Element = Lattice = Model = Element: Al Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Al__MO_279544746097_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: -2.826325 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.86799583] Tmp Energy: -2.82632452914 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.826325 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [ 2.86799583] Tmp Energy: -2.82632452914 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.826325 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.86799581] Tmp Energy: -2.82632452914 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.826325 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.86799584] Tmp Energy: -2.82632452914 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.826325 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.86799583] Tmp Energy: -2.82632452914 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8679958255961555, 3.7467340571428034] Optimization terminated successfully. Current function value: -2.832289 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [ 2.83521528 4.78380132] Tmp Energy: -2.8322885785 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8679958255961555, 3.9809049357142281] Optimization terminated successfully. Current function value: -2.832289 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [ 2.83521528 4.78380135] Tmp Energy: -2.8322885785 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8679958255961555, 4.2150758142856537] Optimization terminated successfully. Current function value: -2.832289 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [ 2.83521526 4.78380136] Tmp Energy: -2.8322885785 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8679958255961555, 4.4492466928570789] Optimization terminated successfully. Current function value: -2.832289 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [ 2.83521525 4.7838013 ] Tmp Energy: -2.8322885785 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8679958255961555, 4.683417571428504] Optimization terminated successfully. Current function value: -2.832289 Iterations: 63 Function evaluations: 137 Tmp Lattice Constants: [ 2.83521524 4.78380134] Tmp Energy: -2.8322885785 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8679958255961555, 4.9175884499999292] Optimization terminated successfully. Current function value: -2.832289 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [ 2.8352153 4.78380129] Tmp Energy: -2.8322885785 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8679958255961555, 5.1517593285713552] Optimization terminated successfully. Current function value: -2.832289 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [ 2.83521528 4.78380135] Tmp Energy: -2.8322885785 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8679958255961555, 5.3859302071427795] Optimization terminated successfully. Current function value: -2.832289 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [ 2.83521523 4.78380122] Tmp Energy: -2.8322885785 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8679958255961555, 5.6201010857142046] Optimization terminated successfully. Current function value: -2.832289 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [ 2.83521528 4.78380133] Tmp Energy: -2.8322885785 -------- Lattice Constants: [ 2.83521528 4.78380135] Energy: -2.8322885785 Lattice Constants: 2.83521527987 4.78380134632 [ { "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" 2.8352152798712957 "source-unit" "angstrom" } "c" { "source-value" 4.7838013463157054 "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" 2.8322885785046985 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8352152798712957 "source-unit" "angstrom" } "c" { "source-value" 4.7838013463157054 "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" } } ]