[QE-users] convergence issue with OH adsorbed beta-Ni(OH)2 10(-1)0 slab

[Dr. K. C. Bhamu]

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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