Element = Lattice = Model = Element: Ar Lattice: hcp Model: Pair_Lennard_Jones_Shifted_Bernardes_MedCutoff_Ar__MO_126566794224_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: -0.080213 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.76889396] Tmp Energy: -0.0802129796971 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.080213 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.76889395] Tmp Energy: -0.0802129796971 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.080213 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [3.76889393] Tmp Energy: -0.0802129796971 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.080213 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.7688939] Tmp Energy: -0.0802129796971 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.080213 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.76889393] Tmp Energy: -0.0802129796971 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7688939310610294, 4.92366241374494] Optimization terminated successfully. Current function value: -0.081495 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [3.69346635 6.35266022] Tmp Energy: -0.0814947705864 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7688939310610294, 5.231391314603998] Optimization terminated successfully. Current function value: -0.081495 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [3.69346636 6.35266024] Tmp Energy: -0.0814947705864 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7688939310610294, 5.539120215463058] Optimization terminated successfully. Current function value: -0.081495 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [3.69346637 6.35266018] Tmp Energy: -0.0814947705864 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7688939310610294, 5.846849116322115] Optimization terminated successfully. Current function value: -0.081495 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [3.69346635 6.35266016] Tmp Energy: -0.0814947705864 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7688939310610294, 6.154578017181175] Optimization terminated successfully. Current function value: -0.081495 Iterations: 63 Function evaluations: 142 Tmp Lattice Constants: [3.69346634 6.35266021] Tmp Energy: -0.0814947705864 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7688939310610294, 6.462306918040234] Optimization terminated successfully. Current function value: -0.081495 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [3.69346634 6.35266017] Tmp Energy: -0.0814947705864 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7688939310610294, 6.770035818899292] Optimization terminated successfully. Current function value: -0.081495 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [3.69346639 6.35266013] Tmp Energy: -0.0814947705864 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7688939310610294, 7.07776471975835] Optimization terminated successfully. Current function value: -0.081495 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [3.69346636 6.3526601 ] Tmp Energy: -0.0814947705864 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7688939310610294, 7.385493620617409] Optimization terminated successfully. Current function value: -0.081495 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.69346635 6.35266014] Tmp Energy: -0.0814947705864 -------- Lattice Constants: [3.69346634 6.35266017] Energy: -0.0814947705864 Lattice Constants: 3.69346634369 6.35266016556 [ { "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" 3.693466343691577 "source-unit" "angstrom" } "c" { "source-value" 6.352660165555752 "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" 0.08149477058635943 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.693466343691577 "source-unit" "angstrom" } "c" { "source-value" 6.352660165555752 "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" } } ]