Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Angelo_Moody_Baskes_modified_by_Tehranchi_Curtin_Song_Ni_H__MO_535504325462_002 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: -4.424396 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.52663479] Tmp Energy: -4.4243964703 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.424396 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.5266348] Tmp Energy: -4.4243964703 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.424396 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.52663478] Tmp Energy: -4.4243964703 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.424396 Iterations: 35 Function evaluations: 72 Tmp Lattice Constants: [2.52663479] Tmp Energy: -4.4243964703 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.424396 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [2.52663481] Tmp Energy: -4.4243964703 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.526634800061585, 3.3007818808052685] Optimization terminated successfully. Current function value: -4.444564 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.47800599 4.27850209] Tmp Energy: -4.44456358198 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.526634800061585, 3.5070807483555972] Optimization terminated successfully. Current function value: -4.444564 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.47800598 4.27850211] Tmp Energy: -4.44456358198 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.526634800061585, 3.713379615905927] Optimization terminated successfully. Current function value: -4.444564 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.47800598 4.27850209] Tmp Energy: -4.44456358198 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.526634800061585, 3.9196784834562557] Optimization terminated successfully. Current function value: -4.444564 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.47800599 4.27850216] Tmp Energy: -4.44456358198 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.526634800061585, 4.125977351006585] Optimization terminated successfully. Current function value: -4.444564 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.47800597 4.27850211] Tmp Energy: -4.44456358198 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.526634800061585, 4.332276218556915] Optimization terminated successfully. Current function value: -4.444564 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.478006 4.27850212] Tmp Energy: -4.44456358198 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.526634800061585, 4.538575086107245] Optimization terminated successfully. Current function value: -4.444564 Iterations: 76 Function evaluations: 152 Tmp Lattice Constants: [2.47800597 4.27850212] Tmp Energy: -4.44456358198 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.526634800061585, 4.744873953657573] Optimization terminated successfully. Current function value: -4.444564 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.47800598 4.27850211] Tmp Energy: -4.44456358198 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.526634800061585, 4.951172821207902] Optimization terminated successfully. Current function value: -4.444564 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.47800598 4.27850215] Tmp Energy: -4.44456358198 -------- Lattice Constants: [2.47800599 4.27850209] Energy: -4.44456358198 Lattice Constants: 2.47800598543 4.27850208849 [ { "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" 2.478005985426093 "source-unit" "angstrom" } "c" { "source-value" 4.2785020884913685 "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" 4.444563581983513 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.478005985426093 "source-unit" "angstrom" } "c" { "source-value" 4.2785020884913685 "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" } } ]