Element = Lattice = Model = Element: Ag Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ag__MO_137719994600_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: -2.732196 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.91235022] Tmp Energy: -2.73219623541 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.732196 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.91235024] Tmp Energy: -2.73219623541 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.732196 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [ 2.91235021] Tmp Energy: -2.73219623541 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.732196 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [ 2.91235022] Tmp Energy: -2.73219623541 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.732196 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.91235022] Tmp Energy: -2.73219623541 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9123502239584926, 3.8046784005219303] Optimization terminated successfully. Current function value: -2.741605 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [ 2.87710317 4.8659776 ] Tmp Energy: -2.74160472418 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9123502239584926, 4.0424708005545504] Optimization terminated successfully. Current function value: -2.741605 Iterations: 76 Function evaluations: 152 Tmp Lattice Constants: [ 2.87710317 4.86597761] Tmp Energy: -2.74160472418 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9123502239584926, 4.2802632005871715] Optimization terminated successfully. Current function value: -2.741605 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [ 2.87710317 4.86597762] Tmp Energy: -2.74160472418 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9123502239584926, 4.5180556006197916] Optimization terminated successfully. Current function value: -2.741605 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [ 2.87710317 4.86597761] Tmp Energy: -2.74160472418 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9123502239584926, 4.7558480006524126] Optimization terminated successfully. Current function value: -2.741605 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [ 2.87710317 4.8659776 ] Tmp Energy: -2.74160472418 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9123502239584926, 4.9936404006850337] Optimization terminated successfully. Current function value: -2.741605 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [ 2.87710314 4.86597765] Tmp Energy: -2.74160472418 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9123502239584926, 5.2314328007176547] Optimization terminated successfully. Current function value: -2.741605 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [ 2.87710317 4.86597762] Tmp Energy: -2.74160472418 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9123502239584926, 5.469225200750274] Optimization terminated successfully. Current function value: -2.741605 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [ 2.87710317 4.8659776 ] Tmp Energy: -2.74160472418 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9123502239584926, 5.707017600782895] Optimization terminated successfully. Current function value: -2.741605 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [ 2.87710316 4.86597762] Tmp Energy: -2.74160472418 -------- Lattice Constants: [ 2.87710317 4.86597761] Energy: -2.74160472418 Lattice Constants: 2.87710316899 4.86597761415 [ { "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" [ "Ag" "Ag" ] } "a" { "source-value" 2.8771031689892408 "source-unit" "angstrom" } "c" { "source-value" 4.8659776141483793 "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" 2.7416047241838903 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.8771031689892408 "source-unit" "angstrom" } "c" { "source-value" 4.8659776141483793 "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" } } ]