Element = Lattice = Model = Element: Pb Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_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: -2.035228 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.48994591] Tmp Energy: -2.0352283926723223 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.035228 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.48994596] Tmp Energy: -2.035228392672334 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.035228 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.48994587] Tmp Energy: -2.0352283926723334 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.035228 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.48994589] Tmp Energy: -2.0352283926723356 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.035228 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.48994596] Tmp Energy: -2.0352283926723236 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.489945890987295, 4.559246220182229] Optimization terminated successfully. Current function value: -2.035228 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [3.49009304 5.69857787] Tmp Energy: -2.0352284667819744 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.489945890987295, 4.844199108943617] Optimization terminated successfully. Current function value: -2.035228 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.49009296 5.69857792] Tmp Energy: -2.0352284667819687 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.489945890987295, 5.129151997705008] Optimization terminated successfully. Current function value: -2.035228 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [3.49009309 5.69857777] Tmp Energy: -2.0352284667819704 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.489945890987295, 5.414104886466396] Optimization terminated successfully. Current function value: -2.035228 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.490093 5.69857796] Tmp Energy: -2.0352284667819722 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.489945890987295, 5.699057775227786] Optimization terminated successfully. Current function value: -2.035228 Iterations: 62 Function evaluations: 139 Tmp Lattice Constants: [3.49009296 5.69857774] Tmp Energy: -2.035228466781964 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.489945890987295, 5.984010663989175] Optimization terminated successfully. Current function value: -2.035228 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [3.49009305 5.69857797] Tmp Energy: -2.0352284667819673 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.489945890987295, 6.268963552750565] Optimization terminated successfully. Current function value: -2.035228 Iterations: 75 Function evaluations: 163 Tmp Lattice Constants: [3.49009302 5.69857779] Tmp Energy: -2.035228466781974 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.489945890987295, 6.553916441511953] Optimization terminated successfully. Current function value: -2.035228 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [3.49009305 5.69857783] Tmp Energy: -2.0352284667819736 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.489945890987295, 6.838869330273343] Optimization terminated successfully. Current function value: -2.035228 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [3.49009296 5.69857785] Tmp Energy: -2.035228466781969 -------- Lattice Constants: [3.49009304 5.69857787] Energy: -2.0352284667819744 Lattice Constants: 3.4900930408713604 5.698577871567786 [ { "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" [ "Pb" "Pb" ] } "a" { "source-value" 3.4900930408713604 "source-unit" "angstrom" } "c" { "source-value" 5.698577871567786 "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" 2.0352284667819744 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pb" "Pb" ] } "a" { "source-value" 3.4900930408713604 "source-unit" "angstrom" } "c" { "source-value" 5.698577871567786 "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" } } ]