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henniggroup / VASPsol

Solvation model for the plane wave DFT code VASP.
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ERROR: update_NELECT: your 'vacuum' region is not large enough to accommodate the necessary counter charge #99

Open OTTHao opened 3 months ago

OTTHao commented 3 months ago

Dear developers, I was using vaspsol++ to do the constant potential calculations, however, the code abrrupt abnormally, the errors are ERROR: update_NELECT: your 'vacuum' region is not large enough to accommodate the necessary counter charge The counter charge is exceeding 90% of the saturation value Maximum charge: 2.07568033316752
Surface/solute charge: 1.91944379945630 I used the potential of the catalyst. not the potential of standard hydrogen electrode

andyscratch commented 2 months ago

Hello! Please I am trying to do solvation studies on a slab. Can you guide me on what to do to get potential of zero charge and also plot surface charge density as a function of applied external potential? I am new to this. Thank you.