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

[Jens Jørgen Mortensen]

On 07/28/2014 05:13 PM, Pu ZHANG wrote:
> 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?

Are you running this in parallel?  If yes - then try running it in 
serial. Could you show us your input script?

Jens Jørgen

>
> 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 <mailto: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 
> <mailto: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 <mailto:puzha at fotonik.dtu.dk>
>     Homepage: http://www.dtu.dk/Service/Telefonbog/Person?id=91944&tab=0
>     Phone: 45 25 36 43 <tel:45%2025%2036%2043>
>     Fax: 45 93 65 81 <tel:45%2093%2065%2081>
>
>
>
>
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> gpaw-users at listserv.fysik.dtu.dk
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