[gpaw-users] : gpaw.KohnShamConvergenceError: Did not converge!

[Yuelin Li]

The test went thru with no problem. What's the next?



On 11/10/2010 1:41 PM, Nichols A. Romero wrote:
> You need to test the MPI version with 4 cores if I recall correctly. You
> don't
> need 4 cores to run this test. But you will need MPI.
>
> mpirun -np 4 gpaw-python <gpaw_dir>/gpaw/test/test.py
>
> ------------------------------------------------------------------------
>
>     Nic,
>
>     I also suspected that the first time I saw this so I tried the test
>     (see the following) and it did not complain about anything.
>
>     gpaw-python `which gpaw-test` 2>&1 | tee test.log
>
>     Is this test sufficient?
>
>     On 11/10/2010 13:24, Nichols A. Romero wrote:
>
>         Looks like ScaLAPACK's inverse Cholesky failed.
>
>         Did you run your regression tests in parallel? Did they all pass?
>
>         ------------------------------------------------------------------------
>
>             Using more bands now, I have the following error
>
>              >>> e1 = slab.get_potential_energy()
>             Traceback (most recent call last):
>             File "<stdin>", line 1, in <module>
>             File "/home/ylli/ase/ase/atoms.py", line 503, in
>             get_potential_energy
>             return self.calc.get_potential_energy(self)
>             File
>             "/usr/lib/python2.6/dist-packages/gpaw/aseinterface.py",
>             line 32, in get_potential_energy
>             self.calculate(atoms, converge=True)
>             File "/usr/lib/python2.6/dist-packages/gpaw/paw.py", line
>             265, in calculate
>             self.occupations):
>             File "/usr/lib/python2.6/dist-packages/gpaw/scf.py", line
>             46, in run
>             wfs.eigensolver.iterate(hamiltonian, wfs)
>             File
>             "/usr/lib/python2.6/dist-packages/gpaw/eigensolvers/eigensolver.py",
>             line 65, in iterate
>             wfs.orthonormalize()
>             File
>             "/usr/lib/python2.6/dist-packages/gpaw/wavefunctions/fdpw.py",
>             line 190, in orthonormalize
>             self.overlap.orthonormalize(self, kpt)
>             File "/usr/lib/python2.6/dist-packages/gpaw/overlap.py",
>             line 76, in orthonormalize
>             self.ksl.inverse_cholesky(S_nn)
>             File "/usr/lib/python2.6/dist-packages/gpaw/blacs.py", line
>             620, in inverse_cholesky
>             raise RuntimeError('Failed to orthogonalize: %d' % info)
>             RuntimeError: Failed to orthogonalize: 20
>
>
>             On 11/9/2010 12:54, Christian Glinsvad wrote:
>
>
>                 Hi
>
>                 Include more unoccupied bands in your calculation. 35
>                 valence electrons
>                 barely fit into the 18 bands - it converges just fine
>                 with 24 bands.
>
>                 Regards
>                 Christian Glinsvad
>
>                 On Tue, 9 Nov 2010, Yuelin Li wrote:
>
>                     I have a simple script but could not find how to
>                     make the calculation
>                     converge. When encountering such problem, what is
>                     the general way to get
>                     around it? Thanks.
>                     ------------------------------------------
>
>                     from ase import Atoms, Atom
>                     from gpaw import GPAW
>
>                     from ase.visualize import view
>                     from ase.io import write
>                     a = 3.937
>                     d = a /2
>                     slab = Atoms(['Ca','Mn','O','O','O'],
>                     positions=[(d, d, d),(0, 0, 0),(d, 0, 0),(0, d,
>                     0),(0, 0, d)],
>                     cell=(a, a, a),pbc=(1,1,1))
>
>                     write('slab.xyz', slab)
>                     view(slab)
>
>                     # gpaw calculator:
>                     calc = GPAW(h=0.18, nbands=18, xc='PBE',
>                     kpts=(6,6,6), txt='CMO.out')
>                     slab.set_calculator(calc)
>
>                     e1 = slab.get_potential_energy()
>
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>
>
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>
>
>
>         --
>         Nichols A. Romero, Ph.D.
>         Argonne Leadership Computing Facility
>         Argonne National Laboratory
>         Building 240 Room 2-127
>         9700 South Cass Avenue
>         Argonne, IL 60490
>         (630) 252-3441
>
>
>
>
> --
> Nichols A. Romero, Ph.D.
> Argonne Leadership Computing Facility
> Argonne National Laboratory
> Building 240 Room 2-127
> 9700 South Cass Avenue
> Argonne, IL 60490
> (630) 252-3441
>