Element = Lattice = Model = Element: Ca Lattice: hcp Model: IMD_EAM_Schopf_CaCd__MO_145183423516_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: -1.383734 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [ 4.13721905] Tmp Energy: -1.38373416914 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: 3.114674 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [ 2.72410154] Tmp Energy: 3.11467395463 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 3.114674 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [ 2.72410154] Tmp Energy: 3.11467395463 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: 3.114674 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [ 2.72410154] Tmp Energy: 3.11467395463 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.383734 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [ 4.13721902] Tmp Energy: -1.38373416914 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.1372190199792414, 5.4048402949795333] Optimization terminated successfully. Current function value: -1.383911 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [ 4.15090622 6.72379897] Tmp Energy: -1.38391124079 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.1372190199792414, 5.7426428134157534] Optimization terminated successfully. Current function value: -1.383911 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [ 4.15090622 6.72379892] Tmp Energy: -1.38391124079 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.1372190199792414, 6.0804453318519753] Optimization terminated successfully. Current function value: -1.383911 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [ 4.1509062 6.72379898] Tmp Energy: -1.38391124079 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.1372190199792414, 6.4182478502881954] Optimization terminated successfully. Current function value: -1.383911 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [ 4.15090623 6.72379893] Tmp Energy: -1.38391124079 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.1372190199792414, 6.7560503687244164] Optimization terminated successfully. Current function value: -1.383911 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [ 4.1509062 6.72379897] Tmp Energy: -1.38391124079 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.1372190199792414, 7.0938528871606374] Optimization terminated successfully. Current function value: -1.383911 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [ 4.15090624 6.72379893] Tmp Energy: -1.38391124079 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.1372190199792414, 7.4316554055968584] Optimization terminated successfully. Current function value: -1.383911 Iterations: 76 Function evaluations: 167 Tmp Lattice Constants: [ 4.1509062 6.72379893] Tmp Energy: -1.38391124079 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.1372190199792414, 7.7694579240330786] Optimization terminated successfully. Current function value: -1.383911 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [ 4.15090621 6.72379899] Tmp Energy: -1.38391124079 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.1372190199792414, 8.1072604424692987] Optimization terminated successfully. Current function value: -1.383911 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [ 4.1509062 6.72379899] Tmp Energy: -1.38391124079 -------- Lattice Constants: [ 4.1509062 6.72379898] Energy: -1.38391124079 Lattice Constants: 4.15090620068 6.72379898049 [ { "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" 4.1509062006842079 "source-unit" "angstrom" } "c" { "source-value" 6.7237989804944025 "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" 1.383911240785382 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ca" "Ca" ] } "a" { "source-value" 4.1509062006842079 "source-unit" "angstrom" } "c" { "source-value" 6.7237989804944025 "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" } } ]