Element = Lattice = Model = Element: Co Lattice: hcp Model: EAM_Dynamo_Zhou_Johnson_Co__MO_924630542818_004 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: -4.334841 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.51651952] Tmp Energy: -4.33484128548 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.334841 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.51651952] Tmp Energy: -4.33484128548 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.334841 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.51651948] Tmp Energy: -4.33484128548 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.334841 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.51651947] Tmp Energy: -4.33484128548 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.334841 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.51651949] Tmp Energy: -4.33484128548 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5165194880217303, 3.287567292492375] Optimization terminated successfully. Current function value: -4.341137 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.4874943 4.19343902] Tmp Energy: -4.34113703388 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5165194880217303, 3.493040248273148] Optimization terminated successfully. Current function value: -4.341137 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.48749427 4.19343909] Tmp Energy: -4.34113703388 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5165194880217303, 3.698513204053922] Optimization terminated successfully. Current function value: -4.341137 Iterations: 65 Function evaluations: 145 Tmp Lattice Constants: [2.4874943 4.19343898] Tmp Energy: -4.34113703388 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5165194880217303, 3.903986159834695] Optimization terminated successfully. Current function value: -4.341137 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.48749424 4.19343908] Tmp Energy: -4.34113703388 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5165194880217303, 4.1094591156154685] Optimization terminated successfully. Current function value: -4.341137 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.48749426 4.19343891] Tmp Energy: -4.34113703388 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5165194880217303, 4.3149320713962425] Optimization terminated successfully. Current function value: -4.341137 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.48749424 4.19343909] Tmp Energy: -4.34113703388 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5165194880217303, 4.5204050271770155] Optimization terminated successfully. Current function value: -4.341137 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.48749423 4.19343913] Tmp Energy: -4.34113703388 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5165194880217303, 4.725877982957789] Optimization terminated successfully. Current function value: -4.341137 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.48749427 4.19343901] Tmp Energy: -4.34113703388 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5165194880217303, 4.931350938738562] Optimization terminated successfully. Current function value: -4.341137 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.48749427 4.19343906] Tmp Energy: -4.34113703388 -------- Lattice Constants: [2.48749427 4.19343906] Energy: -4.34113703388 Lattice Constants: 2.48749426787 4.19343905557 [ { "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" [ "Co" "Co" ] } "a" { "source-value" 2.4874942678736613 "source-unit" "angstrom" } "c" { "source-value" 4.1934390555660865 "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" 4.34113703388384 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Co" "Co" ] } "a" { "source-value" 2.4874942678736613 "source-unit" "angstrom" } "c" { "source-value" 4.1934390555660865 "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" } } ]