Element = Lattice = Model = Element: W Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 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: -8.596957 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.91482842] Tmp Energy: -8.5969569409013 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.596957 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.9148284] Tmp Energy: -8.596956940901274 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.596957 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.91482839] Tmp Energy: -8.59695694090127 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.596957 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.91482839] Tmp Energy: -8.59695694090127 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.596957 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.91482838] Tmp Energy: -8.596956940901268 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.914828422851862, 3.8079159059992023] Optimization terminated successfully. Current function value: -8.596957 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [2.91484917 4.7598272 ] Tmp Energy: -8.596956944229028 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.914828422851862, 4.045910650124152] Optimization terminated successfully. Current function value: -8.596957 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.9148491 4.75982724] Tmp Energy: -8.596956944229063 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.914828422851862, 4.2839053942491025] Optimization terminated successfully. Current function value: -8.596957 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.9148491 4.75982737] Tmp Energy: -8.596956944229033 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.914828422851862, 4.521900138374052] Optimization terminated successfully. Current function value: -8.596957 Iterations: 68 Function evaluations: 141 Tmp Lattice Constants: [2.91484919 4.75982711] Tmp Energy: -8.596956944229031 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.914828422851862, 4.759894882499003] Optimization terminated successfully. Current function value: -8.596957 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.9148491 4.75982724] Tmp Energy: -8.596956944229055 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.914828422851862, 4.997889626623953] Optimization terminated successfully. Current function value: -8.596957 Iterations: 73 Function evaluations: 149 Tmp Lattice Constants: [2.9148491 4.75982715] Tmp Energy: -8.596956944229037 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.914828422851862, 5.235884370748903] Optimization terminated successfully. Current function value: -8.596957 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.91484913 4.75982716] Tmp Energy: -8.596956944229051 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.914828422851862, 5.473879114873853] Optimization terminated successfully. Current function value: -8.596957 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.91484916 4.75982721] Tmp Energy: -8.596956944229042 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.914828422851862, 5.711873858998803] Optimization terminated successfully. Current function value: -8.596957 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.9148491 4.75982731] Tmp Energy: -8.596956944229058 -------- Lattice Constants: [2.9148491 4.75982724] Energy: -8.596956944229063 Lattice Constants: 2.9148491027054506 4.759827237311593 [ { "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" [ "W" "W" ] } "a" { "source-value" 2.9148491027054506 "source-unit" "angstrom" } "c" { "source-value" 4.759827237311593 "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" 8.596956944229063 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.9148491027054506 "source-unit" "angstrom" } "c" { "source-value" 4.759827237311593 "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" } } ]