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

[Pu ZHANG]

>From the error information it seems something's wrong with the argument
when calling the function get_pseudo_wave_function. But I searched around
and couldn't figure out the problem. Have anyone ever had such a 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


On Fri, Jul 25, 2014 at 3:06 PM, Pu ZHANG <puzhang0702 at gmail.com> wrote:

> 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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