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Absurd initial structures are submitted to VASP #88

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ruiqic opened this issue Aug 5, 2019 · 1 comment
Open

Absurd initial structures are submitted to VASP #88

ruiqic opened this issue Aug 5, 2019 · 1 comment
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bug workflow enhancement

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@ruiqic
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ruiqic commented Aug 5, 2019

Example: fw_id : 489880
The adsorbate is initially placed in a location that is unable to be relaxed, resulting in very high forces.
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@ruiqic
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ruiqic commented Oct 1, 2019

I just checked it in ase gui, the adsorbate was only visible from certain angles, seems like the adsorbate is almost fully inside one of the slab atoms. Still don't know what caused it to make such an initial guess. It was a fairly recent job too -- July 2019. I will follow up if I find more examples of this happening

view angle 1:
image
view angle 2:
image

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