Element = Lattice = Model = Element: C Lattice: hcp Model: EAM_Dynamo_Hepburn_Ackland_FeC__MO_143977152728_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: -1.385502 Iterations: 36 Function evaluations: 72 Tmp Lattice Constants: [2.45486809] Tmp Energy: -1.38550244755 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.385502 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.45486809] Tmp Energy: -1.38550244755 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 0.000000 Iterations: 37 Function evaluations: 106 Tmp Lattice Constants: [3.875] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: 0.000000 Iterations: 37 Function evaluations: 106 Tmp Lattice Constants: [4.2625] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: 0.000000 Iterations: 36 Function evaluations: 104 Tmp Lattice Constants: [4.05] 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: [2.4548680891050028, 3.207026242212504] Optimization terminated successfully. Current function value: -2.476557 Iterations: 89 Function evaluations: 186 Tmp Lattice Constants: [3.86125316 3.06676072] Tmp Energy: -2.47655698914 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4548680891050028, 3.4074653823507854] Optimization terminated successfully. Current function value: -2.476557 Iterations: 91 Function evaluations: 188 Tmp Lattice Constants: [3.86125316 3.06676072] Tmp Energy: -2.47655698914 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4548680891050028, 3.607904522489067] Optimization terminated successfully. Current function value: -2.476557 Iterations: 83 Function evaluations: 175 Tmp Lattice Constants: [3.86125323 3.06676065] Tmp Energy: -2.47655698914 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4548680891050028, 3.8083436626273484] Optimization terminated successfully. Current function value: -2.476557 Iterations: 91 Function evaluations: 187 Tmp Lattice Constants: [3.86125314 3.06676074] Tmp Energy: -2.47655698914 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4548680891050028, 4.00878280276563] Optimization terminated successfully. Current function value: -2.476557 Iterations: 102 Function evaluations: 197 Tmp Lattice Constants: [3.86125315 3.06676073] Tmp Energy: -2.47655698914 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4548680891050028, 4.209221942903912] Optimization terminated successfully. Current function value: 0.000000 Iterations: 43 Function evaluations: 154 Tmp Lattice Constants: [6.5188255 5.22535443] Tmp Energy: 0.0 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4548680891050028, 4.409661083042193] Optimization terminated successfully. Current function value: 0.000000 Iterations: 43 Function evaluations: 154 Tmp Lattice Constants: [5.40454553 5.31226359] Tmp Energy: 0.0 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4548680891050028, 4.610100223180474] Optimization terminated successfully. Current function value: 0.000000 Iterations: 42 Function evaluations: 152 Tmp Lattice Constants: [4.72178534 5.85626794] Tmp Energy: 0.0 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4548680891050028, 4.810539363318756] Optimization terminated successfully. Current function value: 0.000000 Iterations: 42 Function evaluations: 152 Tmp Lattice Constants: [4.72178534 6.11088828] Tmp Energy: 0.0 -------- Lattice Constants: [3.86125316 3.06676072] Energy: -2.47655698914 Lattice Constants: 3.86125315651 3.06676072426 [ { "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" [ "C" "C" ] } "a" { "source-value" 3.861253156514403 "source-unit" "angstrom" } "c" { "source-value" 3.06676072425675 "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" 2.476556989142309 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 3.861253156514403 "source-unit" "angstrom" } "c" { "source-value" 3.06676072425675 "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" } } ]