Element = Lattice = Model = Element: H Lattice: hcp Model: EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_004 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: -2.073271 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [1.68893829] Tmp Energy: -2.07327076662 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.073271 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [1.68893829] Tmp Energy: -2.07327076662 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.073271 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [1.6889383] Tmp Energy: -2.07327076662 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.073271 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [1.6889383] Tmp Energy: -2.07327076662 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.073271 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [1.68893831] Tmp Energy: -2.07327076662 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.6889383018307838, 2.2064197581483436] Optimization terminated successfully. Current function value: -2.307118 Iterations: 118 Function evaluations: 260 Tmp Lattice Constants: [7.44688951 1.06615731] Tmp Energy: -2.30711849554 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.6889383018307838, 2.344320993032615] Optimization terminated successfully. Current function value: -2.074160 Iterations: 81 Function evaluations: 172 Tmp Lattice Constants: [1.74917467 2.58821312] Tmp Energy: -2.07416039634 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.6889383018307838, 2.4822222279168864] Optimization terminated successfully. Current function value: -2.074160 Iterations: 64 Function evaluations: 138 Tmp Lattice Constants: [1.74917474 2.58821297] Tmp Energy: -2.07416039634 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.6889383018307838, 2.620123462801158] Optimization terminated successfully. Current function value: -2.074160 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [1.74917465 2.58821318] Tmp Energy: -2.07416039634 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.6889383018307838, 2.7580246976854292] Optimization terminated successfully. Current function value: -2.211808 Iterations: 91 Function evaluations: 207 Tmp Lattice Constants: [1.43611333 6.0385741 ] Tmp Energy: -2.21180759929 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.6889383018307838, 2.8959259325697007] Optimization terminated successfully. Current function value: -2.211808 Iterations: 93 Function evaluations: 208 Tmp Lattice Constants: [1.4361133 5.83657589] Tmp Energy: -2.21180759929 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.6889383018307838, 3.0338271674539725] Optimization terminated successfully. Current function value: -2.211808 Iterations: 104 Function evaluations: 226 Tmp Lattice Constants: [1.43611334 5.65267157] Tmp Energy: -2.21180759929 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.6889383018307838, 3.1717284023382435] Optimization terminated successfully. Current function value: -2.211808 Iterations: 91 Function evaluations: 214 Tmp Lattice Constants: [1.43611332 6.04302656] Tmp Energy: -2.21180759929 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.6889383018307838, 3.309629637222515] Optimization terminated successfully. Current function value: -2.211808 Iterations: 89 Function evaluations: 212 Tmp Lattice Constants: [1.43611332 5.87977554] Tmp Energy: -2.21180759929 -------- Lattice Constants: [1.43611332 5.87977554] Energy: -2.21180759929 Lattice Constants: 1.43611331933 5.87977553848 [ { "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" 1.4361133193301976 "source-unit" "angstrom" } "c" { "source-value" 5.879775538481033 "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" 2.2118075992937647 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "H" "H" ] } "a" { "source-value" 1.4361133193301976 "source-unit" "angstrom" } "c" { "source-value" 5.879775538481033 "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" } } ]