Element = Lattice = Model = Element: Ce 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: -21.401255 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [3.9680876] Tmp Energy: -21.401254717561102 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -21.401255 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.96808766] Tmp Energy: -21.40125471756111 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -21.401255 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.96808761] Tmp Energy: -21.401254717561073 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -21.401255 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.96808762] Tmp Energy: -21.40125471756104 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -21.401255 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.96808762] Tmp Energy: -21.401254717561127 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.968087624385956, 5.18388796501241] Optimization terminated successfully. Current function value: -21.401255 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [3.96806122 6.47994614] Tmp Energy: -21.401254754428304 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.968087624385956, 5.507880962825684] Optimization terminated successfully. Current function value: -21.401255 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [3.9680612 6.47994606] Tmp Energy: -21.401254754428255 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.968087624385956, 5.83187396063896] Optimization terminated successfully. Current function value: -21.401255 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [3.9680613 6.47994607] Tmp Energy: -21.401254754428205 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.968087624385956, 6.155866958452235] Optimization terminated successfully. Current function value: -21.401255 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [3.96806122 6.47994613] Tmp Energy: -21.401254754428326 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.968087624385956, 6.4798599562655115] Optimization terminated successfully. Current function value: -21.401255 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [3.96806124 6.47994605] Tmp Energy: -21.401254754428304 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.968087624385956, 6.8038529540787875] Optimization terminated successfully. Current function value: -21.401255 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [3.96806124 6.4799461 ] Tmp Energy: -21.40125475442837 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.968087624385956, 7.127845951892064] Optimization terminated successfully. Current function value: -21.401255 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [3.96806125 6.47994614] Tmp Energy: -21.401254754428344 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.968087624385956, 7.451838949705338] Optimization terminated successfully. Current function value: -21.401255 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [3.96806127 6.47994608] Tmp Energy: -21.40125475442836 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.968087624385956, 7.775831947518613] Optimization terminated successfully. Current function value: -21.401255 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [3.96806126 6.47994609] Tmp Energy: -21.401254754428358 -------- Lattice Constants: [3.96806124 6.4799461 ] Energy: -21.40125475442837 Lattice Constants: 3.9680612389617322 6.479946099157495 [ { "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" 3.9680612389617322 "source-unit" "angstrom" } "c" { "source-value" 6.479946099157495 "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" 21.40125475442837 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ce" "Ce" ] } "a" { "source-value" 3.9680612389617322 "source-unit" "angstrom" } "c" { "source-value" 6.479946099157495 "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" } } ]