Element = Lattice = Model = Element: Ac Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -17.364546 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.24614653] Tmp Energy: -17.3645463946 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -17.364546 Iterations: 40 Function evaluations: 87 Tmp Lattice Constants: [4.24614655] Tmp Energy: -17.3645463946 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -17.364546 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [4.24614651] Tmp Energy: -17.3645463946 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -17.364546 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.24614656] Tmp Energy: -17.3645463946 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -17.364546 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [4.24614654] Tmp Energy: -17.3645463946 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.246146543323996, 5.547142615587401] Optimization terminated successfully. Current function value: -17.642454 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [4.16151544 7.15769165] Tmp Energy: -17.642454333 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.246146543323996, 5.893839029061613] Optimization terminated successfully. Current function value: -17.642454 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [4.16151544 7.15769177] Tmp Energy: -17.642454333 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.246146543323996, 6.240535442535826] Optimization terminated successfully. Current function value: -17.642454 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [4.16151548 7.15769168] Tmp Energy: -17.642454333 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.246146543323996, 6.587231856010038] Optimization terminated successfully. Current function value: -17.642454 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [4.16151545 7.15769175] Tmp Energy: -17.642454333 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.246146543323996, 6.933928269484251] Optimization terminated successfully. Current function value: -17.642454 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [4.16151544 7.15769163] Tmp Energy: -17.642454333 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.246146543323996, 7.2806246829584635] Optimization terminated successfully. Current function value: -17.642454 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [4.16151547 7.15769174] Tmp Energy: -17.642454333 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.246146543323996, 7.627321096432676] Optimization terminated successfully. Current function value: -17.642454 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [4.16151547 7.15769168] Tmp Energy: -17.642454333 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.246146543323996, 7.974017509906888] Optimization terminated successfully. Current function value: -17.642454 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [4.16151545 7.15769164] Tmp Energy: -17.642454333 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.246146543323996, 8.320713923381101] Optimization terminated successfully. Current function value: -17.642454 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [4.16151545 7.15769156] Tmp Energy: -17.642454333 -------- Lattice Constants: [4.16151545 7.15769164] Energy: -17.642454333 Lattice Constants: 4.16151545064 7.15769164355 [ { "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" [ "Ac" "Ac" ] } "a" { "source-value" 4.161515450644988 "source-unit" "angstrom" } "c" { "source-value" 7.15769164355055 "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" 17.642454333008278 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ac" "Ac" ] } "a" { "source-value" 4.161515450644988 "source-unit" "angstrom" } "c" { "source-value" 7.15769164355055 "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" } } ]