Element = Lattice = Model = Element: Ni Lattice: hcp Model: IMD_EAM_Schopf_AlNiCo_B__MO_128037485276_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: -4.016016 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [ 4.50237796] Tmp Energy: -4.01601570775 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.016016 Iterations: 41 Function evaluations: 88 Tmp Lattice Constants: [ 4.5023779] Tmp Energy: -4.01601570775 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.016016 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [ 4.5023779] Tmp Energy: -4.01601570775 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.016016 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [ 4.50237794] Tmp Energy: -4.01601570775 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.016016 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [ 4.50237798] Tmp Energy: -4.01601570775 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.5023779437178808, 5.8818819153440884] Optimization terminated successfully. Current function value: -4.018199 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [ 4.46216681 7.49693935] Tmp Energy: -4.01819864496 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.5023779437178808, 6.2494995350530935] Optimization terminated successfully. Current function value: -4.018199 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [ 4.46216684 7.4969393 ] Tmp Energy: -4.01819864496 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.5023779437178808, 6.6171171547620995] Optimization terminated successfully. Current function value: -4.018199 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [ 4.46216679 7.49693931] Tmp Energy: -4.01819864496 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.5023779437178808, 6.9847347744711046] Optimization terminated successfully. Current function value: -4.018199 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [ 4.4621668 7.49693938] Tmp Energy: -4.01819864496 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.5023779437178808, 7.3523523941801106] Optimization terminated successfully. Current function value: -4.018199 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [ 4.46216686 7.49693934] Tmp Energy: -4.01819864496 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.5023779437178808, 7.7199700138891165] Optimization terminated successfully. Current function value: -4.018199 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [ 4.46216685 7.49693933] Tmp Energy: -4.01819864496 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.5023779437178808, 8.0875876335981225] Optimization terminated successfully. Current function value: -4.018199 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [ 4.46216684 7.49693928] Tmp Energy: -4.01819864496 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.5023779437178808, 8.4552052533071258] Optimization terminated successfully. Current function value: -4.018199 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [ 4.46216688 7.49693944] Tmp Energy: -4.01819864496 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.5023779437178808, 8.8228228730161327] Optimization terminated successfully. Current function value: -4.018199 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [ 4.46216688 7.49693931] Tmp Energy: -4.01819864496 -------- Lattice Constants: [ 4.46216686 7.49693934] Energy: -4.01819864496 Lattice Constants: 4.46216686059 7.49693934094 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 4.462166860589571 "source-unit" "angstrom" } "c" { "source-value" 7.4969393409355209 "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" 4.0181986449631664 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 4.462166860589571 "source-unit" "angstrom" } "c" { "source-value" 7.4969393409355209 "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" } } ]