Element = Lattice = Model = Element: Ca Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ca__MO_159753408472_001 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: -1.820513 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [ 3.94528454] Tmp Energy: -1.82051262795 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.820513 Iterations: 39 Function evaluations: 87 Tmp Lattice Constants: [ 3.94528447] Tmp Energy: -1.82051262795 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.820513 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [ 3.94528452] Tmp Energy: -1.82051262795 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.820513 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [ 3.94528451] Tmp Energy: -1.82051262795 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.820513 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [ 3.94528454] Tmp Energy: -1.82051262795 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.9452844679355614, 5.1540980461706383] Optimization terminated successfully. Current function value: -1.823792 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [ 3.90276904 6.57840728] Tmp Energy: -1.82379221806 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.9452844679355614, 5.4762291740563018] Optimization terminated successfully. Current function value: -1.823792 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [ 3.90276894 6.57840715] Tmp Energy: -1.82379221806 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.9452844679355614, 5.7983603019419672] Optimization terminated successfully. Current function value: -1.823792 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [ 3.90276907 6.57840732] Tmp Energy: -1.82379221806 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.9452844679355614, 6.1204914298276316] Optimization terminated successfully. Current function value: -1.823792 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [ 3.90276908 6.57840704] Tmp Energy: -1.82379221806 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.9452844679355614, 6.4426225577132969] Optimization terminated successfully. Current function value: -1.823792 Iterations: 62 Function evaluations: 141 Tmp Lattice Constants: [ 3.90276905 6.57840713] Tmp Energy: -1.82379221806 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.9452844679355614, 6.7647536855989623] Optimization terminated successfully. Current function value: -1.823792 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [ 3.90276902 6.57840718] Tmp Energy: -1.82379221806 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.9452844679355614, 7.0868848134846276] Optimization terminated successfully. Current function value: -1.823792 Iterations: 69 Function evaluations: 154 Tmp Lattice Constants: [ 3.90276902 6.57840705] Tmp Energy: -1.82379221806 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.9452844679355614, 7.4090159413702912] Optimization terminated successfully. Current function value: -1.823792 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [ 3.90276916 6.57840707] Tmp Energy: -1.82379221806 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.9452844679355614, 7.7311470692559556] Optimization terminated successfully. Current function value: -1.823792 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [ 3.90276909 6.57840728] Tmp Energy: -1.82379221806 -------- Lattice Constants: [ 3.90276905 6.57840713] Energy: -1.82379221806 Lattice Constants: 3.90276904737 6.57840712771 [ { "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" [ "Ca" "Ca" ] } "a" { "source-value" 3.9027690473744006 "source-unit" "angstrom" } "c" { "source-value" 6.578407127713537 "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" 1.8237922180613773 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ca" "Ca" ] } "a" { "source-value" 3.9027690473744006 "source-unit" "angstrom" } "c" { "source-value" 6.578407127713537 "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" } } ]