Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005 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: -4.429271 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.47798946] Tmp Energy: -4.429271418530514 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.429271 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.47798944] Tmp Energy: -4.429271418530517 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.429271 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.47798942] Tmp Energy: -4.429271418530525 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.429271 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.47798943] Tmp Energy: -4.429271418530525 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.429271 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.47798942] Tmp Energy: -4.429271418530532 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.477989420853553, 3.237231823523203] Optimization terminated successfully. Current function value: -4.429561 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.48314855 4.01986541] Tmp Energy: -4.429561462342294 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.477989420853553, 3.439558812493403] Optimization terminated successfully. Current function value: -4.429561 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.48314855 4.01986547] Tmp Energy: -4.429561462342288 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.477989420853553, 3.6418858014636033] Optimization terminated successfully. Current function value: -4.429561 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.48314854 4.0198655 ] Tmp Energy: -4.4295614623423045 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.477989420853553, 3.8442127904338035] Optimization terminated successfully. Current function value: -4.429561 Iterations: 63 Function evaluations: 138 Tmp Lattice Constants: [2.48314851 4.0198655 ] Tmp Energy: -4.429561462342298 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.477989420853553, 4.046539779404004] Optimization terminated successfully. Current function value: -4.429561 Iterations: 62 Function evaluations: 136 Tmp Lattice Constants: [2.48314852 4.01986543] Tmp Energy: -4.429561462342289 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.477989420853553, 4.248866768374204] Optimization terminated successfully. Current function value: -4.429561 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [2.48314853 4.01986538] Tmp Energy: -4.42956146234229 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.477989420853553, 4.451193757344404] Optimization terminated successfully. Current function value: -4.429561 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.48314852 4.01986551] Tmp Energy: -4.429561462342298 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.477989420853553, 4.653520746314604] Optimization terminated successfully. Current function value: -4.429561 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.48314851 4.01986548] Tmp Energy: -4.429561462342284 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.477989420853553, 4.855847735284804] Optimization terminated successfully. Current function value: -4.429561 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.48314852 4.01986555] Tmp Energy: -4.429561462342296 -------- Lattice Constants: [2.48314854 4.0198655 ] Energy: -4.4295614623423045 Lattice Constants: 2.4831485359641157 4.019865495695196 [ { "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" 2.4831485359641157 "source-unit" "angstrom" } "c" { "source-value" 4.019865495695196 "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" 4.4295614623423045 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4831485359641157 "source-unit" "angstrom" } "c" { "source-value" 4.019865495695196 "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" } } ]