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PDOS anomaly #96

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mikibonacci opened this issue Oct 9, 2024 · 2 comments
Open

PDOS anomaly #96

mikibonacci opened this issue Oct 9, 2024 · 2 comments

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@mikibonacci
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I am facing a pdos anomaly, as if we have Si2, we obtain two pdos contributions (the two silicon atoms), but if I do Al4, I obtain only one contribution. This is somehow strange as we should have four pdos contribution, and this breaks the code in the phonons results.
mikibonacci added a commit that referenced this issue Oct 9, 2024
@mikibonacci
This fixes #96
b9019cc
@mikibonacci mikibonacci mentioned this issue Oct 9, 2024
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@AndresOrtegaGuerrero
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should we open an issue in phonopy ? or aiida-phonopy ?

@mikibonacci
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I am not sure if this is really a bug, and where exactly it is. I have to investigate more on this.

@mikibonacci mikibonacci reopened this Oct 10, 2024
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@AndresOrtegaGuerrero @mikibonacci