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TiC example gives an error on band calculation #81

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sblisesivdin opened this issue Oct 29, 2024 · 0 comments
Open

TiC example gives an error on band calculation #81

sblisesivdin opened this issue Oct 29, 2024 · 0 comments
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@sblisesivdin
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sblisesivdin commented Oct 29, 2024

On a Windows 11 with WSL, Ubuntu 24.04 system.
gpaw-tools: Version information: v24.6.2b1
uses GPAW 24.6.0, ASE 3.23.0 and PHONOPY 2.29.1

TiC example (TiC-elastic-electronic) gives an error on band calculation:

rank=0 L00: Traceback (most recent call last):
rank=0 L01: File "/home/bora/gpaw-tools-main/gpawsolve.py", line 1895, in
rank=0 L02: gpawsolver.doscalc(drawfigs = drawfigs)
rank=0 L03: File "/home/bora/gpaw-tools-main/gpawsolve.py", line 836, in doscalc
rank=0 L04: autoscale_y(ax)
rank=0 L05: File "/home/bora/gpaw-tools-main/gpawsolve.py", line 116, in autoscale_y
rank=0 L06: new_bot, new_top = get_bottom_top(line)
rank=0 L07: ^^^^^^^^^^^^^^^^^^^^
rank=0 L08: File "/home/bora/gpaw-tools-main/gpawsolve.py", line 107, in get_bottom_top
rank=0 L09: h = np.max(y_displayed) - np.min(y_displayed)
rank=0 L10: ^^^^^^^^^^^^^^^^^^^
rank=0 L11: File "/home/bora/gpawenv/lib/python3.12/site-packages/numpy/core/fromnumeric.py", line 2810, in max
rank=0 L12: return _wrapreduction(a, np.maximum, 'max', axis, None, out,
rank=0 L13: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
rank=0 L14: File "/home/bora/gpawenv/lib/python3.12/site-packages/numpy/core/fromnumeric.py", line 88, in _wrapreduction
rank=0 L15: return ufunc.reduce(obj, axis, dtype, out, **passkwargs)
rank=0 L16: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
rank=0 L17: ValueError: zero-size array to reduction operation maximum which has no identity
GPAW CLEANUP (node 0): <class 'ValueError'> occurred. Calling MPI_Abort!

@sblisesivdin sblisesivdin added the bug Something isn't working label Oct 29, 2024
@sblisesivdin sblisesivdin self-assigned this Oct 29, 2024
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