Element = Lattice = Model = Element: V 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: -21.245857 Iterations: 36 Function evaluations: 74 Tmp Lattice Constants: [3.02167982] Tmp Energy: -21.2458566393 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -21.245857 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.02167984] Tmp Energy: -21.2458566393 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -21.245857 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.02167982] Tmp Energy: -21.2458566393 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -21.245857 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.02167982] Tmp Energy: -21.2458566393 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -21.245857 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [3.02167981] Tmp Energy: -21.2458566393 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.021679823845625, 3.947505991725194] Optimization terminated successfully. Current function value: -21.585882 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.9614539 5.09361901] Tmp Energy: -21.5858824928 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.021679823845625, 4.194225116208019] Optimization terminated successfully. Current function value: -21.585882 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [2.96145393 5.09361897] Tmp Energy: -21.5858824928 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.021679823845625, 4.440944240690843] Optimization terminated successfully. Current function value: -21.585882 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.96145389 5.09361898] Tmp Energy: -21.5858824928 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.021679823845625, 4.687663365173668] Optimization terminated successfully. Current function value: -21.585882 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.96145396 5.09361898] Tmp Energy: -21.5858824928 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.021679823845625, 4.9343824896564925] Optimization terminated successfully. Current function value: -21.585882 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [2.9614539 5.09361894] Tmp Energy: -21.5858824928 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.021679823845625, 5.181101614139317] Optimization terminated successfully. Current function value: -21.585882 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.96145392 5.09361899] Tmp Energy: -21.5858824928 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.021679823845625, 5.427820738622142] Optimization terminated successfully. Current function value: -21.585882 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.9614539 5.09361894] Tmp Energy: -21.5858824928 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.021679823845625, 5.674539863104966] Optimization terminated successfully. Current function value: -21.585882 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.96145389 5.09361898] Tmp Energy: -21.5858824928 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.021679823845625, 5.921258987587791] Optimization terminated successfully. Current function value: -21.585882 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.96145392 5.09361899] Tmp Energy: -21.5858824928 -------- Lattice Constants: [2.96145392 5.09361899] Energy: -21.5858824928 Lattice Constants: 2.96145391633 5.09361898904 [ { "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" [ "V" "V" ] } "a" { "source-value" 2.961453916327404 "source-unit" "angstrom" } "c" { "source-value" 5.093618989043145 "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" 21.58588249276785 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "V" "V" ] } "a" { "source-value" 2.961453916327404 "source-unit" "angstrom" } "c" { "source-value" 5.093618989043145 "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" } } ]