Element = Lattice = Model = Element: Ar 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: -0.085486 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.70067328] Tmp Energy: -0.08548570761584112 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.085486 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.70067327] Tmp Energy: -0.0854857076158413 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.085486 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.70067328] Tmp Energy: -0.08548570761584112 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.085486 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.70067326] Tmp Energy: -0.08548570761584123 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.085486 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.70067329] Tmp Energy: -0.08548570761584118 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7006732704117895, 4.834539315874964] Optimization terminated successfully. Current function value: -0.085486 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [3.70182582 6.03941472] Tmp Energy: -0.08548606413789034 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7006732704117895, 5.136698023117149] Optimization terminated successfully. Current function value: -0.085486 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [3.70182583 6.03941479] Tmp Energy: -0.08548606413789042 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7006732704117895, 5.438856730359334] Optimization terminated successfully. Current function value: -0.085486 Iterations: 72 Function evaluations: 147 Tmp Lattice Constants: [3.70182583 6.03941475] Tmp Energy: -0.08548606413789037 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7006732704117895, 5.7410154376015194] Optimization terminated successfully. Current function value: -0.085486 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [3.70182581 6.03941482] Tmp Energy: -0.08548606413789044 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7006732704117895, 6.043174144843705] Optimization terminated successfully. Current function value: -0.085486 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [3.70182582 6.03941484] Tmp Energy: -0.0854860641378904 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7006732704117895, 6.34533285208589] Optimization terminated successfully. Current function value: -0.085486 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [3.70182581 6.03941479] Tmp Energy: -0.08548606413789048 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7006732704117895, 6.647491559328076] Optimization terminated successfully. Current function value: -0.085486 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.70182582 6.03941478] Tmp Energy: -0.08548606413789048 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7006732704117895, 6.94965026657026] Optimization terminated successfully. Current function value: -0.085486 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.70182584 6.03941475] Tmp Energy: -0.08548606413789035 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7006732704117895, 7.251808973812445] Optimization terminated successfully. Current function value: -0.085486 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [3.70182581 6.03941478] Tmp Energy: -0.08548606413789046 -------- Lattice Constants: [3.70182581 6.03941479] Energy: -0.08548606413789048 Lattice Constants: 3.70182580802446 6.039414791633201 [ { "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" 3.70182580802446 "source-unit" "angstrom" } "c" { "source-value" 6.039414791633201 "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" 0.08548606413789048 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.70182580802446 "source-unit" "angstrom" } "c" { "source-value" 6.039414791633201 "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" } } ]