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utopianfrwest
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Update metal.py
According to the reference, I think the units in the comment are not "eV" but "Ry", which are more reasonable.
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input/surface/libraries/metal.py

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longDesc = """
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Metal binding energies and surface site densities.
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The DFT calculations were performed by Katrin Blondal and Bjarne Kreitz (both Brown University) using Quantum Espresso with PAW PBE pseudopotentials. PBE was used as the xc-functional and a vdW-corr (DFT-D3) was applied. A 3x3 cell was used for the fcc(111) and hcp(0001) facets with 4 layers and a 1x3 cell with 12 layers for the (211) facets. Further the following settings were used: vaccum=10A (above and below), dftd3_version=4, dftd3_threebody=True, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.005, mixing_mode='local-TF', tprnfor=True, nosym=True.
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Structures were optimized in a multistep procedure according to Blondal et al. (https://doi.org/10.1021/acs.iecr.9b01464) with (1) a (2,2,1) k-point grid ((2,1,1) for (211) facets) and 40 eV cutoff and (2) (4,4,1) grid ((4,2,1) for (211) facets) and 50 eV until forces were below 0.01 eV/A. The single point energy was computed on a (6,6,1) grid ((6,4,1) for (211) facets) and 60 eV. Prior to the relaxation, the lattice constant of the bulk metal was determined through optimization with the calculator settings using a k-point grid of (21,21,21).
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Structures were optimized in a multistep procedure according to Blondal et al. (https://doi.org/10.1021/acs.iecr.9b01464) with (1) a (2,2,1) k-point grid ((2,1,1) for (211) facets) and 40 Ry cutoff and (2) (4,4,1) grid ((4,2,1) for (211) facets) and 50 Ry until forces were below 0.01 eV/A. The single point energy was computed on a (6,6,1) grid ((6,4,1) for (211) facets) and 60 Ry. Prior to the relaxation, the lattice constant of the bulk metal was determined through optimization with the calculator settings using a k-point grid of (21,21,21).
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"""
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entry(
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index = 0,

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