Element = Lattice = Model = Element: At 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: -11.536681 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.91771309] Tmp Energy: -11.53668094005368 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -11.536681 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.91771308] Tmp Energy: -11.536680940053722 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -11.536681 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.91771309] Tmp Energy: -11.536680940053706 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -11.536681 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.9177131] Tmp Energy: -11.53668094005371 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -11.536681 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.91771309] Tmp Energy: -11.53668094005372 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9177130826748905, 3.81168440981143] Optimization terminated successfully. Current function value: -11.536681 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.91769371 4.76466888] Tmp Energy: -11.536680959927539 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9177130826748905, 4.049914685424644] Optimization terminated successfully. Current function value: -11.536681 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.91769371 4.76466883] Tmp Energy: -11.536680959927535 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9177130826748905, 4.288144961037859] Optimization terminated successfully. Current function value: -11.536681 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.91769371 4.76466888] Tmp Energy: -11.536680959927534 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9177130826748905, 4.526375236651073] Optimization terminated successfully. Current function value: -11.536681 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.91769366 4.76466889] Tmp Energy: -11.536680959927518 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9177130826748905, 4.764605512264287] Optimization terminated successfully. Current function value: -11.536681 Iterations: 62 Function evaluations: 134 Tmp Lattice Constants: [2.9176937 4.76466886] Tmp Energy: -11.53668095992751 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9177130826748905, 5.002835787877502] Optimization terminated successfully. Current function value: -11.536681 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [2.9176937 4.76466888] Tmp Energy: -11.536680959927562 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9177130826748905, 5.241066063490717] Optimization terminated successfully. Current function value: -11.536681 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.91769368 4.76466892] Tmp Energy: -11.536680959927544 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9177130826748905, 5.47929633910393] Optimization terminated successfully. Current function value: -11.536681 Iterations: 77 Function evaluations: 157 Tmp Lattice Constants: [2.91769369 4.7646689 ] Tmp Energy: -11.536680959927548 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9177130826748905, 5.717526614717145] Optimization terminated successfully. Current function value: -11.536681 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.9176937 4.76466884] Tmp Energy: -11.536680959927521 -------- Lattice Constants: [2.9176937 4.76466888] Energy: -11.536680959927562 Lattice Constants: 2.9176937001821237 4.764668879039077 [ { "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" [ "At" "At" ] } "a" { "source-value" 2.9176937001821237 "source-unit" "angstrom" } "c" { "source-value" 4.764668879039077 "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" 11.536680959927562 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "At" "At" ] } "a" { "source-value" 2.9176937001821237 "source-unit" "angstrom" } "c" { "source-value" 4.764668879039077 "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" } } ]