Element = Lattice = Model = Element: Ar Lattice: hcp Model: Pair_Morse_Sigmoid_Jelinek_Ar__MO_071460865933_000 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: -0.000053 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [ 3.75738673] Tmp Energy: -5.34664610502e-05 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.000053 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [ 3.75738676] Tmp Energy: -5.34664610502e-05 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.000053 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [ 3.75738676] Tmp Energy: -5.34664610502e-05 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.000053 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 3.75738675] Tmp Energy: -5.34664610502e-05 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.000053 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [ 3.75738673] Tmp Energy: -5.34664610502e-05 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7573867565952241, 4.9086295039729899] Optimization terminated successfully. Current function value: -0.000054 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [ 3.69837703 6.30988854] Tmp Energy: -5.39659463942e-05 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7573867565952241, 5.2154188479713017] Optimization terminated successfully. Current function value: -0.000054 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [ 3.69837702 6.30988851] Tmp Energy: -5.39659463942e-05 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7573867565952241, 5.5222081919696135] Optimization terminated successfully. Current function value: -0.000054 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [ 3.69837702 6.30988854] Tmp Energy: -5.39659463942e-05 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7573867565952241, 5.8289975359679254] Optimization terminated successfully. Current function value: -0.000054 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [ 3.69837702 6.30988855] Tmp Energy: -5.39659463942e-05 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7573867565952241, 6.1357868799662372] Optimization terminated successfully. Current function value: -0.000054 Iterations: 64 Function evaluations: 139 Tmp Lattice Constants: [ 3.69837701 6.30988855] Tmp Energy: -5.39659463942e-05 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7573867565952241, 6.442576223964549] Optimization terminated successfully. Current function value: -0.000054 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [ 3.69837703 6.30988857] Tmp Energy: -5.39659463942e-05 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7573867565952241, 6.7493655679628617] Optimization terminated successfully. Current function value: -0.000054 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [ 3.69837701 6.30988855] Tmp Energy: -5.39659463942e-05 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7573867565952241, 7.0561549119611726] Optimization terminated successfully. Current function value: -0.000054 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [ 3.69837701 6.30988852] Tmp Energy: -5.39659463942e-05 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7573867565952241, 7.3629442559594844] Optimization terminated successfully. Current function value: -0.000054 Iterations: 80 Function evaluations: 166 Tmp Lattice Constants: [ 3.69837702 6.30988853] Tmp Energy: -5.39659463942e-05 -------- Lattice Constants: [ 3.69837702 6.30988851] Energy: -5.39659463942e-05 Lattice Constants: 3.69837701942 6.30988851403 [ { "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" 3.6983770194238672 "source-unit" "angstrom" } "c" { "source-value" 6.3098885140283372 "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" 5.3965946394198736e-05 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.6983770194238672 "source-unit" "angstrom" } "c" { "source-value" 6.3098885140283372 "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" } } ]