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

[Yuelin Li]

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
>
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