[gpaw-users] Eigen wave-function

[Duy Le]

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
>