Element = Lattice = Model = Element: Ca 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: -1.104829 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.42344127] Tmp Energy: -1.1048286700089478 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.104829 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.42344127] Tmp Energy: -1.1048286700089476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.104829 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.42344133] Tmp Energy: -1.1048286700089411 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.104829 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.42344127] Tmp Energy: -1.1048286700089478 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.104829 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.42344127] Tmp Energy: -1.1048286700089474 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.423441267013553, 4.472364943237518] Optimization terminated successfully. Current function value: -1.104829 Iterations: 80 Function evaluations: 164 Tmp Lattice Constants: [3.42341856 5.59053059] Tmp Energy: -1.104828671912198 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.423441267013553, 4.751887752189862] Optimization terminated successfully. Current function value: -1.104829 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.42341853 5.59053054] Tmp Energy: -1.1048286719121994 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.423441267013553, 5.0314105611422075] Optimization terminated successfully. Current function value: -1.104829 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [3.42341852 5.5905306 ] Tmp Energy: -1.1048286719121971 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.423441267013553, 5.310933370094552] Optimization terminated successfully. Current function value: -1.104829 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [3.4234185 5.59053058] Tmp Energy: -1.1048286719121974 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.423441267013553, 5.590456179046897] Optimization terminated successfully. Current function value: -1.104829 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [3.42341853 5.59053053] Tmp Energy: -1.1048286719122007 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.423441267013553, 5.869978987999242] Optimization terminated successfully. Current function value: -1.104829 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [3.42341854 5.59053056] Tmp Energy: -1.1048286719121985 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.423441267013553, 6.149501796951587] Optimization terminated successfully. Current function value: -1.104829 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.42341855 5.59053063] Tmp Energy: -1.1048286719121962 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.423441267013553, 6.429024605903931] Optimization terminated successfully. Current function value: -1.104829 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [3.42341853 5.59053055] Tmp Energy: -1.1048286719122016 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.423441267013553, 6.708547414856276] Optimization terminated successfully. Current function value: -1.104829 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.42341853 5.59053061] Tmp Energy: -1.1048286719121971 -------- Lattice Constants: [3.42341853 5.59053055] Energy: -1.1048286719122016 Lattice Constants: 3.4234185267406136 5.590530545053712 [ { "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" [ "Ca" "Ca" ] } "a" { "source-value" 3.4234185267406136 "source-unit" "angstrom" } "c" { "source-value" 5.590530545053712 "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" 1.1048286719122016 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ca" "Ca" ] } "a" { "source-value" 3.4234185267406136 "source-unit" "angstrom" } "c" { "source-value" 5.590530545053712 "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" } } ]