[gpaw-users] Problems with calculating all electron wave functions in parallel mode

[Varadharajan Srinivasan]

Dear all,

I am trying to obtain all electron wave functions from a ground-state
calculation on guanine. Having performed the GS calculation in domain
parallel mode, I wrote a script to get the all electron wave function using
the ps2ae utility. The code used is attached below. However, I get the
following error. I have seen some similar posts in the forum but there was
no response. I would greatly appreciate some advice on this issue.

Vardha.
IISER Bhopal
India

Number of Atomic Orbitals: 49

Number of Bands in Calculation: 50

Bands to Converge: 40 Lowest Bands

Number of Valence Electrons: 56

rank=0 L00: Traceback (most recent call last):

rank=0 L01:   File "trial.py", line 19, in <module>

rank=0 L02:     wf = twf_gs.get_wave_function(band, ae=False)

rank=0 L03:   File
"/opt/gpaw-intelmpi/lib/python2.7/site-packages/gpaw/utilities/ps2ae.py",
line 97, in get_wave_function

rank=0 L04:     pad=True, periodic=True)

rank=0 L05:   File
"/opt/gpaw-intelmpi/lib/python2.7/site-packages/gpaw/aseinterface.py", line
458, in get_pseudo_wave_function

rank=0 L06:     periodic=periodic)

rank=0 L07:   File
"/opt/gpaw-intelmpi/lib/python2.7/site-packages/gpaw/aseinterface.py", line
465, in get_pseudo_wave_function

rank=0 L08:     periodic=periodic)

rank=0 L09:   File
"/opt/gpaw-intelmpi/lib/python2.7/site-packages/gpaw/wavefunctions/base.py",
line 404, in get_wave_function_array

rank=0 L10:     psit_G = self.gd.collect(psit_G)

rank=0 L11:   File
"/opt/gpaw-intelmpi/lib/python2.7/site-packages/gpaw/grid_descriptor.py",
line 502, in collect

rank=0 L12:     A_xg[..., b0:e0, b1:e1, b2:e2] = a_xg

rank=0 L13: ValueError: could not broadcast input array from shape
(115,107,83) into shape (23,53,83)

GPAW CLEANUP (node 0): <type 'exceptions.ValueError'> occurred.  Calling
MPI_Abort!

application called MPI_Abort(MPI_COMM_WORLD, 42) - process 0
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