Element = Lattice = Model = Element: Mo Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -34.541457 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.0414316] Tmp Energy: -34.5414568872 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -34.541457 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.04143164] Tmp Energy: -34.5414568872 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -34.541457 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [3.04143161] Tmp Energy: -34.5414568872 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -34.541457 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.04143159] Tmp Energy: -34.5414568872 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -34.541457 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [3.0414316] Tmp Energy: -34.5414568872 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.0414316356705977, 3.973309650640743] Optimization terminated successfully. Current function value: -35.094270 Iterations: 78 Function evaluations: 166 Tmp Lattice Constants: [2.98081204 5.12691436] Tmp Energy: -35.0942699016 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.0414316356705977, 4.221641503805789] Optimization terminated successfully. Current function value: -35.094270 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [2.98081201 5.12691442] Tmp Energy: -35.0942699016 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.0414316356705977, 4.4699733569708355] Optimization terminated successfully. Current function value: -35.094270 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.98081206 5.12691431] Tmp Energy: -35.0942699016 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.0414316356705977, 4.718305210135882] Optimization terminated successfully. Current function value: -35.094270 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.98081202 5.12691438] Tmp Energy: -35.0942699016 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.0414316356705977, 4.9666370633009285] Optimization terminated successfully. Current function value: -35.094270 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.98081203 5.12691434] Tmp Energy: -35.0942699016 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.0414316356705977, 5.214968916465975] Optimization terminated successfully. Current function value: -35.094270 Iterations: 65 Function evaluations: 145 Tmp Lattice Constants: [2.98081202 5.12691437] Tmp Energy: -35.0942699016 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.0414316356705977, 5.463300769631021] Optimization terminated successfully. Current function value: -35.094270 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.98081203 5.12691443] Tmp Energy: -35.0942699016 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.0414316356705977, 5.711632622796067] Optimization terminated successfully. Current function value: -35.094270 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.98081206 5.12691444] Tmp Energy: -35.0942699016 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.0414316356705977, 5.959964475961114] Optimization terminated successfully. Current function value: -35.094270 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.98081202 5.12691441] Tmp Energy: -35.0942699016 -------- Lattice Constants: [2.98081202 5.12691438] Energy: -35.0942699016 Lattice Constants: 2.98081202181 5.12691437797 [ { "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" [ "Mo" "Mo" ] } "a" { "source-value" 2.9808120218125698 "source-unit" "angstrom" } "c" { "source-value" 5.126914377973267 "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" 35.09426990162951 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.9808120218125698 "source-unit" "angstrom" } "c" { "source-value" 5.126914377973267 "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" } } ]