Element = Lattice = Model = Element: Mo Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Mo__MO_228581001644_001 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: -6.235322 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [ 2.82753048] Tmp Energy: -6.23532232869 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.235322 Iterations: 35 Function evaluations: 72 Tmp Lattice Constants: [ 2.82753048] Tmp Energy: -6.23532232869 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.235322 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.82753049] Tmp Energy: -6.23532232869 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.235322 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [ 2.82753048] Tmp Energy: -6.23532232869 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.235322 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.82753047] Tmp Energy: -6.23532232869 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8275304883718491, 3.6938703619592292] Optimization terminated successfully. Current function value: -6.261483 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [ 2.79138897 4.7293013 ] Tmp Energy: -6.26148334981 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8275304883718491, 3.9247372595816805] Optimization terminated successfully. Current function value: -6.261483 Iterations: 88 Function evaluations: 180 Tmp Lattice Constants: [ 2.79138897 4.72930129] Tmp Energy: -6.26148334981 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8275304883718491, 4.1556041572041327] Optimization terminated successfully. Current function value: -6.261483 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [ 2.79138897 4.72930131] Tmp Energy: -6.26148334981 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8275304883718491, 4.3864710548265844] Optimization terminated successfully. Current function value: -6.261483 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [ 2.79138898 4.72930129] Tmp Energy: -6.26148334981 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8275304883718491, 4.6173379524490361] Optimization terminated successfully. Current function value: -6.261483 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [ 2.79138898 4.72930134] Tmp Energy: -6.26148334981 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8275304883718491, 4.8482048500714878] Optimization terminated successfully. Current function value: -6.261483 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [ 2.79138897 4.72930132] Tmp Energy: -6.26148334981 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8275304883718491, 5.0790717476939404] Optimization terminated successfully. Current function value: -6.261483 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [ 2.791389 4.72930131] Tmp Energy: -6.26148334981 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8275304883718491, 5.3099386453163913] Optimization terminated successfully. Current function value: -6.261483 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [ 2.79138897 4.72930136] Tmp Energy: -6.26148334981 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8275304883718491, 5.540805542938843] Optimization terminated successfully. Current function value: -6.261483 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 2.79138896 4.7293013 ] Tmp Energy: -6.26148334981 -------- Lattice Constants: [ 2.79138897 4.72930129] Energy: -6.26148334981 Lattice Constants: 2.79138897001 4.72930128515 [ { "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" [ "Mo" "Mo" ] } "a" { "source-value" 2.7913889700092316 "source-unit" "angstrom" } "c" { "source-value" 4.7293012851482299 "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" 6.2614833498113702 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.7913889700092316 "source-unit" "angstrom" } "c" { "source-value" 4.7293012851482299 "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" } } ]