[gpaw-users] calc.get_pseudo_wave_function error in tutorial "Creating wave function cube files"

[Pu ZHANG]

Dear all,

Execution of the tutorial example "Creating wave function cube files" leads
to error related to calc.get_pseudo_wave_function.

The script is
https://wiki.fysik.dtu.dk/gpaw/tutorials/plotting/plot_wave_functions.html,
and the error message looks like:

Traceback (most recent call last):
  File "cubeWF.py", line 14, in <module>
    wf = calc.get_pseudo_wave_function(band=band)
  File
"/zdata/groups/common/nicpa/2014-may/XeonX5550/python/2.7.6/packages/gpaw/0.10.0.11364/intel-14.0.1/lib/python2.7/site-packages/gpaw/aseinterface.py",
line 407, in get_pseudo_wave_function
    pad=False)
  File
"/zdata/groups/common/nicpa/2014-may/XeonX5550/python/2.7.6/packages/gpaw/0.10.0.11364/intel-14.0.1/lib/python2.7/site-packages/gpaw/aseinterface.py",
line 412, in get_pseudo_wave_function
    psit_G = self.wfs.get_wave_function_array(band, kpt, spin)
  File
"/zdata/groups/common/nicpa/2014-may/XeonX5550/python/2.7.6/packages/gpaw/0.10.0.11364/intel-14.0.1/lib/python2.7/site-packages/gpaw/wavefunctions/base.py",
line 401, in get_wave_function_array
    psit_G = self.gd.collect(psit_G)
  File
"/zdata/groups/common/nicpa/2014-may/XeonX5550/python/2.7.6/packages/gpaw/0.10.0.11364/intel-14.0.1/lib/python2.7/site-packages/gpaw/grid_descriptor.py",
line 459, in collect
    A_xg[..., b0:e0, b1:e1, b2:e2] = a_xg
ValueError: could not broadcast input array from shape (23,23,23) into
shape (11,23,23)
GPAW CLEANUP (node 0): <type 'exceptions.ValueError'> occurred.  Calling
MPI_Abort!
[n-62-13-7:00605] 1 more process has sent help message help-mpi-runtime.txt
/ mpi_init:warn-fork
[n-62-13-7:00605] Set MCA parameter "orte_base_help_aggregate" to 0 to see
all help / error messages

Any idea? Is there extra information shall I provide to help diagnose the
problem?

Thanks!
Best regards, Pu Zhang
--
Postdoc
The group of Structured Electromagnetic Materials
Department of Photonics Engineering
Technical University of Denmark
Ørsteds Plads, Building 345v, 166
2800, Kgs. Lyngby
E-mail: puzha at fotonik.dtu.dk
Homepage: http://www.dtu.dk/Service/Telefonbog/Person?id=91944&tab=0
Phone: 45 25 36 43
Fax: 45 93 65 81
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