Element = Lattice = Model = Element: Lr 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: -10.740558 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.13166999] Tmp Energy: -10.740558021638066 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -10.740558 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.13167001] Tmp Energy: -10.740558021638014 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -10.740558 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [3.13166999] Tmp Energy: -10.740558021638027 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -10.740558 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [3.13167] Tmp Energy: -10.740558021638032 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -10.740558 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [3.13167002] Tmp Energy: -10.740558021637995 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1316699862480197, 4.0911965381847795] Optimization terminated successfully. Current function value: -10.740558 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [3.13164919 5.11406363] Tmp Energy: -10.740558040140433 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1316699862480197, 4.346896321821328] Optimization terminated successfully. Current function value: -10.740558 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [3.13164918 5.1140636 ] Tmp Energy: -10.740558040140384 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1316699862480197, 4.602596105457877] Optimization terminated successfully. Current function value: -10.740558 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [3.13164918 5.1140637 ] Tmp Energy: -10.740558040140412 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1316699862480197, 4.858295889094425] Optimization terminated successfully. Current function value: -10.740558 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [3.13164919 5.11406363] Tmp Energy: -10.740558040140428 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1316699862480197, 5.113995672730974] Optimization terminated successfully. Current function value: -10.740558 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [3.13164918 5.11406354] Tmp Energy: -10.740558040140368 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1316699862480197, 5.369695456367523] Optimization terminated successfully. Current function value: -10.740558 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.13164916 5.11406372] Tmp Energy: -10.740558040140451 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1316699862480197, 5.625395240004072] Optimization terminated successfully. Current function value: -10.740558 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.13164919 5.11406373] Tmp Energy: -10.740558040140412 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1316699862480197, 5.881095023640619] Optimization terminated successfully. Current function value: -10.740558 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.13164914 5.11406367] Tmp Energy: -10.740558040140419 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1316699862480197, 6.136794807277169] Optimization terminated successfully. Current function value: -10.740558 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [3.13164917 5.11406368] Tmp Energy: -10.740558040140419 -------- Lattice Constants: [3.13164916 5.11406372] Energy: -10.740558040140451 Lattice Constants: 3.131649156510255 5.114063718802061 [ { "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" [ "Lr" "Lr" ] } "a" { "source-value" 3.131649156510255 "source-unit" "angstrom" } "c" { "source-value" 5.114063718802061 "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" 10.740558040140451 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Lr" "Lr" ] } "a" { "source-value" 3.131649156510255 "source-unit" "angstrom" } "c" { "source-value" 5.114063718802061 "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" } } ]