Element = Lattice = Model = Element: Tc 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: -26.101750 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [2.90318019] Tmp Energy: -26.1017500173 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -26.101750 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.90318017] Tmp Energy: -26.1017500173 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -26.101750 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.90318019] Tmp Energy: -26.1017500173 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -26.101750 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.90318016] Tmp Energy: -26.1017500173 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -26.101750 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.90318019] Tmp Energy: -26.1017500173 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9031801894307137, 3.792698717579657] Optimization terminated successfully. Current function value: -26.519491 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.84531612 4.89386516] Tmp Energy: -26.519491054 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9031801894307137, 4.029742387428385] Optimization terminated successfully. Current function value: -26.519491 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.84531611 4.89386516] Tmp Energy: -26.519491054 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9031801894307137, 4.266786057277114] Optimization terminated successfully. Current function value: -26.519491 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.84531614 4.89386519] Tmp Energy: -26.519491054 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9031801894307137, 4.503829727125843] Optimization terminated successfully. Current function value: -26.519491 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.84531612 4.89386516] Tmp Energy: -26.519491054 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9031801894307137, 4.740873396974571] Optimization terminated successfully. Current function value: -26.519491 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.84531611 4.89386514] Tmp Energy: -26.519491054 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9031801894307137, 4.9779170668232995] Optimization terminated successfully. Current function value: -26.519491 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.84531613 4.89386519] Tmp Energy: -26.519491054 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9031801894307137, 5.214960736672029] Optimization terminated successfully. Current function value: -26.519491 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.84531613 4.89386516] Tmp Energy: -26.519491054 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9031801894307137, 5.452004406520756] Optimization terminated successfully. Current function value: -26.519491 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.84531614 4.89386526] Tmp Energy: -26.519491054 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9031801894307137, 5.6890480763694855] Optimization terminated successfully. Current function value: -26.519491 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.84531613 4.89386524] Tmp Energy: -26.519491054 -------- Lattice Constants: [2.84531613 4.89386519] Energy: -26.519491054 Lattice Constants: 2.84531612597 4.89386519058 [ { "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" [ "Tc" "Tc" ] } "a" { "source-value" 2.8453161259718325 "source-unit" "angstrom" } "c" { "source-value" 4.89386519057954 "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" 26.519491053971002 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Tc" "Tc" ] } "a" { "source-value" 2.8453161259718325 "source-unit" "angstrom" } "c" { "source-value" 4.89386519057954 "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" } } ]