[gpaw-users] AttributeError: 'NoneType' object has no attribute 'bd'

[Glen Jenness]

Ask,
Setting nbands=<# of A.O.s> seems to have done the trick!  It's at least
started in on the SCF.

I went up to 15 cores, and had to play with the parallel options, but it's
working.

Glen


On Wed, Nov 20, 2013 at 9:12 PM, Ask Hjorth Larsen <asklarsen at gmail.com>wrote:

> Hello Glen
>
> It could very well be that the band addition mechanism is involved in
> this.  But if it is, it would only be covering for some other error.
> In the previous LCAO calculation, how many bands did you have?  Was it
> equal to the number of atomic orbitals (which can be a bit high but
> would not necessarily be a problem in itself) or did you set it
> separately?  If it was equal to the number of atomic orbitals, you may
> be able to force the number to be the same in the two calculations and
> avoid the error.  But I am not sure.  You may wish to send the input
> scripts and the output text files.
>
> Best regards
> Ask
>
> 2013/11/20 Glen Jenness <glenjenness at gmail.com>:
> > Dear users,
> >  I'm trying to figure out what the following arcane error means:
> >
> >  File
> >
> "/home/vlachos/glenjenness/programs/gpaw/build/lib.linux-x86_64-2.7/gpaw/wavefunctions/fdpw.py",
> > line 75, in initialize_wave_functions_from_basis_functions
> >     lcaoksl, lcaobd = self.initksl, self.initksl.bd
> > AttributeError    lcaoksl, lcaobd = self.initksl, self.initksl.bd
> >     lcaoksl, lcaobd = self.initksl, self.initksl.bd
> > AttributeError: AttributeError: 'NoneType' object has no attribute 'bd'
> > 'NoneType' object has no attribute 'bd'
> >
> > I am running a single hydrogen on a Al2O3 surface in PW mode.  I have
> > successfully optimized this system with lcao mode, and would like to do a
> > single point in PW mode for a BE comparison.  I am trying this on 16
> cores
> > (our nodes have 8 cores each, so two nodes total), and --dry-run=16
> doesn't
> > show any errors.  However, when I go to run it, it spits out the above.
> >
> > I can get this message to vanish by varying the number of cores so that
> the
> > number of atomic orbitals are divisible by my number of cores.  However,
> > this means using a sub-optimal set of cores based on our cluster setup
> (I'd
> > be wasting ~60% of my node resources).
> >
> > Now, whenever I do PW mode with dry-run, it will show that it adds on a
> > number of empty bands to fit with the number of cores.  However, there is
> > now a mismatch between the A.O.'s and bands, and I believe this is what
> > causes the above error.
> >
> > So my questions are:
> >
> > 1)  Is my above statement correct, and if not, then what causes this
> error
> > to occur?
> > and
> > 2)  Is there a way around this?
> >
> > Thanks!
> > Glen
> >
> >
> > --
> > Dr. Glen Jenness
> > Catalysis Center for Energy Innovation (CCEI)
> > University of Delaware
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>



-- 
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI)
University of Delaware
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