Element = Lattice = Model = Element: H Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -37.287734 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [0.60299294] Tmp Energy: -37.287734179013285 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -37.287734 Iterations: 39 Function evaluations: 81 Tmp Lattice Constants: [0.60299294] Tmp Energy: -37.287734179013185 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.5] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.75] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [3.] Tmp Energy: 0.0 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [0.6029929429292666, 0.7877466819604698] Optimization terminated successfully. Current function value: -37.287734 Iterations: 65 Function evaluations: 138 Tmp Lattice Constants: [0.60298894 0.98469645] Tmp Energy: -37.28773424324765 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [0.6029929429292666, 0.8369808495829991] Optimization terminated successfully. Current function value: -37.287734 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [0.60298893 0.98469644] Tmp Energy: -37.28773424324743 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [0.6029929429292666, 0.8862150172055285] Optimization terminated successfully. Current function value: -37.287734 Iterations: 65 Function evaluations: 138 Tmp Lattice Constants: [0.60298894 0.98469646] Tmp Energy: -37.287734243247655 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [0.6029929429292666, 0.9354491848280578] Optimization terminated successfully. Current function value: -37.287734 Iterations: 65 Function evaluations: 135 Tmp Lattice Constants: [0.60298894 0.98469646] Tmp Energy: -37.287734243247556 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [0.6029929429292666, 0.9846833524505872] Optimization terminated successfully. Current function value: -37.287734 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [0.60298894 0.98469646] Tmp Energy: -37.28773424324759 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [0.6029929429292666, 1.0339175200731165] Optimization terminated successfully. Current function value: -37.287734 Iterations: 70 Function evaluations: 142 Tmp Lattice Constants: [0.60298894 0.98469645] Tmp Energy: -37.28773424324751 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [0.6029929429292666, 1.083151687695646] Optimization terminated successfully. Current function value: -37.287734 Iterations: 69 Function evaluations: 141 Tmp Lattice Constants: [0.60298894 0.98469646] Tmp Energy: -37.287734243247584 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [0.6029929429292666, 1.1323858553181751] Optimization terminated successfully. Current function value: -37.287734 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [0.60298894 0.98469645] Tmp Energy: -37.28773424324761 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [0.6029929429292666, 1.1816200229407046] Optimization terminated successfully. Current function value: -37.287734 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [0.60298894 0.98469645] Tmp Energy: -37.28773424324765 -------- Lattice Constants: [0.60298894 0.98469646] Energy: -37.287734243247655 Lattice Constants: 0.602988936790088 0.9846964555928543 [ { "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" [ "H" "H" ] } "a" { "source-value" 0.602988936790088 "source-unit" "angstrom" } "c" { "source-value" 0.9846964555928543 "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" 37.287734243247655 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "H" "H" ] } "a" { "source-value" 0.602988936790088 "source-unit" "angstrom" } "c" { "source-value" 0.9846964555928543 "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" } } ]