Element = Lattice = Model = Element: Al Lattice: hcp Model: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_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: -3.285560 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.77814823] Tmp Energy: -3.2855600983343023 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.285560 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.77814822] Tmp Energy: -3.2855600983343014 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.285560 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.77814817] Tmp Energy: -3.2855600983343 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.285560 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.77814821] Tmp Energy: -3.285560098334308 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.285560 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.77814818] Tmp Energy: -3.2855600983342987 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7781482119113203, 3.62935762613771] Optimization terminated successfully. Current function value: -3.288812 Iterations: 79 Function evaluations: 169 Tmp Lattice Constants: [2.8220181 4.47116222] Tmp Energy: -3.288812004589038 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7781482119113203, 3.8561924777713164] Optimization terminated successfully. Current function value: -3.288812 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.82201808 4.47116219] Tmp Energy: -3.2888120045890368 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7781482119113203, 4.083027329404923] Optimization terminated successfully. Current function value: -3.288812 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.82201811 4.47116218] Tmp Energy: -3.28881200458904 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7781482119113203, 4.30986218103853] Optimization terminated successfully. Current function value: -3.288812 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [2.82201811 4.47116216] Tmp Energy: -3.2888120045890377 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7781482119113203, 4.536697032672137] Optimization terminated successfully. Current function value: -3.288812 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.82201808 4.47116214] Tmp Energy: -3.288812004589035 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7781482119113203, 4.763531884305745] Optimization terminated successfully. Current function value: -3.288812 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.82201814 4.47116214] Tmp Energy: -3.288812004589042 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7781482119113203, 4.990366735939351] Optimization terminated successfully. Current function value: -3.288812 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [2.82201815 4.47116216] Tmp Energy: -3.288812004589043 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7781482119113203, 5.217201587572958] Optimization terminated successfully. Current function value: -3.288812 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.82201814 4.4711622 ] Tmp Energy: -3.28881200458904 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7781482119113203, 5.444036439206564] Optimization terminated successfully. Current function value: -3.288812 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.8220181 4.4711623] Tmp Energy: -3.2888120045890363 -------- Lattice Constants: [2.82201815 4.47116216] Energy: -3.288812004589043 Lattice Constants: 2.822018146141495 4.47116215604602 [ { "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" [ "Al" "Al" ] } "a" { "source-value" 2.822018146141495 "source-unit" "angstrom" } "c" { "source-value" 4.47116215604602 "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" 3.288812004589043 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.822018146141495 "source-unit" "angstrom" } "c" { "source-value" 4.47116215604602 "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" } } ]