Hello fellow QE users and developers, I am new to Quantum Espresso and I am doing spin-polarized DFT calculations on adsorption energy. I am using BURAI 1.3 GUI to aid in my QE setup thus I am not sure of the QE version that I am using. I am trying to do optimization on the hydrogen atom on the bimetallic slab (see attached input file). I have already employed several tweakings since the calculations never converged, such as:
- changed the mixing_mode to "local-TF" since it is suited for inhomogeneous system like my slab system - lowering the mixing_beta to 0.1 - changing the ecutrho, ecutwfc, and starting_magnetization to the ones recommended by this website: http://www.materialscloud.org/work/tools/qeinputgenerator These tweakings are made based on what I have read so far in this forum. After calculations, the slab-adsorbate system didn't achieve convergence in optimization, as seen in attached pics in this link: https://1drv.ms/u/s!AsOu46EeV98P9neMR6RenPHWvmKY?e=5G5DnP It seems that the results per iteration is oscillating. Manganese in this system seems to be problematic since when I tried replacing Mn with other metals (e.g. Fe and Co in particular), it reaches convergence and becomes optimized. I don't know now how to resolve this issue. I am hoping that you have great insights to address my plight. I would really appreciate your help in this regard. Thank you! Cheers, Jayfe Anthony Graduate student University of San Carlos
espresso.opt.in
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