Element = Lattice = Model = Element: Ar Lattice: hcp Model: Pair_Lennard_Jones_Shifted_Bernardes_HighCutoff_Ar__MO_242741380554_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: -0.082195 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.76503971] Tmp Energy: -0.0821947070157 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.082195 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.76503975] Tmp Energy: -0.0821947070157 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.082195 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.76503966] Tmp Energy: -0.0821947070157 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.082195 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.76503971] Tmp Energy: -0.0821947070157 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.082195 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [3.76503975] Tmp Energy: -0.0821947070157 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.765039661899209, 4.918627217596778] Optimization terminated successfully. Current function value: -0.083494 Iterations: 82 Function evaluations: 168 Tmp Lattice Constants: [3.69004519 6.34652605] Tmp Energy: -0.0834939368146 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.765039661899209, 5.226041418696576] Optimization terminated successfully. Current function value: -0.083494 Iterations: 82 Function evaluations: 166 Tmp Lattice Constants: [3.69004524 6.34652615] Tmp Energy: -0.0834939368146 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.765039661899209, 5.533455619796374] Optimization terminated successfully. Current function value: -0.083494 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [3.69004521 6.34652601] Tmp Energy: -0.0834939368146 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.765039661899209, 5.840869820896173] Optimization terminated successfully. Current function value: -0.083494 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.69004523 6.34652608] Tmp Energy: -0.0834939368146 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.765039661899209, 6.148284021995972] Optimization terminated successfully. Current function value: -0.083494 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [3.69004526 6.34652611] Tmp Energy: -0.0834939368146 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.765039661899209, 6.45569822309577] Optimization terminated successfully. Current function value: -0.083494 Iterations: 64 Function evaluations: 139 Tmp Lattice Constants: [3.69004522 6.34652612] Tmp Energy: -0.0834939368146 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.765039661899209, 6.763112424195569] Optimization terminated successfully. Current function value: -0.083494 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [3.69004522 6.34652608] Tmp Energy: -0.0834939368146 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.765039661899209, 7.070526625295367] Optimization terminated successfully. Current function value: -0.083494 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [3.69004523 6.34652605] Tmp Energy: -0.0834939368146 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.765039661899209, 7.377940826395165] Optimization terminated successfully. Current function value: -0.083494 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [3.69004525 6.34652605] Tmp Energy: -0.0834939368146 -------- Lattice Constants: [3.69004519 6.34652605] Energy: -0.0834939368146 Lattice Constants: 3.6900451925 6.34652604664 [ { "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" 3.690045192496141 "source-unit" "angstrom" } "c" { "source-value" 6.346526046638939 "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" 0.08349393681455441 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.690045192496141 "source-unit" "angstrom" } "c" { "source-value" 6.346526046638939 "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" } } ]