[QE-users] Help: How to accurately optimize the adstructure with MPB implicit solvation model?

[fangyuan]

Dear experts,

Recently, I plan to use non-linear size-modified Poisson-Boltzmann (MPB) equation to simulate the solvation layer of the CO/Pt(111) adsorption system. The parameters of electronic structure calculations and implicit solvation model have been listed in Fig.1. 


Fig.1

However, the code notices that “electrolyte charge not converged” and I fail to optimize the adstructure with MPB implicit solvation model (Fig.2). 


Fig.2

Could you please teach me how to accurately optimize the adstructure with MPB implicit solvation model? Many thanks!

To conveniently check, I have sent the input files of MPB calculations into attachment.

Best Regards,

Yuan Fang

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