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

[yfang330]

Dear experts,

This is Yuan Fang. My research focuses on first principles simulation of infrared and Raman spectra of adsorbates at liquid/solid electrochemical interfaces. 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!

Best Regards,

Yuan Fang
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210913/2bc31fdf/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Fig1a.jpg
Type: image/jpeg
Size: 39763 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210913/2bc31fdf/attachment.jpg>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Fig1b.jpg
Type: image/jpeg
Size: 37601 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210913/2bc31fdf/attachment-0001.jpg>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Fig2.jpg
Type: image/jpeg
Size: 31628 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210913/2bc31fdf/attachment-0002.jpg>