[gpaw-users] on writing wave function

[Duy Le]

Dear all,
I am trying to get wave function of certain kpoints and bands. I
followed the tutorial at
https://wiki.fysik.dtu.dk/gpaw/tutorials/plotting/plot_wave_functions.html
for CO molecule. And I get the error attached in the end of message.
Does anyone have any idea how to fix it?
I used:
gpaw 0.7.6195
ase  3.3.1.139
Arch: x86_64
Thank you very much!
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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
----------------------------------------------------------------------
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Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"