Element = Lattice = Model = Element: Tc 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: -28.158768 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.85935227] Tmp Energy: -28.158768244391783 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -28.158768 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.85935229] Tmp Energy: -28.15876824439172 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -28.158768 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.85935228] Tmp Energy: -28.158768244391712 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -28.158768 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.85935228] Tmp Energy: -28.158768244391666 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -28.158768 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.85935227] Tmp Energy: -28.15876824439172 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8593522712588344, 3.735442165041226] Optimization terminated successfully. Current function value: -28.158768 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.85933325 4.66936482] Tmp Energy: -28.158768292899857 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8593522712588344, 3.9689073003563022] Optimization terminated successfully. Current function value: -28.158768 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.85933327 4.66936483] Tmp Energy: -28.158768292899815 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8593522712588344, 4.2023724356713785] Optimization terminated successfully. Current function value: -28.158768 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.85933328 4.66936481] Tmp Energy: -28.158768292899865 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8593522712588344, 4.435837570986455] Optimization terminated successfully. Current function value: -28.158768 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.8593333 4.66936481] Tmp Energy: -28.158768292899744 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8593522712588344, 4.669302706301532] Optimization terminated successfully. Current function value: -28.158768 Iterations: 63 Function evaluations: 136 Tmp Lattice Constants: [2.85933327 4.66936483] Tmp Energy: -28.158768292899854 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8593522712588344, 4.902767841616609] Optimization terminated successfully. Current function value: -28.158768 Iterations: 78 Function evaluations: 155 Tmp Lattice Constants: [2.85933325 4.66936475] Tmp Energy: -28.158768292899747 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8593522712588344, 5.1362329769316855] Optimization terminated successfully. Current function value: -28.158768 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.85933326 4.66936481] Tmp Energy: -28.158768292899875 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8593522712588344, 5.369698112246762] Optimization terminated successfully. Current function value: -28.158768 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.85933327 4.66936487] Tmp Energy: -28.158768292899783 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8593522712588344, 5.603163247561838] Optimization terminated successfully. Current function value: -28.158768 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.85933327 4.66936477] Tmp Energy: -28.15876829289984 -------- Lattice Constants: [2.85933326 4.66936481] Energy: -28.158768292899875 Lattice Constants: 2.859333260022642 4.669364811134194 [ { "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" [ "Tc" "Tc" ] } "a" { "source-value" 2.859333260022642 "source-unit" "angstrom" } "c" { "source-value" 4.669364811134194 "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" 28.158768292899875 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Tc" "Tc" ] } "a" { "source-value" 2.859333260022642 "source-unit" "angstrom" } "c" { "source-value" 4.669364811134194 "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" } } ]