions)
>>     self.occupations):
>>   File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
>>     wfs.eigensolver.iterate(hamiltonian, wfs)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
>> calculate
>>     force_call_to_set_positions=force_call_to_set_positions)
>>     self.occupations):
>>   File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
>>     wfs.eigensolver.iterate(hamiltonian, wfs)
>>   File  
>> "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
>> line 71, in iterate
>>     wfs.orthonormalize()
>>   File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
>> line 234, in orthonormalize
>>   File  
>> "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
>> line 71, in iterate
>>     wfs.orthonormalize()
>>     forces = self._calc.get_forces(self)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
>> 71, in get_forces
>>     force_call_to_set_positions=force_call_to_set_positions)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
>> calculate
>>     forces = self._calc.get_forces(self)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
>> 71, in get_forces
>>     force_call_to_set_positions=force_call_to_set_positions)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
>> calculate
>>   File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
>> line 234, in orthonormalize
>>     self.occupations):
>>   File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
>>   File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
>> calculate
>>     self.occupations):
>>   File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
>>     wfs.eigensolver.iterate(hamiltonian, wfs)
>>     self.overlap.orthonormalize(self, kpt)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
>> orthonormalize
>>     self.occupations):
>>   File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
>>     self.overlap.orthonormalize(self, kpt)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
>> orthonormalize
>>     self.occupations):
>>   File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
>>   File  
>> "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
>> line 71, in iterate
>>     wfs.orthonormalize()
>>   File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
>> line 234, in orthonormalize
>>     wfs.eigensolver.iterate(hamiltonian, wfs)
>>   File  
>> "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
>> line 71, in iterate
>>     wfs.orthonormalize()
>>   File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
>> line 234, in orthonormalize
>>     self.ksl.inverse_cholesky(S_nn)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 148, in inverse_cholesky
>>     self._inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 155, in _inverse_cholesky
>>     wfs.eigensolver.iterate(hamiltonian, wfs)
>>   File  
>> "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
>> line 71, in iterate
>>     wfs.orthonormalize()
>>   File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
>> line 234, in orthonormalize
>>     wfs.eigensolver.iterate(hamiltonian, wfs)
>>   File  
>> "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
>> line 71, in iterate
>>     wfs.orthonormalize()
>>   File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
>> line 234, in orthonormalize
>>     self.ksl.inverse_cholesky(S_nn)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 148, in inverse_cholesky
>>     self._inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 155, in _inverse_cholesky
>>     self.overlap.orthonormalize(self, kpt)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
>> orthonormalize
>>     self.ksl.inverse_cholesky(S_nn)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 148, in inverse_cholesky
>>     inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
>> line 99, in inverse_cholesky
>>     self.overlap.orthonormalize(self, kpt)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
>> orthonormalize
>>     self.ksl.inverse_cholesky(S_nn)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 148, in inverse_cholesky
>>     inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
>> line 99, in inverse_cholesky
>>     raise RuntimeError('inverse_cholesky error: %d' % info)
>>     self.overlap.orthonormalize(self, kpt)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
>> orthonormalize
>>     self.ksl.inverse_cholesky(S_nn)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 148, in inverse_cholesky
>>     self._inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 155, in _inverse_cholesky
>>     inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
>> line 99, in inverse_cholesky
>>     raise RuntimeError('inverse_cholesky error: %d' % info)
>> RuntimeError    self._inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 155, in _inverse_cholesky
>> RuntimeError: inverse_cholesky error: 1
>>     self.overlap.orthonormalize(self, kpt)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
>> orthonormalize
>>     self.ksl.inverse_cholesky(S_nn)
>>     self._inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 155, in _inverse_cholesky
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 148, in inverse_cholesky
>>     raise RuntimeError('inverse_cholesky error: %d' % info)
>> : inverse_cholesky error: 1
>>     inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
>> line 99, in inverse_cholesky
>>     raise RuntimeError('inverse_cholesky error: %d' % info)
>> GPAW CLEANUP (node 9): exceptions.RuntimeError occurred.  Calling
>> MPI_Abort!
>>     self._inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 155, in _inverse_cholesky
>> RuntimeError: inverse_cholesky error: 1
>> GPAW CLEANUP (node 7): exceptions.RuntimeError occurred.  Calling
>> MPI_Abort!
>>     inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
>> line 99, in inverse_cholesky
>>     raise RuntimeError('inverse_cholesky error: %d' % info)
>> RuntimeError: GPAW CLEANUP (node 8): exceptions.RuntimeError occurred.
>> Calling MPI_Abort!
>> RuntimeError: inverse_cholesky error: 1
>>     inverse_cholesky(S_NN)
>> inverse_cholesky error: 1
>> GPAW CLEANUP (node 10): exceptions.RuntimeError occurred.  Calling
>> MPI_Abort!
