Element = Lattice = Model = Element: Ag Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ag__MO_861893969202_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: -2.886280 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [ 2.89892765] Tmp Energy: -2.88628009827 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.886280 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.89892764] Tmp Energy: -2.88628009827 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.886280 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.89892766] Tmp Energy: -2.88628009827 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.886280 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [ 2.89892768] Tmp Energy: -2.88628009827 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.886280 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 2.89892766] Tmp Energy: -2.88628009827 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8989276643842468, 3.7871432421224576] Optimization terminated successfully. Current function value: -2.895701 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [ 2.86353256 4.84305124] Tmp Energy: -2.89570111036 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8989276643842468, 4.0238396947551109] Optimization terminated successfully. Current function value: -2.895701 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [ 2.86353257 4.84305127] Tmp Energy: -2.89570111036 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8989276643842468, 4.2605361473877652] Optimization terminated successfully. Current function value: -2.895701 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [ 2.8635326 4.84305125] Tmp Energy: -2.89570111036 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8989276643842468, 4.4972326000204186] Optimization terminated successfully. Current function value: -2.895701 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [ 2.86353258 4.84305124] Tmp Energy: -2.89570111036 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8989276643842468, 4.733929052653072] Optimization terminated successfully. Current function value: -2.895701 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [ 2.86353258 4.84305125] Tmp Energy: -2.89570111036 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8989276643842468, 4.9706255052857253] Optimization terminated successfully. Current function value: -2.895701 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [ 2.86353256 4.84305129] Tmp Energy: -2.89570111036 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8989276643842468, 5.2073219579183796] Optimization terminated successfully. Current function value: -2.895701 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [ 2.86353256 4.84305119] Tmp Energy: -2.89570111036 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8989276643842468, 5.4440184105510321] Optimization terminated successfully. Current function value: -2.895701 Iterations: 69 Function evaluations: 155 Tmp Lattice Constants: [ 2.86353256 4.84305123] Tmp Energy: -2.89570111036 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8989276643842468, 5.6807148631836863] Optimization terminated successfully. Current function value: -2.895701 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 2.86353255 4.84305124] Tmp Energy: -2.89570111036 -------- Lattice Constants: [ 2.86353257 4.84305127] Energy: -2.89570111036 Lattice Constants: 2.86353257337 4.84305126621 [ { "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" 2.8635325733661512 "source-unit" "angstrom" } "c" { "source-value" 4.8430512662120231 "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" 2.8957011103583548 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.8635325733661512 "source-unit" "angstrom" } "c" { "source-value" 4.8430512662120231 "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" } } ]