Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_AcklandTichyVitek_1987v2_Ag__MO_055919219575_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: -2.961100 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.89825096] Tmp Energy: -2.961100132254045 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.961100 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.89825094] Tmp Energy: -2.9611001322540442 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.961100 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.89825098] Tmp Energy: -2.9611001322540407 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.961100 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.89825095] Tmp Energy: -2.961100132254042 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.961100 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.89825096] Tmp Energy: -2.9611001322540447 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8982509642839456, 3.7862592048133226] Optimization terminated successfully. Current function value: -2.963059 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.8772749 4.78847935] Tmp Energy: -2.9630591476013173 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8982509642839456, 4.022900405114155] Optimization terminated successfully. Current function value: -2.963059 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.87727492 4.78847927] Tmp Energy: -2.9630591476013195 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8982509642839456, 4.259541605414988] Optimization terminated successfully. Current function value: -2.963059 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.87727488 4.78847935] Tmp Energy: -2.9630591476013155 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8982509642839456, 4.49618280571582] Optimization terminated successfully. Current function value: -2.963059 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.8772749 4.78847928] Tmp Energy: -2.9630591476013155 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8982509642839456, 4.732824006016653] Optimization terminated successfully. Current function value: -2.963059 Iterations: 62 Function evaluations: 139 Tmp Lattice Constants: [2.87727489 4.78847933] Tmp Energy: -2.9630591476013164 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8982509642839456, 4.969465206317485] Optimization terminated successfully. Current function value: -2.963059 Iterations: 62 Function evaluations: 140 Tmp Lattice Constants: [2.8772749 4.78847929] Tmp Energy: -2.9630591476013186 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8982509642839456, 5.206106406618319] Optimization terminated successfully. Current function value: -2.963059 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [2.87727491 4.78847935] Tmp Energy: -2.9630591476013164 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8982509642839456, 5.44274760691915] Optimization terminated successfully. Current function value: -2.963059 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.87727492 4.7884793 ] Tmp Energy: -2.9630591476013173 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8982509642839456, 5.679388807219984] Optimization terminated successfully. Current function value: -2.963059 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [2.87727491 4.78847928] Tmp Energy: -2.9630591476013173 -------- Lattice Constants: [2.87727492 4.78847927] Energy: -2.9630591476013195 Lattice Constants: 2.8772749172470355 4.788479265060598 [ { "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" 2.8772749172470355 "source-unit" "angstrom" } "c" { "source-value" 4.788479265060598 "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" 2.9630591476013195 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.8772749172470355 "source-unit" "angstrom" } "c" { "source-value" 4.788479265060598 "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" } } ]