Element = Lattice = Model = Element: Ar Lattice: hcp Model: Pair_Morse_Smoothed90_Jelinek_Ar__MO_908645784389_000 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: -0.087610 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [ 3.75412631] Tmp Energy: -0.0876098324566 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.087610 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [ 3.75412633] Tmp Energy: -0.0876098324566 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.087610 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [ 3.75412631] Tmp Energy: -0.0876098324566 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.087610 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 3.75412632] Tmp Energy: -0.0876098324566 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.087610 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 3.75412633] Tmp Energy: -0.0876098324566 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7541263327002543, 4.9043701040328012] Optimization terminated successfully. Current function value: -0.088577 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [ 3.69299663 6.31026395] Tmp Energy: -0.0885769523831 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7541263327002543, 5.2108932355348507] Optimization terminated successfully. Current function value: -0.088577 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [ 3.69299662 6.31026388] Tmp Energy: -0.0885769523831 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7541263327002543, 5.5174163670369012] Optimization terminated successfully. Current function value: -0.088577 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [ 3.69299662 6.31026386] Tmp Energy: -0.0885769523831 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7541263327002543, 5.8239394985389508] Optimization terminated successfully. Current function value: -0.088577 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [ 3.69299663 6.31026392] Tmp Energy: -0.0885769523831 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7541263327002543, 6.1304626300410012] Optimization terminated successfully. Current function value: -0.088577 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [ 3.69299662 6.31026394] Tmp Energy: -0.0885769523831 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7541263327002543, 6.4369857615430517] Optimization terminated successfully. Current function value: -0.088577 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [ 3.69299662 6.3102639 ] Tmp Energy: -0.0885769523831 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7541263327002543, 6.7435088930451021] Optimization terminated successfully. Current function value: -0.088577 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [ 3.69299663 6.31026385] Tmp Energy: -0.0885769523831 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7541263327002543, 7.0500320245471508] Optimization terminated successfully. Current function value: -0.088577 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [ 3.69299663 6.31026393] Tmp Energy: -0.0885769523831 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7541263327002543, 7.3565551560492013] Optimization terminated successfully. Current function value: -0.088577 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [ 3.69299664 6.31026393] Tmp Energy: -0.0885769523831 -------- Lattice Constants: [ 3.69299662 6.3102639 ] Energy: -0.0885769523831 Lattice Constants: 3.69299662163 6.31026390327 [ { "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" [ "Ar" "Ar" ] } "a" { "source-value" 3.692996621634542 "source-unit" "angstrom" } "c" { "source-value" 6.3102639032683498 "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" 0.088576952383115914 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.692996621634542 "source-unit" "angstrom" } "c" { "source-value" 6.3102639032683498 "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" } } ]