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

[Nichols A. Romero]

How many bands are in your calculation? If it's less than 1000, there
is no point to using ScaLAPACK. 

How are you running this calculation? In particular, what are you
runtime flags?

----- Original Message -----
> 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()
> >
> >                     _______________________________________________
> >                     gpaw-users mailing list
> >                     gpaw-users at listserv.fysik.dtu.dk
> >                     https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> >
> >
> >
> >             _______________________________________________
> >             gpaw-users mailing list
> >             gpaw-users at listserv.fysik.dtu.dk
> >             https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> >
> >
> >
> >
> >         --
> >         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
> >

-- 
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