Element = Lattice = Model = Element: I Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -11.882130 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.74518807] Tmp Energy: -11.8821297213 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -11.882130 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.74518806] Tmp Energy: -11.8821297213 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -11.882130 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.74518807] Tmp Energy: -11.8821297213 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -11.882130 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.74518806] Tmp Energy: -11.8821297213 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -11.882130 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.74518807] Tmp Energy: -11.8821297213 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7451880682259793, 3.586298674736162] Optimization terminated successfully. Current function value: -12.072295 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.69047296 4.62753925] Tmp Energy: -12.0722953525 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7451880682259793, 3.8104423419071716] Optimization terminated successfully. Current function value: -12.072295 Iterations: 81 Function evaluations: 168 Tmp Lattice Constants: [2.69047301 4.6275392 ] Tmp Energy: -12.0722953525 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7451880682259793, 4.034586009078182] Optimization terminated successfully. Current function value: -12.072295 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [2.69047299 4.62753925] Tmp Energy: -12.0722953525 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7451880682259793, 4.2587296762491915] Optimization terminated successfully. Current function value: -12.072295 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.69047296 4.62753924] Tmp Energy: -12.0722953525 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7451880682259793, 4.482873343420202] Optimization terminated successfully. Current function value: -12.072295 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [2.69047296 4.62753925] Tmp Energy: -12.0722953525 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7451880682259793, 4.707017010591213] Optimization terminated successfully. Current function value: -12.072295 Iterations: 65 Function evaluations: 146 Tmp Lattice Constants: [2.69047297 4.62753928] Tmp Energy: -12.0722953525 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7451880682259793, 4.9311606777622226] Optimization terminated successfully. Current function value: -12.072295 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.69047297 4.62753926] Tmp Energy: -12.0722953525 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7451880682259793, 5.155304344933232] Optimization terminated successfully. Current function value: -12.072295 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.69047297 4.62753923] Tmp Energy: -12.0722953525 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7451880682259793, 5.379448012104242] Optimization terminated successfully. Current function value: -12.072295 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.69047297 4.62753929] Tmp Energy: -12.0722953525 -------- Lattice Constants: [2.69047297 4.62753926] Energy: -12.0722953525 Lattice Constants: 2.69047297319 4.62753925547 [ { "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" [ "I" "I" ] } "a" { "source-value" 2.6904729731900225 "source-unit" "angstrom" } "c" { "source-value" 4.6275392554662655 "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" 12.072295352518296 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "I" "I" ] } "a" { "source-value" 2.6904729731900225 "source-unit" "angstrom" } "c" { "source-value" 4.6275392554662655 "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" } } ]