Element = Lattice = Model = Element: V Lattice: hcp Model: EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_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: -4.792523 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.73781208] Tmp Energy: -4.792523303072178 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.792523 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.73781212] Tmp Energy: -4.7925233030721595 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.792523 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.73781206] Tmp Energy: -4.792523303072172 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.792523 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.73781207] Tmp Energy: -4.792523303072176 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.792523 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.73781212] Tmp Energy: -4.792523303072167 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.737812080979349, 3.5766627253476173] Optimization terminated successfully. Current function value: -4.793978 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.72182013 4.53003815] Tmp Energy: -4.793978398933745 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.737812080979349, 3.8002041456818434] Optimization terminated successfully. Current function value: -4.793978 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.72182019 4.53003805] Tmp Energy: -4.793978398933723 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.737812080979349, 4.0237455660160695] Optimization terminated successfully. Current function value: -4.793978 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.7218201 4.53003829] Tmp Energy: -4.793978398933728 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.737812080979349, 4.247286986350296] Optimization terminated successfully. Current function value: -4.793978 Iterations: 61 Function evaluations: 133 Tmp Lattice Constants: [2.72182017 4.53003813] Tmp Energy: -4.7939783989337315 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.737812080979349, 4.470828406684522] Optimization terminated successfully. Current function value: -4.793978 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.72182015 4.53003806] Tmp Energy: -4.793978398933734 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.737812080979349, 4.694369827018748] Optimization terminated successfully. Current function value: -4.793978 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.7218201 4.53003814] Tmp Energy: -4.7939783989337315 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.737812080979349, 4.917911247352974] Optimization terminated successfully. Current function value: -4.793978 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.72182013 4.53003817] Tmp Energy: -4.793978398933743 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.737812080979349, 5.1414526676872] Optimization terminated successfully. Current function value: -4.793978 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [2.72182012 4.53003812] Tmp Energy: -4.793978398933739 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.737812080979349, 5.364994088021426] Optimization terminated successfully. Current function value: -4.793978 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.72182008 4.53003819] Tmp Energy: -4.793978398933734 -------- Lattice Constants: [2.72182013 4.53003815] Energy: -4.793978398933745 Lattice Constants: 2.721820132771207 4.530038154410232 [ { "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" [ "V" "V" ] } "a" { "source-value" 2.721820132771207 "source-unit" "angstrom" } "c" { "source-value" 4.530038154410232 "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" 4.793978398933745 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "V" "V" ] } "a" { "source-value" 2.721820132771207 "source-unit" "angstrom" } "c" { "source-value" 4.530038154410232 "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" } } ]