[ase-users] Problems with pdos

[Ask Hjorth Larsen]

Bump.  Anyone?  Is there a problem with the scripts on the web page?

Regards
Ask

2014-02-04 12:55 GMT+01:00 Esben Leonhard Kolsbjerg <esb at phys.au.dk>:
> Hi,
>
>
>
> I am reasonable new to ase and I want to start to look at projected density
> of state and have tried the example given at the homepage
> (https://wiki.fysik.dtu.dk/gpaw/documentation/pdos/pdos.html?highlight=pdos).
> That include running first the “top.py” file to generate the “top.gpw” and
> the “CO.gpw” files. When I want to plot projected density of state I use the
> first example at the webpage. But get an error when trying to
> “calc.get_all_electron_ldos”. The error part of the output is just below but
> the whole output is attached:
>
> …
>
> Traceback (most recent call last):
>
>   File "plot2.py", line 37, in <module>
>
>     e, dos = calc.get_all_electron_ldos(mol=molecule, spin=0, npts=2001,
> width=0.2, wf_k=wf_k, P_aui=P_aui)
>
>   File "/home/esb/DFT/gpaw/gpaw/aseinterface.py", line 368, in
> get_all_electron_ldos
>
>     lc=lc, wf_k=wf_k, P_aui=P_aui)
>
>   File "/home/esb/DFT/gpaw/gpaw/utilities/dos.py", line 174, in
> all_electron_LDOS
>
>     wf_k = np.array(wf_k)
>
> TypeError: a float is required
>
> GPAW CLEANUP for serial binary: <type 'exceptions.TypeError'> occured.
> Calling sys.exit()
>
> Memory usage: 106.05 MB
>
> …
>
>
>
> So when doing the calculation we are sampling the k-points and this result
> in “wf_k” being an array of arrays. When omitted the k-points from the
> calculator I end up with the array, “wf_k”, only containing complex numbers
> and no arrays. I have tried this and the plotting-script works just fine
> when not using the k-points.
>
>
> So I do not know if I am doing something wrong or what is missing, but hope
> someone can help?
>
>
>
> Thanks!
>
> Esben
>
>
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