Dear pwscf users, I want to do a structural relaxation of a charged system
using pwscf. For example, In the process of oxygen reduction reaction,
adsorption of hydration proton(H3O+) on Pt(111) surface, simultaneously, a
extra electron is added, that is to say, O2 + H+ + e- . When I calculate this
system with pwscf, could I add charge and add a electron simultanously? I will
be glad to learn some extra tricks related to fast scf convergence in such
scenarios. Thanks in advance Lihui Ou
--
======================================Lihui OuPH.D Candidate in
Electrochemistry College of Chemistry and Molecular Science
Wuhan University,430072,Hubei Province,China E-mail:oulihui666 at
126.com======================================
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