Element = Lattice = Model = Element: Sm 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: -4.022423 Iterations: 40 Function evaluations: 84 Tmp Lattice Constants: [3.91041049] Tmp Energy: -4.02242330484 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.022423 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.91041049] Tmp Energy: -4.02242330484 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.022423 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.91041049] Tmp Energy: -4.02242330484 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.022423 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.91041047] Tmp Energy: -4.02242330484 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.022423 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.91041049] Tmp Energy: -4.02242330484 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.9104104934725936, 5.108538876710839] Optimization terminated successfully. Current function value: -4.086800 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [3.83247108 6.59174438] Tmp Energy: -4.08679954339 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.9104104934725936, 5.427822556505267] Optimization terminated successfully. Current function value: -4.086800 Iterations: 81 Function evaluations: 162 Tmp Lattice Constants: [3.83247104 6.59174442] Tmp Energy: -4.08679954339 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.9104104934725936, 5.747106236299694] Optimization terminated successfully. Current function value: -4.086800 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.83247105 6.59174428] Tmp Energy: -4.08679954339 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.9104104934725936, 6.0663899160941215] Optimization terminated successfully. Current function value: -4.086800 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [3.83247104 6.59174443] Tmp Energy: -4.08679954339 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.9104104934725936, 6.385673595888549] Optimization terminated successfully. Current function value: -4.086800 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [3.83247105 6.59174438] Tmp Energy: -4.08679954339 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.9104104934725936, 6.704957275682976] Optimization terminated successfully. Current function value: -4.086800 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [3.83247103 6.59174439] Tmp Energy: -4.08679954339 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.9104104934725936, 7.024240955477405] Optimization terminated successfully. Current function value: -4.086800 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.83247106 6.59174438] Tmp Energy: -4.08679954339 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.9104104934725936, 7.343524635271831] Optimization terminated successfully. Current function value: -4.086800 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [3.832471 6.59174446] Tmp Energy: -4.08679954339 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.9104104934725936, 7.6628083150662585] Optimization terminated successfully. Current function value: -4.086800 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.83247104 6.59174436] Tmp Energy: -4.08679954339 -------- Lattice Constants: [3.83247104 6.59174436] Energy: -4.08679954339 Lattice Constants: 3.83247104277 6.59174435795 [ { "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" [ "Sm" "Sm" ] } "a" { "source-value" 3.8324710427673327 "source-unit" "angstrom" } "c" { "source-value" 6.591744357948858 "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" 4.0867995433868645 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Sm" "Sm" ] } "a" { "source-value" 3.8324710427673327 "source-unit" "angstrom" } "c" { "source-value" 6.591744357948858 "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" } } ]