[gpaw-users] need your help

[jingzhe at fysik.dtu.dk]

  Hi, khadija,

      It seems u need the developement version of ase.


      Best.
      Jingzhe



> Hi all
> when I run the following example  it give me this error message
>  
> although I  test some example NACl.py, H.py C2H2.py benzene.py .... and I
> had no problem with there.
>
> **********************************************************************************************
>
> from ase import Atoms
> from gpaw.transport.calculator import Transport
> from gpaw.atom.basis import BasisMaker
> from gpaw.occupations import FermiDirac
> from gpaw.poisson import PoissonSolver
> from gpaw.mixer import Mixer
> import pickle
>
> a = 3.6
> L = 7.00
>
> basis = BasisMaker('Na').generate(1, 1, energysplit=0.3)
>
> atoms = Atoms('Na12', pbc=(0, 0, 1), cell=[L, L, 12 * a])
> atoms.positions[:12, 2] = [i * a for i in range(12)]
> atoms.positions[:, :2] = L / 2.
> atoms.center()
> pl_atoms1 = range(4)    
> pl_atoms2 = range(8, 12)
> pl_cell1 = (L, L, 4 * a)
> pl_cell2 = pl_cell1
>
> t = Transport(h=0.3,
>               xc='LDA',
>               basis={'Na': basis},
>               kpts=(1,1,1),
>               occupations=FermiDirac(0.1),
>               mode='lcao',
>               poissonsolver=PoissonSolver(nn=2, relax='GS'),
>               txt='Na_lcao.txt',
>               mixer=Mixer(0.1, 5, weight=100.0),
>               pl_atoms=[pl_atoms1, pl_atoms2],
>               pl_cells=[pl_cell1, pl_cell2],
>               pl_kpts=(1,1,16),
>               non_sc=True)
> atoms.set_calculator(t)
> t.calculate_iv()
> **********************************************************************************
> message error:
>
> korichi at laptop:~/Bureau/GPAW$ python transport.py
> Traceback (most recent call last):
>   File "transport.py", line 2, in <module>
>     from gpaw.transport.calculator import Transport
>   File "/home/korichi/Cluster/gridpaw/gpaw/gpaw/transport/calculator.py",
> line 10, in <module>
>     from gpaw.lcao.tools import get_realspace_hs
>   File "/home/korichi/Cluster/gridpaw/gpaw/gpaw/lcao/tools.py", line 9, in
> <module>
>     from ase.calculators.singlepoint import SinglePointCalculator
> ImportError: No module named singlepoint
>
> please give me your help.
> thanks in advance.
>
> /KHADIJA
>
>
>
>
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