Element = Lattice = Model = Element: Cu Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -17.025791 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.56758097] Tmp Energy: -17.02579142614006 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -17.025791 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56758096] Tmp Energy: -17.025791426140085 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -17.025791 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.56758097] Tmp Energy: -17.025791426140152 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -17.025791 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.56758095] Tmp Energy: -17.025791426139985 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -17.025791 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56758097] Tmp Energy: -17.02579142614007 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5675809671520256, 3.354273729495573] Optimization terminated successfully. Current function value: -17.025791 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.56756389 4.19289792] Tmp Energy: -17.025791455469825 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5675809671520256, 3.563915837589046] Optimization terminated successfully. Current function value: -17.025791 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.56756391 4.1928979 ] Tmp Energy: -17.02579145546984 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5675809671520256, 3.7735579456825197] Optimization terminated successfully. Current function value: -17.025791 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [2.56756391 4.19289784] Tmp Energy: -17.025791455469832 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5675809671520256, 3.9832000537759926] Optimization terminated successfully. Current function value: -17.025791 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.56756389 4.1928979 ] Tmp Energy: -17.025791455469854 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5675809671520256, 4.192842161869466] Optimization terminated successfully. Current function value: -17.025791 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.56756392 4.19289791] Tmp Energy: -17.025791455469818 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5675809671520256, 4.402484269962939] Optimization terminated successfully. Current function value: -17.025791 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.56756391 4.19289789] Tmp Energy: -17.025791455469808 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5675809671520256, 4.612126378056413] Optimization terminated successfully. Current function value: -17.025791 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.56756393 4.19289792] Tmp Energy: -17.02579145546983 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5675809671520256, 4.821768486149885] Optimization terminated successfully. Current function value: -17.025791 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.5675639 4.19289787] Tmp Energy: -17.0257914554698 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5675809671520256, 5.031410594243359] Optimization terminated successfully. Current function value: -17.025791 Iterations: 77 Function evaluations: 165 Tmp Lattice Constants: [2.56756392 4.19289807] Tmp Energy: -17.025791455469736 -------- Lattice Constants: [2.56756389 4.1928979 ] Energy: -17.025791455469854 Lattice Constants: 2.5675638852073046 4.192897901703557 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.5675638852073046 "source-unit" "angstrom" } "c" { "source-value" 4.192897901703557 "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" 17.025791455469854 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5675638852073046 "source-unit" "angstrom" } "c" { "source-value" 4.192897901703557 "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" } } ]