Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_Zhou_Johnson_Ni__MO_110256178378_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: -4.354158 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.51089119] Tmp Energy: -4.3541581799 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.354158 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.5108912] Tmp Energy: -4.3541581799 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.354158 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.51089119] Tmp Energy: -4.3541581799 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.354158 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.51089121] Tmp Energy: -4.3541581799 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.354158 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.51089118] Tmp Energy: -4.3541581799 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.510891208518296, 3.2802145389386794] Optimization terminated successfully. Current function value: -4.368250 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.47167695 4.23921578] Tmp Energy: -4.36824981131 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.510891208518296, 3.485227947622347] Optimization terminated successfully. Current function value: -4.368250 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.47167693 4.2392157 ] Tmp Energy: -4.36824981131 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.510891208518296, 3.6902413563060144] Optimization terminated successfully. Current function value: -4.368250 Iterations: 81 Function evaluations: 168 Tmp Lattice Constants: [2.47167695 4.23921569] Tmp Energy: -4.36824981131 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.510891208518296, 3.895254764989682] Optimization terminated successfully. Current function value: -4.368250 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.47167694 4.23921572] Tmp Energy: -4.36824981131 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.510891208518296, 4.100268173673349] Optimization terminated successfully. Current function value: -4.368250 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [2.47167696 4.2392157 ] Tmp Energy: -4.36824981131 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.510891208518296, 4.305281582357017] Optimization terminated successfully. Current function value: -4.368250 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [2.47167695 4.23921574] Tmp Energy: -4.36824981131 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.510891208518296, 4.510294991040684] Optimization terminated successfully. Current function value: -4.368250 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.47167695 4.23921566] Tmp Energy: -4.36824981131 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.510891208518296, 4.715308399724352] Optimization terminated successfully. Current function value: -4.368250 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.47167693 4.23921569] Tmp Energy: -4.36824981131 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.510891208518296, 4.920321808408019] Optimization terminated successfully. Current function value: -4.368250 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [2.47167698 4.23921569] Tmp Energy: -4.36824981131 -------- Lattice Constants: [2.47167696 4.2392157 ] Energy: -4.36824981131 Lattice Constants: 2.47167695568 4.23921569718 [ { "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" 2.47167695567983 "source-unit" "angstrom" } "c" { "source-value" 4.239215697184395 "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" 4.368249811310698 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.47167695567983 "source-unit" "angstrom" } "c" { "source-value" 4.239215697184395 "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" } } ]