Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_004 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: -4.360746 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.52839482] Tmp Energy: -4.36074622172 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.360746 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.52839481] Tmp Energy: -4.36074622172 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.360746 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.52839482] Tmp Energy: -4.36074622172 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.360746 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.52839481] Tmp Energy: -4.36074622172 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.360746 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.52839481] Tmp Energy: -4.36074622172 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.528394814906641, 3.303081154570661] Optimization terminated successfully. Current function value: -4.379087 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.47919312 4.27444254] Tmp Energy: -4.37908723189 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.528394814906641, 3.509523726731327] Optimization terminated successfully. Current function value: -4.379087 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.47919312 4.27444258] Tmp Energy: -4.37908723189 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.528394814906641, 3.7159662988919933] Optimization terminated successfully. Current function value: -4.379087 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.47919311 4.27444254] Tmp Energy: -4.37908723189 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.528394814906641, 3.9224088710526592] Optimization terminated successfully. Current function value: -4.379087 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [2.47919314 4.27444255] Tmp Energy: -4.37908723189 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.528394814906641, 4.128851443213326] Optimization terminated successfully. Current function value: -4.379087 Iterations: 63 Function evaluations: 137 Tmp Lattice Constants: [2.47919312 4.27444258] Tmp Energy: -4.37908723189 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.528394814906641, 4.335294015373992] Optimization terminated successfully. Current function value: -4.379087 Iterations: 69 Function evaluations: 143 Tmp Lattice Constants: [2.47919309 4.27444257] Tmp Energy: -4.37908723189 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.528394814906641, 4.5417365875346585] Optimization terminated successfully. Current function value: -4.379087 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.47919313 4.27444253] Tmp Energy: -4.37908723189 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.528394814906641, 4.748179159695324] Optimization terminated successfully. Current function value: -4.379087 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [2.47919312 4.27444256] Tmp Energy: -4.37908723189 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.528394814906641, 4.95462173185599] Optimization terminated successfully. Current function value: -4.379087 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.47919313 4.27444257] Tmp Energy: -4.37908723189 -------- Lattice Constants: [2.47919311 4.27444254] Energy: -4.37908723189 Lattice Constants: 2.47919311214 4.27444253728 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 2.4791931121361115 "source-unit" "angstrom" } "c" { "source-value" 4.2744425372798 "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" 4.379087231887925 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4791931121361115 "source-unit" "angstrom" } "c" { "source-value" 4.2744425372798 "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" } } ]