>> GPAW CLEANUP (node 6): exceptions.RuntimeError occurred.  Calling
>> MPI_Abort!
>>   File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
>> line 99, in inverse_cholesky
>>     raise RuntimeError('inverse_cholesky error: %d' % info)
>> RuntimeError: inverse_cholesky error: 1
>> GPAW CLEANUP (node 11): exceptions.RuntimeError occurred.  Calling
>> MPI_Abort!
>> Traceback (most recent call last):
>> Traceback (most recent call last):
>> Traceback (most recent call last):
>> Traceback (most recent call last):
>> Traceback (most recent call last):
>> Traceback (most recent call last):
>>   File "230_kohn_017.py", line 86, in ?
>>     relax.run(fmax=0.05)
>>   File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
>> 114, in run
>>     f = self.atoms.get_forces()
>>   File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
>> get_forces
>>     forces = self._calc.get_forces(self)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
>> 71, in get_forces
>>     force_call_to_set_positions=force_call_to_set_positions)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
>> calculate
>>     self.occupations):
>>   File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
>>     wfs.eigensolver.iterate(hamiltonian, wfs)
>>   File  
>> "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
>> line 71, in iterate
>>   File "230_kohn_017.py", line 86, in ?
>>     wfs.orthonormalize()
>>   File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
>> line 234, in orthonormalize
>>     relax.run(fmax=0.05)
>>     self.overlap.orthonormalize(self, kpt)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
>> orthonormalize
>>   File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
>> 114, in run
>>     f = self.atoms.get_forces()
>>     self.ksl.inverse_cholesky(S_nn)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 148, in inverse_cholesky
>>   File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
>> get_forces
>>     self._inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 155, in _inverse_cholesky
>>     forces = self._calc.get_forces(self)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
>> 71, in get_forces
>>     inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
>> line 99, in inverse_cholesky
>>     raise RuntimeError('inverse_cholesky error: %d' % info)
>> RuntimeError: inverse_cholesky error: 1
>>     force_call_to_set_positions=force_call_to_set_positions)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
>> calculate
>>   File "230_kohn_017.py", line 86, in ?
>>     GPAW CLEANUP (node 0): exceptions.RuntimeError occurred.  Calling
>> MPI_Abort!
>>     self.occupations):
>>   File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
>> relax.run(fmax=0.05)
>>     wfs.eigensolver.iterate(hamiltonian, wfs)
>>   File  
>> "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
>> line 71, in iterate
>>     wfs.orthonormalize()
>>   File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
>> line 234, in orthonormalize
>>   File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
>> 114, in run
>>     f = self.atoms.get_forces()
>>   File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
>> get_forces
>>     self.overlap.orthonormalize(self, kpt)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
>> orthonormalize
>>   File "230_kohn_017.py", line 86, in ?
>>     relax.run(fmax=0.05)
>>     self.ksl.inverse_cholesky(S_nn)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 148, in inverse_cholesky
>>   File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
>> 114, in run
>>     self._inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 155, in _inverse_cholesky
>>     forces = self._calc.get_forces(self)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
>> 71, in get_forces
>>     f = self.atoms.get_forces()
>>   File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
>> get_forces
>>     inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
>> line 99, in inverse_cholesky
>>     raise RuntimeError('inverse_cholesky error: %d' % info)
>>     force_call_to_set_positions=force_call_to_set_positions)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
>> calculate
>> RuntimeError: inverse_cholesky error: 1
>>   File "230_kohn_017.py", line 86, in ?
>> GPAW CLEANUP (node 1): exceptions.RuntimeError occurred.  Calling
>> MPI_Abort!
>>     relax.run(fmax=0.05)
>>     self.occupations):
>>   File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
>> 114, in run
>>   File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
>>     wfs.eigensolver.iterate(hamiltonian, wfs)
>>   File  
>> "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
>> line 71, in iterate
>>     forces = self._calc.get_forces(self)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
>> 71, in get_forces
>>     f = self.atoms.get_forces()
>>   File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
>> get_forces
>>     wfs.orthonormalize()
>>   File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
>> line 234, in orthonormalize
>>     force_call_to_set_positions=force_call_to_set_positions)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
>> calculate
>>     forces = self._calc.get_forces(self)
>>   File "230_kohn_017.py", line 86, in ?
