Element = Lattice = Model = Element: Ni Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ni__MO_322509103239_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: -3.839081 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.52583675] Tmp Energy: -3.83908107514 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.839081 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.52583674] Tmp Energy: -3.83908107514 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.839081 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 2.52583675] Tmp Energy: -3.83908107514 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.839081 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.52583674] Tmp Energy: -3.83908107514 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.839081 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [ 2.52583675] Tmp Energy: -3.83908107514 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5258367473259562, 3.2997393090772031] Optimization terminated successfully. Current function value: -3.847999 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [ 2.49850202 4.22028764] Tmp Energy: -3.84799940204 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5258367473259562, 3.5059730158945279] Optimization terminated successfully. Current function value: -3.847999 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 2.49850202 4.22028772] Tmp Energy: -3.84799940204 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5258367473259562, 3.7122067227118531] Optimization terminated successfully. Current function value: -3.847999 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [ 2.49850204 4.22028769] Tmp Energy: -3.84799940204 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5258367473259562, 3.9184404295291784] Optimization terminated successfully. Current function value: -3.847999 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [ 2.49850203 4.22028769] Tmp Energy: -3.84799940204 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5258367473259562, 4.1246741363465036] Optimization terminated successfully. Current function value: -3.847999 Iterations: 65 Function evaluations: 145 Tmp Lattice Constants: [ 2.49850203 4.22028773] Tmp Energy: -3.84799940204 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5258367473259562, 4.3309078431638293] Optimization terminated successfully. Current function value: -3.847999 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [ 2.49850201 4.22028775] Tmp Energy: -3.84799940204 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5258367473259562, 4.537141549981154] Optimization terminated successfully. Current function value: -3.847999 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [ 2.49850199 4.22028768] Tmp Energy: -3.84799940204 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5258367473259562, 4.7433752567984788] Optimization terminated successfully. Current function value: -3.847999 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [ 2.49850202 4.22028774] Tmp Energy: -3.84799940204 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5258367473259562, 4.9496089636158045] Optimization terminated successfully. Current function value: -3.847999 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [ 2.49850202 4.22028771] Tmp Energy: -3.84799940204 -------- Lattice Constants: [ 2.49850203 4.22028769] Energy: -3.84799940204 Lattice Constants: 2.49850203429 4.22028769241 [ { "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" 2.4985020342908237 "source-unit" "angstrom" } "c" { "source-value" 4.2202876924087533 "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" 3.8479994020404558 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4985020342908237 "source-unit" "angstrom" } "c" { "source-value" 4.2202876924087533 "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" } } ]