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

[Nichols A. Romero]

Looks like ScaLAPACK's inverse Cholesky failed. 

Did you run your regression tests in parallel? Did they all pass? 

----- Original Message -----


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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-- 
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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