[gpaw-users] RuntimeError: inverse_cholesky error: 1
d.davelou at materials.uoc.gr
d.davelou at materials.uoc.gr
Tue Nov 25 12:41:24 CET 2014
I forgot to say that I have added two Sulfurs at the W-end in order to
have a stable structure.So the total width includes the addatoms.
Davelou Dafni
Quoting d.davelou at materials.uoc.gr:
> 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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