[gpaw-users] : gpaw.KohnShamConvergenceError: Did not converge!
Yuelin Li
ylli at aps.anl.gov
Thu Nov 11 15:58:51 CET 2010
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()
>>>
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
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>>>
>>>
>>>
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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
>>>
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