Element = Lattice = Model = Element: Sr Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Sr__MO_964297938209_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: -1.677037 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [ 4.31430404] Tmp Energy: -1.67703746385 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.677037 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [ 4.3143041] Tmp Energy: -1.67703746385 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.677037 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [ 4.31430402] Tmp Energy: -1.67703746385 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.677037 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [ 4.31430407] Tmp Energy: -1.67703746385 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.677037 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [ 4.31430408] Tmp Energy: -1.67703746385 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.3143040705472284, 5.6361832362950128] Optimization terminated successfully. Current function value: -1.680040 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [ 4.26673265 7.19231595] Tmp Energy: -1.68003950034 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.3143040705472284, 5.988444688563451] Optimization terminated successfully. Current function value: -1.680040 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [ 4.26673272 7.19231587] Tmp Energy: -1.68003950034 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.3143040705472284, 6.3407061408318892] Optimization terminated successfully. Current function value: -1.680040 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [ 4.2667327 7.19231595] Tmp Energy: -1.68003950034 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.3143040705472284, 6.6929675931003274] Optimization terminated successfully. Current function value: -1.680040 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [ 4.26673275 7.19231598] Tmp Energy: -1.68003950034 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.3143040705472284, 7.0452290453687656] Optimization terminated successfully. Current function value: -1.680040 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [ 4.26673265 7.19231594] Tmp Energy: -1.68003950034 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.3143040705472284, 7.3974904976372038] Optimization terminated successfully. Current function value: -1.680040 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [ 4.26673271 7.19231596] Tmp Energy: -1.68003950034 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.3143040705472284, 7.7497519499056429] Optimization terminated successfully. Current function value: -1.680040 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [ 4.26673274 7.19231584] Tmp Energy: -1.68003950034 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.3143040705472284, 8.1020134021740802] Optimization terminated successfully. Current function value: -1.680040 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [ 4.26673266 7.19231584] Tmp Energy: -1.68003950034 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.3143040705472284, 8.4542748544425184] Optimization terminated successfully. Current function value: -1.680040 Iterations: 76 Function evaluations: 164 Tmp Lattice Constants: [ 4.26673267 7.19231598] Tmp Energy: -1.68003950034 -------- Lattice Constants: [ 4.26673271 7.19231596] Energy: -1.68003950034 Lattice Constants: 4.26673270595 7.19231595691 [ { "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" [ "Sr" "Sr" ] } "a" { "source-value" 4.2667327059481615 "source-unit" "angstrom" } "c" { "source-value" 7.1923159569145305 "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" 1.6800395003379698 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Sr" "Sr" ] } "a" { "source-value" 4.2667327059481615 "source-unit" "angstrom" } "c" { "source-value" 7.1923159569145305 "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" } } ]