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

[Yuelin Li]

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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