[gpaw-users] Transport Code broken?

[Torsten Hahn]

> 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()
====