Element = Lattice = Model = Element: Na Lattice: hcp Model: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 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: -1.111660 Iterations: 40 Function evaluations: 84 Tmp Lattice Constants: [3.88657769] Tmp Energy: -1.1116602208167798 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.111660 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.88657766] Tmp Energy: -1.1116602208167792 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.111660 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.88657768] Tmp Energy: -1.1116602208167807 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.111660 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.88657762] Tmp Energy: -1.1116602208167772 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.111660 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.8865776] Tmp Energy: -1.1116602208167787 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.886577680706978, 5.0774038204916145] Optimization terminated successfully. Current function value: -1.111672 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.88924837 6.33763331] Tmp Energy: -1.1116723118794571 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.886577680706978, 5.394741559272339] Optimization terminated successfully. Current function value: -1.111672 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [3.88924838 6.33763334] Tmp Energy: -1.111672311879457 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.886577680706978, 5.712079298053066] Optimization terminated successfully. Current function value: -1.111672 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [3.88924834 6.33763332] Tmp Energy: -1.1116723118794567 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.886577680706978, 6.029417036833791] Optimization terminated successfully. Current function value: -1.111672 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [3.88924836 6.33763332] Tmp Energy: -1.1116723118794571 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.886577680706978, 6.346754775614517] Optimization terminated successfully. Current function value: -1.111672 Iterations: 64 Function evaluations: 137 Tmp Lattice Constants: [3.88924836 6.33763331] Tmp Energy: -1.111672311879457 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.886577680706978, 6.664092514395244] Optimization terminated successfully. Current function value: -1.111672 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [3.88924837 6.33763329] Tmp Energy: -1.1116723118794567 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.886577680706978, 6.9814302531759695] Optimization terminated successfully. Current function value: -1.111672 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [3.88924837 6.33763332] Tmp Energy: -1.111672311879457 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.886577680706978, 7.298767991956694] Optimization terminated successfully. Current function value: -1.111672 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [3.88924836 6.33763332] Tmp Energy: -1.111672311879457 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.886577680706978, 7.61610573073742] Optimization terminated successfully. Current function value: -1.111672 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [3.88924837 6.3376333 ] Tmp Energy: -1.1116723118794567 -------- Lattice Constants: [3.88924837 6.33763331] Energy: -1.1116723118794571 Lattice Constants: 3.8892483661885833 6.337633314552797 [ { "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" [ "Na" "Na" ] } "a" { "source-value" 3.8892483661885833 "source-unit" "angstrom" } "c" { "source-value" 6.337633314552797 "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" 1.1116723118794571 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Na" "Na" ] } "a" { "source-value" 3.8892483661885833 "source-unit" "angstrom" } "c" { "source-value" 6.337633314552797 "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" } } ]