Element = Lattice = Model = Element: Na 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: -6.134931 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.22892708] Tmp Energy: -6.134930602506994 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.134931 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.22892706] Tmp Energy: -6.134930602507007 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.134931 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.22892709] Tmp Energy: -6.134930602506999 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.134931 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [3.22892713] Tmp Energy: -6.134930602506998 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.134931 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [3.22892707] Tmp Energy: -6.134930602506994 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.2289270642155325, 4.218252652795171] Optimization terminated successfully. Current function value: -6.134931 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [3.22890561 5.27288589] Tmp Energy: -6.13493061307542 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.2289270642155325, 4.48189344359487] Optimization terminated successfully. Current function value: -6.134931 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.22890567 5.27288593] Tmp Energy: -6.134930613075416 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.2289270642155325, 4.745534234394568] Optimization terminated successfully. Current function value: -6.134931 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [3.22890562 5.27288594] Tmp Energy: -6.134930613075448 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.2289270642155325, 5.009175025194266] Optimization terminated successfully. Current function value: -6.134931 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [3.22890561 5.27288599] Tmp Energy: -6.134930613075443 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.2289270642155325, 5.272815815993964] Optimization terminated successfully. Current function value: -6.134931 Iterations: 65 Function evaluations: 138 Tmp Lattice Constants: [3.22890563 5.27288604] Tmp Energy: -6.13493061307544 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.2289270642155325, 5.536456606793663] Optimization terminated successfully. Current function value: -6.134931 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [3.22890562 5.27288593] Tmp Energy: -6.134930613075431 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.2289270642155325, 5.800097397593361] Optimization terminated successfully. Current function value: -6.134931 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.2289056 5.27288601] Tmp Energy: -6.13493061307544 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.2289270642155325, 6.063738188393058] Optimization terminated successfully. Current function value: -6.134931 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.22890561 5.27288594] Tmp Energy: -6.134930613075436 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.2289270642155325, 6.3273789791927575] Optimization terminated successfully. Current function value: -6.134931 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.22890561 5.27288592] Tmp Energy: -6.13493061307543 -------- Lattice Constants: [3.22890562 5.27288594] Energy: -6.134930613075448 Lattice Constants: 3.2289056163924577 5.272885935466714 [ { "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" 3.2289056163924577 "source-unit" "angstrom" } "c" { "source-value" 5.272885935466714 "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" 6.134930613075448 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Na" "Na" ] } "a" { "source-value" 3.2289056163924577 "source-unit" "angstrom" } "c" { "source-value" 5.272885935466714 "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" } } ]