Element = Lattice = Model = Element: H Lattice: hcp Model: EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_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: -1.760955 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.32127791] Tmp Energy: -1.7609552099979497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.760955 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.3212779] Tmp Energy: -1.7609552099979497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.760955 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.32127791] Tmp Energy: -1.7609552099979529 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.760955 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.3212779] Tmp Energy: -1.7609552099979504 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.760955 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.32127792] Tmp Energy: -1.7609552099979475 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.321277914568782, 3.032504769005524] Optimization terminated successfully. Current function value: -1.762690 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.30333102 3.85185805] Tmp Energy: -1.7626898985287591 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.321277914568782, 3.222036317068369] Optimization terminated successfully. Current function value: -1.762690 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.30333101 3.8518581 ] Tmp Energy: -1.7626898985287593 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.321277914568782, 3.4115678651312145] Optimization terminated successfully. Current function value: -1.762690 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.30333099 3.85185815] Tmp Energy: -1.762689898528758 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.321277914568782, 3.6010994131940595] Optimization terminated successfully. Current function value: -1.762690 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.30333099 3.85185816] Tmp Energy: -1.7626898985287571 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.321277914568782, 3.790630961256905] Optimization terminated successfully. Current function value: -1.762690 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [2.30333101 3.85185816] Tmp Energy: -1.7626898985287562 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.321277914568782, 3.9801625093197504] Optimization terminated successfully. Current function value: -1.762690 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.30333101 3.8518581 ] Tmp Energy: -1.7626898985287596 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.321277914568782, 4.169694057382595] Optimization terminated successfully. Current function value: -1.762690 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.30333099 3.85185807] Tmp Energy: -1.7626898985287596 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.321277914568782, 4.35922560544544] Optimization terminated successfully. Current function value: -1.762690 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.303331 3.85185811] Tmp Energy: -1.7626898985287602 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.321277914568782, 4.548757153508285] Optimization terminated successfully. Current function value: -1.762690 Iterations: 77 Function evaluations: 156 Tmp Lattice Constants: [2.30333101 3.85185807] Tmp Energy: -1.762689898528758 -------- Lattice Constants: [2.303331 3.85185811] Energy: -1.7626898985287602 Lattice Constants: 2.3033309958324293 3.851858112969707 [ { "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" 2.3033309958324293 "source-unit" "angstrom" } "c" { "source-value" 3.851858112969707 "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" 1.7626898985287602 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "H" "H" ] } "a" { "source-value" 2.3033309958324293 "source-unit" "angstrom" } "c" { "source-value" 3.851858112969707 "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" } } ]