Element = Lattice = Model = Element: V Lattice: hcp Model: EAM_Dynamo_HanZepedaAckland_2003_V__MO_411020944797_000 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: -5.142409 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.79070559] Tmp Energy: -5.142409024878476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.142409 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.79070559] Tmp Energy: -5.142409024878473 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.142409 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.7907056] Tmp Energy: -5.142409024878469 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.142409 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.79070559] Tmp Energy: -5.14240902487847 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.142409 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.79070559] Tmp Energy: -5.1424090248784715 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7907055884599705, 3.645762514165542] Optimization terminated successfully. Current function value: -5.142409 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.79070559 4.55720313] Tmp Energy: -5.1424090248784715 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7907055884599705, 3.8736226713008883] Optimization terminated successfully. Current function value: -5.142409 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.79070559 4.55720314] Tmp Energy: -5.1424090248784715 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7907055884599705, 4.101482828436235] Optimization terminated successfully. Current function value: -5.142409 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.79070558 4.55720318] Tmp Energy: -5.1424090248784715 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7907055884599705, 4.329342985571581] Optimization terminated successfully. Current function value: -5.142409 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.79070559 4.55720314] Tmp Energy: -5.142409024878471 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7907055884599705, 4.5572031427069275] Optimization terminated successfully. Current function value: -5.142409 Iterations: 60 Function evaluations: 131 Tmp Lattice Constants: [2.79070559 4.55720314] Tmp Energy: -5.14240902487847 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7907055884599705, 4.785063299842274] Optimization terminated successfully. Current function value: -5.142409 Iterations: 73 Function evaluations: 149 Tmp Lattice Constants: [2.7907056 4.55720313] Tmp Energy: -5.142409024878473 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7907055884599705, 5.012923456977621] Optimization terminated successfully. Current function value: -5.142409 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.79070558 4.55720309] Tmp Energy: -5.142409024878471 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7907055884599705, 5.240783614112966] Optimization terminated successfully. Current function value: -5.142409 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.79070559 4.55720314] Tmp Energy: -5.142409024878469 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7907055884599705, 5.4686437712483125] Optimization terminated successfully. Current function value: -5.142409 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [2.79070559 4.55720315] Tmp Energy: -5.1424090248784715 -------- Lattice Constants: [2.7907056 4.55720313] Energy: -5.142409024878473 Lattice Constants: 2.7907056000738426 4.55720312940312 [ { "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" 2.7907056000738426 "source-unit" "angstrom" } "c" { "source-value" 4.55720312940312 "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" 5.142409024878473 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "V" "V" ] } "a" { "source-value" 2.7907056000738426 "source-unit" "angstrom" } "c" { "source-value" 4.55720312940312 "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" } } ]