Absurd initial structures are submitted to VASP

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Absurd initial structures are submitted to VASP #88

Open ruiqic opened 5 years ago

ruiqic commented 5 years ago

Example: fw_id : 489880 The adsorbate is initially placed in a location that is unable to be relaxed, resulting in very high forces.

ruiqic commented 4 years ago

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: view angle 2: