[gpaw-users] Eigen wave-function

[Jun Yan]

Hi,

   Did you use calc.write('filename.gpw'.'all') command to write down 
the wavefunctions ?
   If you did and still have problems,  can you attach your python file 
that used to generate this error ?
  
   A direct way to get the wavefunction is 
calc.wfs.kpt_u[ikpt].psit_nG[iband],
   while ikpt and iband are the number of kpoints and bands for the 
wavefunctions you want to get.
   Hope this helps.

All the best,
Jun Yan

Duy Le wrote:
> Thanks. I have looked at that tutorial. I have never successfully
> obtained the wave function in cube format. It always ended up with the
> error "shape mismatch: objects cannot be broadcast to a single shape"
> (I asked yesterday, see in the end of this email).
> However, even if I successfully get cube file, I beleive that this
> will give Square of wavefunction. I want wavefunction only for my
> other analysis.
>
> ----------------------------------------------------------------------
> Traceback (most recent call last):
>  File "CO.wave.py", line 15, in ?
>    wf = calc.get_pseudo_wave_function(band=band)
>  File "/home/duyle/usr/lib64/python/gpaw/aseinterface.py", line 348, in get_pse
> udo_wave_function
>    pad=False)
>  File "/home/duyle/usr/lib64/python/gpaw/aseinterface.py", line 353, in get_pse
> udo_wave_function
>    psit_G = self.wfs.get_wave_function_array(band, kpt, spin)
>  File "/home/duyle/usr/lib64/python/gpaw/wavefunctions.py", line 405, in get_wa
> ve_function_array
>    psit_G = self.gd.collect(psit1_G)
>  File "/home/duyle/usr/lib64/python/gpaw/grid_descriptor.py", line 373, in coll
> ect
>    A_xg[..., b0:e0, b1:e1, b2:e2] = a_xg
> ValueError: shape mismatch: objects cannot be broadcast to a single shape
> ----------------------------------------------------------------------
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Wed, Apr 21, 2010 at 12:19 PM, Ask Hjorth Larsen <askhl at fysik.dtu.dk> wrote:
>   
>> Dear Duy Le
>>
>>     
>>> Dear all,
>>> I wonder if it is possible to get KS wave functions with gpaw? I want
>>> KS wave function to perform post processing.
>>>       
>> You can find an example in the wave function plotting tutorial:
>>
>> https://wiki.fysik.dtu.dk/gpaw/tutorials/plotting/plot_wave_functions.html
>>
>> This will get the pseudo wave functions, not the all-electron ones.  The
>> all-electron ones are normally too nasty.
>>
>> Regards
>> Ask
>>
>>     
>
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>   

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