Element = Lattice = Model = Element: V Lattice: hcp Model: model_V_PF_cubicsplines_derletnguyenmanhdudarev__MO_683890323730_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: -5.158590 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [ 2.72044872] Tmp Energy: -5.15858984471 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.158590 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.72044874] Tmp Energy: -5.15858984471 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.158590 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [ 2.72044875] Tmp Energy: -5.15858984471 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.158590 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [ 2.72044872] Tmp Energy: -5.15858984471 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.158590 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [ 2.72044873] Tmp Energy: -5.15858984471 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7204487245529907, 3.5539793314987365] Optimization terminated successfully. Current function value: -5.158681 Iterations: 78 Function evaluations: 166 Tmp Lattice Constants: [ 2.71764493 4.45403171] Tmp Energy: -5.15868132768 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7204487245529907, 3.7761030397174071] Optimization terminated successfully. Current function value: -5.158681 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [ 2.71764493 4.45403171] Tmp Energy: -5.15868132768 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7204487245529907, 3.9982267479360787] Optimization terminated successfully. Current function value: -5.158681 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [ 2.71764495 4.45403169] Tmp Energy: -5.15868132768 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7204487245529907, 4.2203504561547494] Optimization terminated successfully. Current function value: -5.158681 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [ 2.71764497 4.45403166] Tmp Energy: -5.15868132768 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7204487245529907, 4.4424741643734205] Optimization terminated successfully. Current function value: -5.158681 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [ 2.71764495 4.45403163] Tmp Energy: -5.15868132768 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7204487245529907, 4.6645978725920916] Optimization terminated successfully. Current function value: -5.158681 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [ 2.71764493 4.4540317 ] Tmp Energy: -5.15868132768 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7204487245529907, 4.8867215808107627] Optimization terminated successfully. Current function value: -5.158681 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [ 2.71764493 4.45403174] Tmp Energy: -5.15868132768 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7204487245529907, 5.1088452890294329] Optimization terminated successfully. Current function value: -5.158681 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [ 2.71764494 4.4540317 ] Tmp Energy: -5.15868132768 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7204487245529907, 5.330968997248104] Optimization terminated successfully. Current function value: -5.158681 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [ 2.71764494 4.45403169] Tmp Energy: -5.15868132768 -------- Lattice Constants: [ 2.71764493 4.45403174] Energy: -5.15868132768 Lattice Constants: 2.71764493453 4.45403173814 [ { "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" 2.7176449345292788 "source-unit" "angstrom" } "c" { "source-value" 4.4540317381390659 "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" 5.1586813276795453 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "V" "V" ] } "a" { "source-value" 2.7176449345292788 "source-unit" "angstrom" } "c" { "source-value" 4.4540317381390659 "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" } } ] Using V potential atomic number is: 23.000000000000000