[gpaw-users] "Failed to orthogonalize" error when running on 4 processors

[Jakob Blomqvist]

It seems to be a problem for only 4 processors (as far as I can interpret) and using h<=0.20 , and in this case kpts=(4,4,4) other times for kpts=(6,6,6)

Anyone?

gpaw textfile for h=0.2, kpts(4,4,4) and 4 processors shows:
*********************
Unit Cell:
           Periodic     X           Y           Z      Points  Spacing
  --------------------------------------------------------------------
  1. axis:    yes    4.600000    0.000000    0.000000    24     0.1917
  2. axis:    yes    0.000000    4.600000    0.000000    24     0.1917
  3. axis:    yes    0.000000    0.000000    4.970000    24     0.2071
...
...
Total number of cores used: 4
Parallelization over k-points: 4
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK

Symmetries present: 8
12 k-points in the Irreducible Part of the Brillouin Zone (total: 64)
**********************

error-file shows:
**********************
Traceback (most recent call last):
  File "convergenceTestGamma.py", line 39, in 
    E[i][j]=gamma_Hydride.get_potential_energy()
  File "/usr/lib/python2.6/dist-packages/ase/atoms.py", line 494, 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 71, 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: 1
***********************

Dr. Jakob Blomquist
IMP, School of Technology
Malmo University
SWEDEN
+46(0)40 6657626
jakob.blomqvist at mah.se

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