Element = Lattice = Model = Element: H Lattice: hcp Model: EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 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: -2.072468 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [1.69175341] Tmp Energy: -2.0724681974366286 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.072468 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [1.69175338] Tmp Energy: -2.0724681974366295 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.072468 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [1.69175338] Tmp Energy: -2.072468197436628 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.072468 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [1.69175339] Tmp Energy: -2.0724681974366312 -------- 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: [1.6917533938365508, 2.2100973789446727] Optimization terminated successfully. Current function value: -2.307118 Iterations: 118 Function evaluations: 261 Tmp Lattice Constants: [5.04038066 1.06615731] Tmp Energy: -2.307118495537203 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.6917533938365508, 2.3482284651287144] Optimization terminated successfully. Current function value: -2.307118 Iterations: 130 Function evaluations: 277 Tmp Lattice Constants: [4.75762821 1.06615731] Tmp Energy: -2.3071184955372037 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.6917533938365508, 2.486359551312757] Optimization terminated successfully. Current function value: -2.073600 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [1.75872157 2.57388653] Tmp Energy: -2.0736004938992356 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.6917533938365508, 2.6244906374967987] Optimization terminated successfully. Current function value: -2.073600 Iterations: 77 Function evaluations: 156 Tmp Lattice Constants: [1.75872162 2.57388637] Tmp Energy: -2.0736004938992374 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.6917533938365508, 2.762621723680841] Optimization terminated successfully. Current function value: -2.211808 Iterations: 117 Function evaluations: 244 Tmp Lattice Constants: [1.43611331 5.33142538] Tmp Energy: -2.2118075992937656 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.6917533938365508, 2.900752809864883] Optimization terminated successfully. Current function value: -2.211808 Iterations: 93 Function evaluations: 213 Tmp Lattice Constants: [1.43611331 5.35592112] Tmp Energy: -2.2118075992937647 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.6917533938365508, 3.038883896048925] Optimization terminated successfully. Current function value: -2.211808 Iterations: 93 Function evaluations: 204 Tmp Lattice Constants: [1.43611329 5.27560661] Tmp Energy: -2.2118075992938495 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.6917533938365508, 3.1770149822329667] Optimization terminated successfully. Current function value: -2.211808 Iterations: 91 Function evaluations: 213 Tmp Lattice Constants: [1.43611332 6.59322017] Tmp Energy: -2.2118075992937634 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.6917533938365508, 3.315146068417009] Optimization terminated successfully. Current function value: -2.211808 Iterations: 92 Function evaluations: 216 Tmp Lattice Constants: [1.43611333 5.6420747 ] Tmp Energy: -2.2118075992937634 -------- Lattice Constants: [4.75762821 1.06615731] Energy: -2.3071184955372037 Lattice Constants: 4.7576282090204725 1.0661573105611257 [ { "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" 4.7576282090204725 "source-unit" "angstrom" } "c" { "source-value" 1.0661573105611257 "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" 2.3071184955372037 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "H" "H" ] } "a" { "source-value" 4.7576282090204725 "source-unit" "angstrom" } "c" { "source-value" 1.0661573105611257 "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" } } ]