>>     relax.run(fmax=0.05)
>>     self.occupations):
>>   File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
>>     self.overlap.orthonormalize(self, kpt)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
>> orthonormalize
>>       File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py",
>> line 71, in get_forces
>>     force_call_to_set_positions=force_call_to_set_positions)
>>   File "/usr/lib/python2.4/site-packages/ase/optimize/optimize.py", line
>> 114, in run
>>     f = self.atoms.get_forces()
>>     wfs.eigensolver.iterate(hamiltonian, wfs)
>>   File  
>> "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
>> line 71, in iterate
>> self.ksl.inverse_cholesky(S_nn)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 148, in inverse_cholesky
>>   File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
>> calculate
>>   File "/usr/lib/python2.4/site-packages/ase/atoms.py", line 568, in
>> get_forces
>>     wfs.orthonormalize()
>>     self._inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 155, in _inverse_cholesky
>>     inverse_cholesky(S_NN)
>>     self.occupations):
>>   File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
>>     wfs.eigensolver.iterate(hamiltonian, wfs)
>>   File  
>> "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
>> line 71, in iterate
>>   File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
>> line 234, in orthonormalize
>>   File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
>> line 99, in inverse_cholesky
>>     wfs.orthonormalize()
>>   File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
>> line 234, in orthonormalize
>>     self.overlap.orthonormalize(self, kpt)
>>     raise RuntimeError('inverse_cholesky error: %d' % info)
>> RuntimeError: inverse_cholesky error: 1
>>     forces = self._calc.get_forces(self)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/aseinterface.py", line
>> 71, in get_forces
>>       File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94,
>> in orthonormalize
>>     self.ksl.inverse_cholesky(S_nn)
>>     self.overlap.orthonormalize(self, kpt)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
>> orthonormalize
>>     self.ksl.inverse_cholesky(S_nn)
>> GPAW CLEANUP (node 3): exceptions.RuntimeError occurred.  Calling
>> MPI_Abort!
>>   File "/usr/lib64/python2.4/site-packages/gpaw/paw.py", line 261, in
>> calculate
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 148, in inverse_cholesky
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 148, in inverse_cholesky
>>     self.occupations):
>>     self._inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 155, in _inverse_cholesky
>>   File "/usr/lib64/python2.4/site-packages/gpaw/scf.py", line 46, in run
>>     wfs.eigensolver.iterate(hamiltonian, wfs)
>>     self._inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 155, in _inverse_cholesky
>>     inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
>> line 99, in inverse_cholesky
>>   File  
>> "/usr/lib64/python2.4/site-packages/gpaw/eigensolvers/eigensolver.py",
>> line 71, in iterate
>>     wfs.orthonormalize()
>>   File "/usr/lib64/python2.4/site-packages/gpaw/wavefunctions/fdpw.py",
>> line 234, in orthonormalize
>>     inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
>> line 99, in inverse_cholesky
>>     raise RuntimeError('inverse_cholesky error: %d' % info)
>> RuntimeError: inverse_cholesky error: 1
>>     self.overlap.orthonormalize(self, kpt)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/overlap.py", line 94, in
>> orthonormalize
>> GPAW CLEANUP (node 5): exceptions.RuntimeError occurred.  Calling
>> MPI_Abort!
>>     self.ksl.inverse_cholesky(S_nn)
>>     raise RuntimeError('inverse_cholesky error: %d' % info)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 148, in inverse_cholesky
>>     self._inverse_cholesky(S_NN)
>> RuntimeError: inverse_cholesky error: 1
>>   File "/usr/lib64/python2.4/site-packages/gpaw/kohnsham_layouts.py",
>> line 155, in _inverse_cholesky
>> GPAW CLEANUP (node 2): exceptions.RuntimeError occurred.  Calling
>> MPI_Abort!
>>     inverse_cholesky(S_NN)
>>   File "/usr/lib64/python2.4/site-packages/gpaw/utilities/lapack.py",
>> line 99, in inverse_cholesky
>>     raise RuntimeError('inverse_cholesky error: %d' % info)
>> RuntimeError: inverse_cholesky error: 1
>> GPAW CLEANUP (node 4): exceptions.RuntimeError occurred.  Calling
>> MPI_Abort!
>> --------------------------------------------------------------------------
>> MPI_ABORT was invoked on rank 6 in communicator MPI_COMM_WORLD
>> with errorcode 42.
>>
>> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
>> You may or may not see output from other processes, depending on
>> exactly when Open MPI kills them.
>> --------------------------------------------------------------------------
>> --------------------------------------------------------------------------
>> mpirun has exited due to process rank 7 with PID 24307 on
>> node mst-11a exiting without calling "finalize". This may
>> have caused other processes in the application to be
>> terminated by signals sent by mpirun (as reported here).
>> --------------------------------------------------------------------------
>> [mst-11a:24299] 5 more processes have sent help message help-mpi-api.txt /
>> mpi-abort
>> [mst-11a:24299] Set MCA parameter "orte_base_help_aggregate" to 0 to see
>> all help / error messages"
>>
>> Thank you very much,
>> Davelou Dafni
>>
>>
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>> gpaw-users at listserv.fysik.dtu.dk
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