Element = Lattice = Model = Element: N 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: -75.287298 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [1.40222171] Tmp Energy: -75.2872983319 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -75.287298 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [1.40222171] Tmp Energy: -75.2872983319 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -75.287298 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [1.40222171] Tmp Energy: -75.2872983319 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -75.287298 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [1.4022217] Tmp Energy: -75.2872983319 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -75.287298 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [1.40222171] Tmp Energy: -75.2872983319 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.4022217095829541, 1.8318547705233805] Optimization terminated successfully. Current function value: -76.492222 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [1.37427366 2.36371275] Tmp Energy: -76.4922221535 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.4022217095829541, 1.9463456936810917] Optimization terminated successfully. Current function value: -76.492222 Iterations: 76 Function evaluations: 155 Tmp Lattice Constants: [1.37427366 2.36371274] Tmp Energy: -76.4922221535 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.4022217095829541, 2.0608366168388033] Optimization terminated successfully. Current function value: -76.492222 Iterations: 68 Function evaluations: 140 Tmp Lattice Constants: [1.37427366 2.36371273] Tmp Energy: -76.4922221535 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.4022217095829541, 2.175327539996514] Optimization terminated successfully. Current function value: -76.492222 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [1.37427366 2.36371274] Tmp Energy: -76.4922221535 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.4022217095829541, 2.2898184631542255] Optimization terminated successfully. Current function value: -76.492222 Iterations: 62 Function evaluations: 139 Tmp Lattice Constants: [1.37427365 2.36371272] Tmp Energy: -76.4922221535 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.4022217095829541, 2.404309386311937] Optimization terminated successfully. Current function value: -76.492222 Iterations: 63 Function evaluations: 136 Tmp Lattice Constants: [1.37427365 2.36371274] Tmp Energy: -76.4922221535 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.4022217095829541, 2.5188003094696483] Optimization terminated successfully. Current function value: -76.492222 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [1.37427365 2.36371273] Tmp Energy: -76.4922221535 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.4022217095829541, 2.633291232627359] Optimization terminated successfully. Current function value: -76.492222 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [1.37427365 2.36371273] Tmp Energy: -76.4922221535 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.4022217095829541, 2.7477821557850706] Optimization terminated successfully. Current function value: -76.492222 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [1.37427365 2.36371273] Tmp Energy: -76.4922221535 -------- Lattice Constants: [1.37427365 2.36371272] Energy: -76.4922221535 Lattice Constants: 1.37427364721 2.36371271713 [ { "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" [ "N" "N" ] } "a" { "source-value" 1.37427364720734 "source-unit" "angstrom" } "c" { "source-value" 2.363712717133881 "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" 76.4922221534804 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "N" "N" ] } "a" { "source-value" 1.37427364720734 "source-unit" "angstrom" } "c" { "source-value" 2.363712717133881 "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" } } ]