Dear QE Users I am trying to converge a beta-Ni(OH)2 structure with five layered 3x2x1 supercell for 10(-1)0 surface (you can find the input and output files for bulk, clean surface and OH adsorbed surface from here [1] along with PPs) with QE version 6.6.
For the clean surface (without any adsorption) convergence is smoothly achieved (used gaussian smearing) but for the H2O or OH adsorbed case the forces are oscillating and the structure is not converging. I have tried with gaussian, mv and mp smearing and also used local-TF as a mixing mode. It would be a great help if someone can guide me how to converge the structure. [1]. https://we.tl/t-27mNW4yeKg 1. scf_without_any_adsorption.(in)out the converged output file without any adsorbed molecule and 2. scf_with_adsorption.(in)/out is the one which is not converging with OH molecule. 3. pristine.in is the input file for bulk system Any help would be appreciated. Thank you very much K C Bhamu Postdoctoral Fellow University of Ulsan ROK
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