Element = Lattice = Model = Element: Ni Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_003 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: -3.936340 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.5116672] Tmp Energy: -3.936339687867246 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.936340 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.5116672] Tmp Energy: -3.936339687867254 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.936340 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.51166721] Tmp Energy: -3.9363396878672448 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.936340 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.51166719] Tmp Energy: -3.9363396878672416 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.936340 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.51166721] Tmp Energy: -3.9363396878672483 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.511667202459649, 3.281228293178576] Optimization terminated successfully. Current function value: -3.936460 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.51502414 4.09047072] Tmp Energy: -3.9364600647248333 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.511667202459649, 3.486305061502237] Optimization terminated successfully. Current function value: -3.936460 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.51502412 4.09047072] Tmp Energy: -3.936460064724837 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.511667202459649, 3.691381829825898] Optimization terminated successfully. Current function value: -3.936460 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.5150241 4.09047066] Tmp Energy: -3.9364600647248356 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.511667202459649, 3.8964585981495587] Optimization terminated successfully. Current function value: -3.936460 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.51502415 4.09047067] Tmp Energy: -3.9364600647248325 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.511667202459649, 4.10153536647322] Optimization terminated successfully. Current function value: -3.936460 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.51502415 4.09047067] Tmp Energy: -3.9364600647248373 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.511667202459649, 4.3066121347968815] Optimization terminated successfully. Current function value: -3.936460 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.51502413 4.09047064] Tmp Energy: -3.9364600647248404 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.511667202459649, 4.511688903120542] Optimization terminated successfully. Current function value: -3.936460 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [2.51502412 4.09047068] Tmp Energy: -3.936460064724836 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.511667202459649, 4.716765671444202] Optimization terminated successfully. Current function value: -3.936460 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [2.51502415 4.09047068] Tmp Energy: -3.936460064724831 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.511667202459649, 4.921842439767864] Optimization terminated successfully. Current function value: -3.936460 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [2.51502411 4.09047061] Tmp Energy: -3.9364600647248382 -------- Lattice Constants: [2.51502413 4.09047064] Energy: -3.9364600647248404 Lattice Constants: 2.5150241266540485 4.090470635934385 [ { "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" 2.5150241266540485 "source-unit" "angstrom" } "c" { "source-value" 4.090470635934385 "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" 3.9364600647248404 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.5150241266540485 "source-unit" "angstrom" } "c" { "source-value" 4.090470635934385 "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" } } ]