Element = Lattice = Model = Element: C Lattice: hcp Model: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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: -3.520560 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [1.92132699] Tmp Energy: -3.5205597890580784 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.25] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.5] 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: 32 Function evaluations: 95 Tmp Lattice Constants: [2.75] 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: 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: [1.9213269914500408, 2.51001107098098] Optimization terminated successfully. Current function value: -5.451077 Iterations: 79 Function evaluations: 162 Tmp Lattice Constants: [2.45051644 2.09645487] Tmp Energy: -5.45107735404175 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.9213269914500408, 2.6668867629172914] Optimization terminated successfully. Current function value: -5.451077 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.45051642 2.09645487] Tmp Energy: -5.451077354041746 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.9213269914500408, 2.8237624548536027] Optimization terminated successfully. Current function value: -5.451077 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.45051641 2.09645487] Tmp Energy: -5.451077354041736 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.9213269914500408, 2.980638146789914] Optimization terminated successfully. Current function value: -5.451077 Iterations: 100 Function evaluations: 207 Tmp Lattice Constants: [2.45051642 2.09645488] Tmp Energy: -5.4510773540417325 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.9213269914500408, 3.137513838726225] Optimization terminated successfully. Current function value: -3.520568 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [1.92022134 3.14112873] Tmp Energy: -3.5205684859275523 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.9213269914500408, 3.2943895306625364] Optimization terminated successfully. Current function value: -5.451077 Iterations: 85 Function evaluations: 173 Tmp Lattice Constants: [2.45051645 2.09645487] Tmp Energy: -5.451077354041743 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.9213269914500408, 3.451265222598848] Optimization terminated successfully. Current function value: -5.451077 Iterations: 87 Function evaluations: 178 Tmp Lattice Constants: [2.45051643 2.09645487] Tmp Energy: -5.451077354041747 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.9213269914500408, 3.608140914535159] Optimization terminated successfully. Current function value: -3.204026 Iterations: 83 Function evaluations: 207 Tmp Lattice Constants: [1.84743605 3.76734946] Tmp Energy: -3.204025796920205 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.9213269914500408, 3.76501660647147] Optimization terminated successfully. Current function value: -3.520568 Iterations: 96 Function evaluations: 188 Tmp Lattice Constants: [1.92022136 3.14112864] Tmp Energy: -3.5205684859275514 -------- Lattice Constants: [2.45051644 2.09645487] Energy: -5.45107735404175 Lattice Constants: 2.4505164388571306 2.096454868148666 [ { "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" 2.4505164388571306 "source-unit" "angstrom" } "c" { "source-value" 2.096454868148666 "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" 5.45107735404175 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.4505164388571306 "source-unit" "angstrom" } "c" { "source-value" 2.096454868148666 "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" } } ]