Element = Lattice = Model = Element: Ar Lattice: hcp Model: LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_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: -0.088608 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.70822111] Tmp Energy: -0.08860829838753219 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.088608 Iterations: 40 Function evaluations: 89 Tmp Lattice Constants: [3.70822107] Tmp Energy: -0.08860829838753131 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.088608 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.70822114] Tmp Energy: -0.08860829838753136 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.088608 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.70822107] Tmp Energy: -0.08860829838753123 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.088608 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [3.70822108] Tmp Energy: -0.08860829838753115 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7082211107015652, 4.8443997731389485] Optimization terminated successfully. Current function value: -0.088608 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [3.7084063 6.05489511] Tmp Energy: -0.08860830690090707 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7082211107015652, 5.147174758960132] Optimization terminated successfully. Current function value: -0.088608 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [3.7084063 6.0548951] Tmp Energy: -0.08860830690090706 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7082211107015652, 5.449949744781317] Optimization terminated successfully. Current function value: -0.088608 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.70840629 6.05489521] Tmp Energy: -0.08860830690090718 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7082211107015652, 5.752724730602501] Optimization terminated successfully. Current function value: -0.088608 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [3.70840628 6.05489498] Tmp Energy: -0.08860830690090708 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7082211107015652, 6.055499716423685] Optimization terminated successfully. Current function value: -0.088608 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [3.70840633 6.05489505] Tmp Energy: -0.08860830690090718 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7082211107015652, 6.358274702244869] Optimization terminated successfully. Current function value: -0.088608 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [3.70840634 6.05489501] Tmp Energy: -0.08860830690090767 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7082211107015652, 6.661049688066054] Optimization terminated successfully. Current function value: -0.088608 Iterations: 78 Function evaluations: 156 Tmp Lattice Constants: [3.70840625 6.05489518] Tmp Energy: -0.08860830690090675 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7082211107015652, 6.963824673887237] Optimization terminated successfully. Current function value: -0.088608 Iterations: 77 Function evaluations: 165 Tmp Lattice Constants: [3.70840631 6.05489497] Tmp Energy: -0.08860830690090711 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7082211107015652, 7.2665996597084215] Optimization terminated successfully. Current function value: -0.088608 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [3.70840628 6.05489498] Tmp Energy: -0.08860830690090683 -------- Lattice Constants: [3.70840634 6.05489501] Energy: -0.08860830690090767 Lattice Constants: 3.7084063354313836 6.054895009652339 [ { "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" [ "Ar" "Ar" ] } "a" { "source-value" 3.7084063354313836 "source-unit" "angstrom" } "c" { "source-value" 6.054895009652339 "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" 0.08860830690090767 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.7084063354313836 "source-unit" "angstrom" } "c" { "source-value" 6.054895009652339 "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" } } ]