[ase-users] Problems with pdos

[Ask Hjorth Larsen]

Okay, let's consider it solved then :)

Regards
Ask

2014-03-26 17:23 GMT+01:00 Esben Leonhard Kolsbjerg <esb at phys.au.dk>:
> Hi,
>
> No, I don't think thats the case. I have updated to a newer version of python (2.7) and to the new gpaw code and it seems to work just fine now.
>
> Sorry for not replying to my own mail before.
>
> Esben
> ________________________________________
> Fra: Ask Hjorth Larsen [asklarsen at gmail.com]
> Sendt: 26. marts 2014 17:16
> Til: Esben Leonhard Kolsbjerg
> Cc: ase-users at listserv.fysik.dtu.dk
> Emne: Re: [ase-users] Problems with pdos
>
> 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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>
>