[gpaw-users] : gpaw.KohnShamConvergenceError: Did not converge!
Yuelin Li
ylli at aps.anl.gov
Thu Nov 11 22:57:18 CET 2010
I see, my cell size is wrong. should have cell=[a,a,a]. Thanks for the
help.
Best,
Yuelin
Ph. D
Advanced Photon Source, Argonne National Laboratory
630 252 7863
http://sector7.xor.aps.anl.gov/~ylli/
On 11/11/2010 2:17 PM, Nichols A. Romero wrote:
> I tried to different solvers 'cg' and 'rmmdiis' and they both fail with
> the same error. The problem is that you have a bad configuration of
> atoms. They are on top of each other.
>
> ------------------------------------------------------------------------
>
> How do I flag our scaLAPACK?
>
> The following is the complete script. I ran it in two ways with the
> same result. One is in python line by line. The other is to save it
> as test0.py and run "python test0.py".
>
> I also tried this, the result is the same.
> calc = GPAW(h=0.18, nbands=24, xc='PBE', txt='CMO.out')
>
> ------------------------------------------------------------------
> from gpaw import setup_paths
> setup_paths.insert(0, '.')
>
> 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=(d, d, d),pbc=(1,1,1))
>
> write('slab.xyz', slab)
> view(slab)
>
> # gpaw calculator:
> calc = GPAW(h=0.18, nbands=36, xc='PBE', eigensolver='cg',
> kpts=(6,6,6), txt='CMO.out')
> slab.set_calculator(calc)
>
> e1 = slab.get_potential_energy()
> calc.write('CMO.gpw')
> --------------------------------------------------------------------------------------------------------
>
> On 11/11/2010 8:48, Nichols A. Romero wrote:
>
> 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()
>
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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
>
>
>
>
> --
> 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
>
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