Element = Lattice = Model = Element: Fe Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Fe__MO_984358344196_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: -4.057144 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.5647218] Tmp Energy: -4.05714388239 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.057144 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.56472181] Tmp Energy: -4.05714388239 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.057144 Iterations: 32 Function evaluations: 73 Tmp Lattice Constants: [ 2.56472176] Tmp Energy: -4.05714388239 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.057144 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [ 2.56472179] Tmp Energy: -4.05714388239 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.057144 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [ 2.5647218] Tmp Energy: -4.05714388239 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5647218048572524, 3.3505385355147732] Optimization terminated successfully. Current function value: -4.067160 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [ 2.53536755 4.28091083] Tmp Energy: -4.0671603059 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5647218048572524, 3.559947193984446] Optimization terminated successfully. Current function value: -4.067160 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 2.53536754 4.28091084] Tmp Energy: -4.0671603059 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5647218048572524, 3.7693558524541197] Optimization terminated successfully. Current function value: -4.067160 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [ 2.53536755 4.28091085] Tmp Energy: -4.0671603059 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5647218048572524, 3.9787645109237926] Optimization terminated successfully. Current function value: -4.067160 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [ 2.53536758 4.28091079] Tmp Energy: -4.0671603059 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5647218048572524, 4.1881731693934663] Optimization terminated successfully. Current function value: -4.067160 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [ 2.53536756 4.28091081] Tmp Energy: -4.0671603059 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5647218048572524, 4.3975818278631396] Optimization terminated successfully. Current function value: -4.067160 Iterations: 64 Function evaluations: 139 Tmp Lattice Constants: [ 2.53536755 4.28091089] Tmp Energy: -4.0671603059 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5647218048572524, 4.6069904863328137] Optimization terminated successfully. Current function value: -4.067160 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [ 2.53536759 4.28091082] Tmp Energy: -4.0671603059 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5647218048572524, 4.8163991448024861] Optimization terminated successfully. Current function value: -4.067160 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [ 2.53536757 4.28091082] Tmp Energy: -4.0671603059 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5647218048572524, 5.0258078032721594] Optimization terminated successfully. Current function value: -4.067160 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [ 2.53536757 4.28091074] Tmp Energy: -4.0671603059 -------- Lattice Constants: [ 2.53536755 4.28091083] Energy: -4.0671603059 Lattice Constants: 2.53536754658 4.28091083246 [ { "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" [ "Fe" "Fe" ] } "a" { "source-value" 2.5353675465788479 "source-unit" "angstrom" } "c" { "source-value" 4.2809108324557155 "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" 4.0671603059040082 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5353675465788479 "source-unit" "angstrom" } "c" { "source-value" 4.2809108324557155 "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" } } ]