Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_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: -4.440148 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.49485563] Tmp Energy: -4.440147981484782 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.440148 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.49485564] Tmp Energy: -4.440147981484777 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.440148 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.49485567] Tmp Energy: -4.440147981484782 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.440148 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.49485567] Tmp Energy: -4.440147981484786 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.440148 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.49485565] Tmp Energy: -4.440147981484776 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4948556718649337, 3.259265801577381] Optimization terminated successfully. Current function value: -4.441001 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [2.48554692 4.10958947] Tmp Energy: -4.441001011577067 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4948556718649337, 3.462969914175967] Optimization terminated successfully. Current function value: -4.441001 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [2.48554691 4.10958952] Tmp Energy: -4.441001011577061 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4948556718649337, 3.6666740267745532] Optimization terminated successfully. Current function value: -4.441001 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.48554693 4.10958945] Tmp Energy: -4.441001011577065 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4948556718649337, 3.8703781393731393] Optimization terminated successfully. Current function value: -4.441001 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.48554692 4.10958957] Tmp Energy: -4.441001011577064 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4948556718649337, 4.074082251971726] Optimization terminated successfully. Current function value: -4.441001 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.48554694 4.10958951] Tmp Energy: -4.441001011577061 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4948556718649337, 4.2777863645703125] Optimization terminated successfully. Current function value: -4.441001 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.48554693 4.10958947] Tmp Energy: -4.441001011577066 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4948556718649337, 4.481490477168899] Optimization terminated successfully. Current function value: -4.441001 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.48554695 4.10958945] Tmp Energy: -4.441001011577064 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4948556718649337, 4.685194589767485] Optimization terminated successfully. Current function value: -4.441001 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.48554694 4.10958945] Tmp Energy: -4.441001011577066 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4948556718649337, 4.888898702366071] Optimization terminated successfully. Current function value: -4.441001 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.48554691 4.10958953] Tmp Energy: -4.441001011577064 -------- Lattice Constants: [2.48554692 4.10958947] Energy: -4.441001011577067 Lattice Constants: 2.4855469167697812 4.109589472184204 [ { "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" 2.4855469167697812 "source-unit" "angstrom" } "c" { "source-value" 4.109589472184204 "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" 4.441001011577067 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4855469167697812 "source-unit" "angstrom" } "c" { "source-value" 4.109589472184204 "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" } } ]