Element = Lattice = Model = Element: Mg Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -0.654332 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.74264156] Tmp Energy: -0.6543315122481413 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.654332 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.74264157] Tmp Energy: -0.6543315122481428 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.654332 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.74264159] Tmp Energy: -0.6543315122481413 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.654332 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.74264157] Tmp Energy: -0.6543315122481422 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.654332 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.74264157] Tmp Energy: -0.6543315122481416 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.742641569487751, 3.5829719427152016] Optimization terminated successfully. Current function value: -0.654332 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.74262333 4.47877452] Tmp Energy: -0.6543315133753385 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.742641569487751, 3.8069076891349014] Optimization terminated successfully. Current function value: -0.654332 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.74262335 4.47877448] Tmp Energy: -0.6543315133753385 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.742641569487751, 4.030843435554602] Optimization terminated successfully. Current function value: -0.654332 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.74262331 4.47877447] Tmp Energy: -0.6543315133753368 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.742641569487751, 4.2547791819743015] Optimization terminated successfully. Current function value: -0.654332 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.74262335 4.47877454] Tmp Energy: -0.6543315133753372 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.742641569487751, 4.478714928394002] Optimization terminated successfully. Current function value: -0.654332 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.74262335 4.47877453] Tmp Energy: -0.6543315133753385 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.742641569487751, 4.702650674813702] Optimization terminated successfully. Current function value: -0.654332 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.74262332 4.47877452] Tmp Energy: -0.6543315133753379 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.742641569487751, 4.926586421233402] Optimization terminated successfully. Current function value: -0.654332 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.74262334 4.47877448] Tmp Energy: -0.6543315133753402 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.742641569487751, 5.150522167653102] Optimization terminated successfully. Current function value: -0.654332 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.74262331 4.47877452] Tmp Energy: -0.6543315133753366 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.742641569487751, 5.374457914072802] Optimization terminated successfully. Current function value: -0.654332 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.74262333 4.47877445] Tmp Energy: -0.6543315133753377 -------- Lattice Constants: [2.74262334 4.47877448] Energy: -0.6543315133753402 Lattice Constants: 2.742623341962111 4.478774480708667 [ { "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" [ "Mg" "Mg" ] } "a" { "source-value" 2.742623341962111 "source-unit" "angstrom" } "c" { "source-value" 4.478774480708667 "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" 0.6543315133753402 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mg" "Mg" ] } "a" { "source-value" 2.742623341962111 "source-unit" "angstrom" } "c" { "source-value" 4.478774480708667 "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" } } ]