Element = Lattice = Model = Element: Cr 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: -11.862138 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.74518806] Tmp Energy: -11.8621380909 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -11.862138 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.74518805] Tmp Energy: -11.8621380909 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -11.862138 Iterations: 33 Function evaluations: 68 Tmp Lattice Constants: [2.74518804] Tmp Energy: -11.8621380909 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -11.862138 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.74518806] Tmp Energy: -11.8621380909 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -11.862138 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.74518806] Tmp Energy: -11.8621380909 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7451880643144237, 3.5862986696261276] Optimization terminated successfully. Current function value: -12.051984 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [2.69047298 4.62753925] Tmp Energy: -12.0519837693 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7451880643144237, 3.8104423364777604] Optimization terminated successfully. Current function value: -12.051984 Iterations: 87 Function evaluations: 173 Tmp Lattice Constants: [2.69047297 4.62753924] Tmp Energy: -12.0519837693 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7451880643144237, 4.034586003329394] Optimization terminated successfully. Current function value: -12.051984 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.69047298 4.62753922] Tmp Energy: -12.0519837693 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7451880643144237, 4.258729670181026] Optimization terminated successfully. Current function value: -12.051984 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.69047297 4.62753924] Tmp Energy: -12.0519837693 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7451880643144237, 4.482873337032659] Optimization terminated successfully. Current function value: -12.051984 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.69047299 4.62753921] Tmp Energy: -12.0519837693 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7451880643144237, 4.7070170038842924] Optimization terminated successfully. Current function value: -12.051984 Iterations: 65 Function evaluations: 146 Tmp Lattice Constants: [2.69047297 4.6275393 ] Tmp Energy: -12.0519837693 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7451880643144237, 4.931160670735926] Optimization terminated successfully. Current function value: -12.051984 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.69047298 4.62753922] Tmp Energy: -12.0519837693 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7451880643144237, 5.155304337587558] Optimization terminated successfully. Current function value: -12.051984 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.69047297 4.62753925] Tmp Energy: -12.0519837693 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7451880643144237, 5.379448004439191] Optimization terminated successfully. Current function value: -12.051984 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.69047297 4.62753924] Tmp Energy: -12.0519837693 -------- Lattice Constants: [2.69047298 4.62753922] Energy: -12.0519837693 Lattice Constants: 2.69047298427 4.6275392203 [ { "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" [ "Cr" "Cr" ] } "a" { "source-value" 2.6904729842715884 "source-unit" "angstrom" } "c" { "source-value" 4.627539220302934 "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" 12.051983769307522 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cr" "Cr" ] } "a" { "source-value" 2.6904729842715884 "source-unit" "angstrom" } "c" { "source-value" 4.627539220302934 "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" } } ]