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

[Ask Hjorth Larsen]

Hello

This reminds me that the ability to construct the FD wavefunctions
from existing LCAO ones when doing set(mode='fd') seems to have been
lost once more.  But I really should be minding my various current
projects.

Regards
Ask

2013/11/21 Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>:
> On 11/21/2013 07:44 AM, Jens Jørgen Mortensen wrote:
>
> Den 21-11-2013 06:10, Glen Jenness skrev:
>
> 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.
>
>
> Anyway, I'd like to have your script so I can try to reproduce the original
> error.
>
> i remember cases where the new automatic algorithm for changing the number
> of bands
> sets the number of bands to be larger than the number of available lcao
> orbitals -
> that's probably the case here. An example below to be run on 4 cores:
>
> from ase.lattice import bulk
> from gpaw import GPAW, PW
>
> b = bulk('Ca', 'fcc')
> b.set_calculator(GPAW(mode=PW(), kpts=(4,4,4)))
> b.get_potential_energy()
>
> Best regards,
>
> Marcin
>
>
> Jens Jørgen
>
>
> 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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> --
> ***********************************
>
> Marcin Dulak
> Technical University of Denmark
> Department of Physics
> Building 307, Room 229
> DK-2800 Kongens Lyngby
> Denmark
> Tel.: (+45) 4525 3157
> Fax.: (+45) 4593 2399
> email: Marcin.Dulak at fysik.dtu.dk
>
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