[gpaw-users] spin dependent transport error

[jingzhe Chen]

Hi Torsten,

         For tc 2,1,1,201 is (nspin, nkpt, nlp, energy_pts) ,nlp means
'lead pair'  because transmission
has a direction from lead i to lead j, in a multi-terminal calculation lead
pair has the length more than
1, for twoprobe it is 1 (from left to right).

        For dos (2,1,2775,201) is (nspins, nkpt, nao, energy_pts), dos does
not has direction, nao means
number of atomic orbital because sometime we need the partial density of
states. The corresponding
dos on some specific orbitals need to be summed.

        Best.
       Jingzhe

2012/7/11 Torsten Hahn <Torsten.Hahn at physik.tu-freiberg.de>

> Hi Jingzhe,
>
>
>
> thx for the bugfix, now it works.
>
> Another short question:
>
> For analysis with eg. data = plotter.get_info('tc', 0, 0) i get an array
> with shape (2,1,1,201). Is it (nspin, kptx, kpty, energy_pts) ?
>
> data = plotter.get_info('dos', 0, 0) gives shape (2,1, 2775, 201) , why
> 2775 ?
>
> Best regards,
> Torsten.
>
> Am 10.07.2012 um 01:16 schrieb jingzhe Chen:
>
> > Hi Torsten,
> >
> >          It is a bug from the combination of MixerDif and spinpol=True,
> > fixed in the latest version.
> >
> >          Best.
> >          Jingzhe
> >
> > 2012/7/9 Torsten Hahn <Torsten.Hahn at physik.tu-freiberg.de>
> > Dear all,
> >
> > i get the following error every time i try to do a spin-polarized
> calculation:
> >
> >   File "/home/hahn/lib/python/gpaw/transport/calculator.py", line 486,
> in initialize_transport
> >     self.copy_mixer_history(calc)
> >   File "/home/hahn/lib/python/gpaw/transport/calculator.py", line 760,
> in copy_mixer_history
> >     self.get_hamiltonian_initial_guess()
> >     self.get_hamiltonian_initial_guess()
> >   File "/home/hahn/lib/python/gpaw/transport/calculator.py", line 678,
> in get_hamiltonian_initial_guess
> >   File "/home/hahn/lib/python/gpaw/transport/calculator.py", line 678,
> in get_hamiltonian_initial_guess
> >     mixer0.nt_iG = mixer.nt_iG[:]
> > AttributeError: MixerDif instance has no attribute 'nt_iG'
> > GPAW CLEANUP (node 57): <type 'exceptions.AttributeError'> occurred.
>  Calling MPI_Abort!
> >
> >
> > Here is the script:
> >
> > system = read('system.traj', -1)
> > system.set_pbc((True,True,True))
> >
> > imm = system.get_initial_magnetic_moments()
> > mnidx = system.get_chemical_symbols().index('Mn')
> > imm[mnidx] = -1.0
> > system.set_initial_magnetic_moments(imm)
> >
> > pl_atoms1 = range(90)
> > pl_atoms2 = range(207, 297)
> > pl_cell1 = np.diag(system.cell)
> > pl_cell1[2] = 7.067
> > pl_cell2 = pl_cell1
> >
> > t = Transport(h=0.22,
> >               xc='PBE',
> >               basis={  'Au': 'sz(dzp)',
> >                         'H': 'dzp',
> >                         'C': 'dzp',
> >                         'N': 'dzp',
> >                        'Mn': 'dzp'},
> >               kpts=(1, 1, 1),
> >               occupations=FermiDirac(0.1),
> >               mode='lcao',
> >               spinpol=True,
> >               poissonsolver=PoissonSolver(relax='GS', nn=2),
> >               mixer=MixerDif(0.01, 5, weight=100.0),
> >               pl_atoms=[pl_atoms1, pl_atoms2],
> >               pl_cells=[pl_cell1, pl_cell2],
> >               pl_kpts=[1, 1, 15],
> >               extra_density=True,
> >               analysis_data_list=['tc'],
> >               edge_atoms=[[ 0, 89],[0 , 296]],
> >               mol_atoms=range(90, 207),
> >
> > )
> > system.set_calculator(t)
> > # calculate_iv(v_limit=3.0, num_v=16)
> > t.calculate_iv(0.0, 1)
> >
> >
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> >
>
>
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