Element = Lattice = Model = Element: Li 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: -8.102323 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.52794057] Tmp Energy: -8.10232308043 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.102323 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.52794056] Tmp Energy: -8.10232308043 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.102323 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.52794056] Tmp Energy: -8.10232308043 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.102323 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.52794058] Tmp Energy: -8.10232308043 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.102323 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.52794056] Tmp Energy: -8.10232308043 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5279405621113256, 3.3024877212038586] Optimization terminated successfully. Current function value: -8.231995 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [2.47755549 4.26132708] Tmp Energy: -8.23199539102 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5279405621113256, 3.5088932037790994] Optimization terminated successfully. Current function value: -8.231995 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [2.4775555 4.26132702] Tmp Energy: -8.23199539102 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5279405621113256, 3.7152986863543407] Optimization terminated successfully. Current function value: -8.231995 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [2.4775555 4.26132707] Tmp Energy: -8.23199539102 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5279405621113256, 3.9217041689295815] Optimization terminated successfully. Current function value: -8.231995 Iterations: 63 Function evaluations: 138 Tmp Lattice Constants: [2.47755553 4.2613271 ] Tmp Energy: -8.23199539102 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5279405621113256, 4.128109651504823] Optimization terminated successfully. Current function value: -8.231995 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.47755551 4.26132705] Tmp Energy: -8.23199539102 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5279405621113256, 4.334515134080064] Optimization terminated successfully. Current function value: -8.231995 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.4775555 4.26132707] Tmp Energy: -8.23199539102 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5279405621113256, 4.540920616655305] Optimization terminated successfully. Current function value: -8.231995 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.47755552 4.26132704] Tmp Energy: -8.23199539102 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5279405621113256, 4.747326099230546] Optimization terminated successfully. Current function value: -8.231995 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.47755551 4.26132708] Tmp Energy: -8.23199539102 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5279405621113256, 4.953731581805787] Optimization terminated successfully. Current function value: -8.231995 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.4775555 4.26132706] Tmp Energy: -8.23199539102 -------- Lattice Constants: [2.47755549 4.26132708] Energy: -8.23199539102 Lattice Constants: 2.47755549487 4.26132708332 [ { "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" [ "Li" "Li" ] } "a" { "source-value" 2.47755549487099 "source-unit" "angstrom" } "c" { "source-value" 4.261327083324893 "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" 8.23199539102176 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Li" "Li" ] } "a" { "source-value" 2.47755549487099 "source-unit" "angstrom" } "c" { "source-value" 4.261327083324893 "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" } } ]