Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005 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: -3.330169 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.88717963] Tmp Energy: -3.3301691484844755 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.330169 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.8871797] Tmp Energy: -3.3301691484844933 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.330169 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.88717969] Tmp Energy: -3.330169148484479 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.330169 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.88717968] Tmp Energy: -3.330169148484475 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.330169 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.88717964] Tmp Energy: -3.3301691484844707 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8871797012165192, 3.771795767307555] Optimization terminated successfully. Current function value: -3.338431 Iterations: 82 Function evaluations: 173 Tmp Lattice Constants: [2.83574359 4.89830287] Tmp Energy: -3.3384305630197417 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8871797012165192, 4.007533002764276] Optimization terminated successfully. Current function value: -3.338431 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.83574359 4.89830294] Tmp Energy: -3.3384305630197426 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8871797012165192, 4.243270238220999] Optimization terminated successfully. Current function value: -3.338431 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [2.83574361 4.89830282] Tmp Energy: -3.338430563019748 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8871797012165192, 4.479007473677721] Optimization terminated successfully. Current function value: -3.338431 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.83574366 4.89830294] Tmp Energy: -3.3384305630197257 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8871797012165192, 4.714744709134443] Optimization terminated successfully. Current function value: -3.338431 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.83574359 4.89830281] Tmp Energy: -3.338430563019735 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8871797012165192, 4.950481944591165] Optimization terminated successfully. Current function value: -3.338431 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.83574358 4.89830289] Tmp Energy: -3.3384305630197355 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8871797012165192, 5.186219180047888] Optimization terminated successfully. Current function value: -3.338431 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.83574362 4.89830271] Tmp Energy: -3.3384305630197333 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8871797012165192, 5.421956415504609] Optimization terminated successfully. Current function value: -3.338431 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.83574359 4.89830287] Tmp Energy: -3.338430563019737 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8871797012165192, 5.657693650961332] Optimization terminated successfully. Current function value: -3.338431 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [2.83574362 4.89830282] Tmp Energy: -3.3384305630197373 -------- Lattice Constants: [2.83574361 4.89830282] Energy: -3.338430563019748 Lattice Constants: 2.8357436144990804 4.898302822463364 [ { "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" [ "Al" "Al" ] } "a" { "source-value" 2.8357436144990804 "source-unit" "angstrom" } "c" { "source-value" 4.898302822463364 "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" 3.338430563019748 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8357436144990804 "source-unit" "angstrom" } "c" { "source-value" 4.898302822463364 "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" } } ]