Element = Lattice = Model = Element: Mo Lattice: hcp Model: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 Relaxation with c/a ratio fixed Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.0] Creating new atoms: (1, 1, 1) Optimization terminated successfully. Current function value: -8.350209 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.39425773] Tmp Energy: -8.350208936972894 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.350209 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.39425772] Tmp Energy: -8.350208936972901 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.350209 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.39425772] Tmp Energy: -8.350208936972898 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.350209 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.39425772] Tmp Energy: -8.350208936972894 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.350209 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.39425772] Tmp Energy: -8.350208936972892 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.394257716834545, 3.127845183448368] Optimization terminated successfully. Current function value: -8.380935 Iterations: 76 Function evaluations: 152 Tmp Lattice Constants: [2.43414839 3.79421961] Tmp Energy: -8.380934915975814 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.394257716834545, 3.3233355074138906] Optimization terminated successfully. Current function value: -8.380935 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.4341484 3.79421959] Tmp Energy: -8.38093491597581 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.394257716834545, 3.5188258313794134] Optimization terminated successfully. Current function value: -8.380935 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.43414838 3.79421961] Tmp Energy: -8.38093491597581 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.394257716834545, 3.714316155344936] Optimization terminated successfully. Current function value: -8.380935 Iterations: 62 Function evaluations: 137 Tmp Lattice Constants: [2.43414839 3.79421966] Tmp Energy: -8.380934915975812 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.394257716834545, 3.9098064793104594] Optimization terminated successfully. Current function value: -8.380935 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.43414839 3.7942196 ] Tmp Energy: -8.38093491597582 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.394257716834545, 4.105296803275983] Optimization terminated successfully. Current function value: -8.380935 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.4341484 3.7942196] Tmp Energy: -8.380934915975814 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.394257716834545, 4.300787127241506] Optimization terminated successfully. Current function value: -8.380935 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.43414838 3.79421965] Tmp Energy: -8.380934915975816 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.394257716834545, 4.496277451207028] Optimization terminated successfully. Current function value: -8.380935 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.43414839 3.7942196 ] Tmp Energy: -8.380934915975816 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.394257716834545, 4.6917677751725515] Optimization terminated successfully. Current function value: -8.380935 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.4341484 3.79421963] Tmp Energy: -8.380934915975816 -------- Lattice Constants: [2.43414839 3.7942196 ] Energy: -8.38093491597582 Lattice Constants: 2.4341483916233893 3.794219603816094 [ { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.4341483916233893 "source-unit" "angstrom" } "c" { "source-value" 3.794219603816094 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 8.38093491597582 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.4341483916233893 "source-unit" "angstrom" } "c" { "source-value" 3.794219603816094 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]