Element = Lattice = Model = Element: Ce 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: -19.837877 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.02891016] Tmp Energy: -19.8378774578 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -19.837877 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.02891014] Tmp Energy: -19.8378774578 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -19.837877 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.02891012] Tmp Energy: -19.8378774578 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -19.837877 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [4.02891012] Tmp Energy: -19.8378774578 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -19.837877 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [4.02891012] Tmp Energy: -19.8378774578 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.0289101229049304, 5.263346144347168] Optimization terminated successfully. Current function value: -20.155369 Iterations: 79 Function evaluations: 167 Tmp Lattice Constants: [3.94860886 6.79149816] Tmp Energy: -20.1553694907 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.0289101229049304, 5.592305278368866] Optimization terminated successfully. Current function value: -20.155369 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [3.94860883 6.79149818] Tmp Energy: -20.1553694907 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.0289101229049304, 5.921264412390564] Optimization terminated successfully. Current function value: -20.155369 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [3.94860885 6.79149819] Tmp Energy: -20.1553694907 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.0289101229049304, 6.250223546412262] Optimization terminated successfully. Current function value: -20.155369 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [3.94860886 6.79149817] Tmp Energy: -20.1553694907 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.0289101229049304, 6.57918268043396] Optimization terminated successfully. Current function value: -20.155369 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [3.94860884 6.7914982 ] Tmp Energy: -20.1553694907 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.0289101229049304, 6.908141814455658] Optimization terminated successfully. Current function value: -20.155369 Iterations: 65 Function evaluations: 146 Tmp Lattice Constants: [3.94860885 6.79149822] Tmp Energy: -20.1553694907 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.0289101229049304, 7.237100948477357] Optimization terminated successfully. Current function value: -20.155369 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [3.94860882 6.79149816] Tmp Energy: -20.1553694907 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.0289101229049304, 7.566060082499053] Optimization terminated successfully. Current function value: -20.155369 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.94860887 6.79149821] Tmp Energy: -20.1553694907 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.0289101229049304, 7.895019216520752] Optimization terminated successfully. Current function value: -20.155369 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [3.94860888 6.79149814] Tmp Energy: -20.1553694907 -------- Lattice Constants: [3.94860884 6.7914982 ] Energy: -20.1553694907 Lattice Constants: 3.94860883619 6.79149819714 [ { "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" [ "Ce" "Ce" ] } "a" { "source-value" 3.948608836186839 "source-unit" "angstrom" } "c" { "source-value" 6.791498197139183 "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" 20.15536949069492 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ce" "Ce" ] } "a" { "source-value" 3.948608836186839 "source-unit" "angstrom" } "c" { "source-value" 6.791498197139183 "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" } } ]