Element = Lattice = Model = Element: Ni Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ni__MO_758825945924_001 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: -4.092311 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.50523305] Tmp Energy: -4.09231083346 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.092311 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [ 2.50523307] Tmp Energy: -4.09231083346 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.092311 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [ 2.50523305] Tmp Energy: -4.09231083346 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.092311 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.50523307] Tmp Energy: -4.09231083346 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.092311 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.50523306] Tmp Energy: -4.09231083346 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5052330654114487, 3.272822771736855] Optimization terminated successfully. Current function value: -4.102384 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [ 2.47657678 4.18157039] Tmp Energy: -4.10238387124 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5052330654114487, 3.477374194970408] Optimization terminated successfully. Current function value: -4.102384 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [ 2.47657678 4.18157041] Tmp Energy: -4.10238387124 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5052330654114487, 3.6819256182039615] Optimization terminated successfully. Current function value: -4.102384 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [ 2.47657676 4.18157032] Tmp Energy: -4.10238387124 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5052330654114487, 3.8864770414375149] Optimization terminated successfully. Current function value: -4.102384 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [ 2.47657676 4.18157045] Tmp Energy: -4.10238387124 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5052330654114487, 4.0910284646710684] Optimization terminated successfully. Current function value: -4.102384 Iterations: 65 Function evaluations: 145 Tmp Lattice Constants: [ 2.47657679 4.18157033] Tmp Energy: -4.10238387124 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5052330654114487, 4.2955798879046219] Optimization terminated successfully. Current function value: -4.102384 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [ 2.47657676 4.18157031] Tmp Energy: -4.10238387124 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5052330654114487, 4.5001313111381753] Optimization terminated successfully. Current function value: -4.102384 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [ 2.47657677 4.18157037] Tmp Energy: -4.10238387124 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5052330654114487, 4.7046827343717279] Optimization terminated successfully. Current function value: -4.102384 Iterations: 64 Function evaluations: 143 Tmp Lattice Constants: [ 2.47657677 4.1815703 ] Tmp Energy: -4.10238387124 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5052330654114487, 4.9092341576052823] Optimization terminated successfully. Current function value: -4.102384 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [ 2.47657676 4.18157029] Tmp Energy: -4.10238387124 -------- Lattice Constants: [ 2.47657678 4.18157039] Energy: -4.10238387124 Lattice Constants: 2.4765767792 4.18157038568 [ { "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" 2.476576779198171 "source-unit" "angstrom" } "c" { "source-value" 4.18157038568358 "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" 4.1023838712387537 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.476576779198171 "source-unit" "angstrom" } "c" { "source-value" 4.18157038568358 "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" } } ]