[gpaw-users] Transport Code broken?

[jingzhe Chen]

Hi Torsten,

          But the function calculate_transmission is only for the
non_sc=True case, for non_sc=False,
you always need to run calculate_to_bias or calculate_iv function to get
the selfconsistent
hamiltonian first.

          Best.
          Jingzhe



2012/4/4 Torsten Hahn <der.hahn.torsten at googlemail.com>

> > Hi Torsten,
> >
> >          I can not see the error message in the file. And you did not use
> > the
> > exactly same keywords setting as the wiki.  Note the analysis_mode=True
> > in the wiki.  Hope that helps.
> >
> >        Best.
> >        Jingzhe
> >
> >
>
> Hi,
>
> this is the Error. Arises all times if i try to use non_sc=False, in the
> case of non_sc=True everything works ...
>
>
> ====
> Traceback (most recent call last):
>  File "na.py", line 98, in <module>
>    t.calculate_transmission()
>  File "/Users/hahn/lib/python/gpaw/transport/calculator.py", line 2355, in
> calculate_transmission
>    self.non_sc_analysis()
>  File "/Users/hahn/lib/python/gpaw/transport/calculator.py", line 1276, in
> non_sc_analysis
>    self.analysor.save_bias_step(self)
>  File "/Users/hahn/lib/python/gpaw/transport/analysor.py", line 779, in
> save_bias_step
>    force = tp.calculate_force() * Hartree / Bohr
>  File "/Users/hahn/lib/python/gpaw/transport/calculator.py", line 1860, in
> calculate_force
>    self.extended_calc.wfs.calculate_forces(hamiltonian, self.F_av)
>  File "/Users/hahn/lib/python/gpaw/wavefunctions/lcao.py", line 322, in
> calculate_forces
>    kpt.C_nM)
>  File "/Users/hahn/lib/python/gpaw/kohnsham_layouts.py", line 583, in
> get_transposed_density_matrix
>    return self.calculate_density_matrix(f_n, C_nM, rho_MM).T.copy()
>  File "/Users/hahn/lib/python/gpaw/kohnsham_layouts.py", line 578, in
> calculate_density_matrix
>    Cf_Mn = np.ascontiguousarray(C2_nM.T.conj() * f_n)
> TypeError: unsupported operand type(s) for *: 'float' and 'NoneType'
> GPAW CLEANUP for serial binary: <type 'exceptions.TypeError'> occured.
> Calling sys.exit()
> ====
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