[gpaw-users] spin dependent transport error

[Torsten Hahn]

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)
> 
> 
> 
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