Element = Lattice = Model = Element: Ne Lattice: hcp Model: Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_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: -0.028081 Iterations: 40 Function evaluations: 84 Tmp Lattice Constants: [2.97331915] Tmp Energy: -0.02808141774874842 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.028081 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.97331915] Tmp Energy: -0.028081417748748415 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.028081 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.97331915] Tmp Energy: -0.028081417748748446 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.028081 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.97331913] Tmp Energy: -0.028081417748748397 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.028081 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.97331915] Tmp Energy: -0.02808141774874838 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9733191495761275, 3.8843278714173475] Optimization terminated successfully. Current function value: -0.028081 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.97329903 4.85547551] Tmp Energy: -0.028081417807924846 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9733191495761275, 4.127098363380932] Optimization terminated successfully. Current function value: -0.028081 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [2.97329904 4.85547543] Tmp Energy: -0.02808141780792485 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9733191495761275, 4.3698688553445155] Optimization terminated successfully. Current function value: -0.028081 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.97329905 4.85547545] Tmp Energy: -0.028081417807924888 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9733191495761275, 4.612639347308099] Optimization terminated successfully. Current function value: -0.028081 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.97329905 4.85547549] Tmp Energy: -0.02808141780792488 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9733191495761275, 4.855409839271684] Optimization terminated successfully. Current function value: -0.028081 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [2.97329904 4.85547553] Tmp Energy: -0.02808141780792482 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9733191495761275, 5.098180331235269] Optimization terminated successfully. Current function value: -0.028081 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [2.97329906 4.85547549] Tmp Energy: -0.028081417807924832 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9733191495761275, 5.3409508231988525] Optimization terminated successfully. Current function value: -0.028081 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [2.97329902 4.85547549] Tmp Energy: -0.028081417807924804 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9733191495761275, 5.583721315162436] Optimization terminated successfully. Current function value: -0.028081 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [2.97329908 4.85547543] Tmp Energy: -0.028081417807924874 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9733191495761275, 5.826491807126021] Optimization terminated successfully. Current function value: -0.028081 Iterations: 81 Function evaluations: 166 Tmp Lattice Constants: [2.97329904 4.8554755 ] Tmp Energy: -0.028081417807924867 -------- Lattice Constants: [2.97329905 4.85547545] Energy: -0.028081417807924888 Lattice Constants: 2.9732990541725783 4.855475448077486 [ { "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" [ "Ne" "Ne" ] } "a" { "source-value" 2.9732990541725783 "source-unit" "angstrom" } "c" { "source-value" 4.855475448077486 "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" 0.028081417807924888 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ne" "Ne" ] } "a" { "source-value" 2.9732990541725783 "source-unit" "angstrom" } "c" { "source-value" 4.855475448077486 "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" } } ]