[gpaw-users] : gpaw.KohnShamConvergenceError: Did not converge!
Nichols A. Romero
naromero at alcf.anl.gov
Thu Nov 11 21:17:51 CET 2010
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.
----- Original Message -----
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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