Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_Landa_Wynblatt_AlPb__MO_699137396381_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: -3.279860 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.8779887] Tmp Energy: -3.27986003967 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.279860 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.8779886] Tmp Energy: -3.27986003967 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.279860 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.87798868] Tmp Energy: -3.27986003967 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.279860 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.87798863] Tmp Energy: -3.27986003967 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.279860 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.87798862] Tmp Energy: -3.27986003967 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8779886324889956, 3.759788605401803] Optimization terminated successfully. Current function value: -3.302615 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.79484505 4.96719568] Tmp Energy: -3.30261546043 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8779886324889956, 3.994775393239415] Optimization terminated successfully. Current function value: -3.302615 Iterations: 72 Function evaluations: 160 Tmp Lattice Constants: [2.79484504 4.96719554] Tmp Energy: -3.30261546043 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8779886324889956, 4.229762181077028] Optimization terminated successfully. Current function value: -3.302615 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.79484506 4.96719543] Tmp Energy: -3.30261546043 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8779886324889956, 4.46474896891464] Optimization terminated successfully. Current function value: -3.302615 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.79484505 4.9671955 ] Tmp Energy: -3.30261546043 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8779886324889956, 4.699735756752253] Optimization terminated successfully. Current function value: -3.302615 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.79484504 4.96719561] Tmp Energy: -3.30261546043 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8779886324889956, 4.934722544589866] Optimization terminated successfully. Current function value: -3.302615 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.79484501 4.96719554] Tmp Energy: -3.30261546043 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8779886324889956, 5.169709332427479] Optimization terminated successfully. Current function value: -3.302615 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.79484508 4.96719539] Tmp Energy: -3.30261546043 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8779886324889956, 5.404696120265091] Optimization terminated successfully. Current function value: -3.302615 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.79484506 4.96719556] Tmp Energy: -3.30261546043 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8779886324889956, 5.639682908102704] Optimization terminated successfully. Current function value: -3.302615 Iterations: 71 Function evaluations: 161 Tmp Lattice Constants: [2.79484507 4.96719567] Tmp Energy: -3.30261546043 -------- Lattice Constants: [2.79484504 4.96719554] Energy: -3.30261546043 Lattice Constants: 2.7948450414 4.96719553927 [ { "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" 2.7948450413982475 "source-unit" "angstrom" } "c" { "source-value" 4.967195539271639 "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" 3.302615460426945 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.7948450413982475 "source-unit" "angstrom" } "c" { "source-value" 4.967195539271639 "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" } } ]