Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004 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: -3.332940 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.89756432] Tmp Energy: -3.3329398446 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.332940 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.8975643] Tmp Energy: -3.3329398446 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.332940 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.89756432] Tmp Energy: -3.3329398446 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.332940 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.89756424] Tmp Energy: -3.3329398446 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.332940 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.89756426] Tmp Energy: -3.3329398446 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8975643013138326, 3.7853621520655674] Optimization terminated successfully. Current function value: -3.337990 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.855712 4.88385103] Tmp Energy: -3.33799000399 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8975643013138326, 4.021947286569665] Optimization terminated successfully. Current function value: -3.337990 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [2.85571205 4.88385104] Tmp Energy: -3.33799000399 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8975643013138326, 4.258532421073763] Optimization terminated successfully. Current function value: -3.337990 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.85571203 4.88385107] Tmp Energy: -3.33799000399 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8975643013138326, 4.495117555577861] Optimization terminated successfully. Current function value: -3.337990 Iterations: 65 Function evaluations: 147 Tmp Lattice Constants: [2.85571205 4.88385088] Tmp Energy: -3.33799000399 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8975643013138326, 4.731702690081959] Optimization terminated successfully. Current function value: -3.337990 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.85571202 4.88385107] Tmp Energy: -3.33799000399 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8975643013138326, 4.968287824586057] Optimization terminated successfully. Current function value: -3.337990 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.85571203 4.88385079] Tmp Energy: -3.33799000399 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8975643013138326, 5.204872959090156] Optimization terminated successfully. Current function value: -3.337990 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.85571206 4.88385099] Tmp Energy: -3.33799000399 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8975643013138326, 5.441458093594252] Optimization terminated successfully. Current function value: -3.337990 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.85571202 4.88385114] Tmp Energy: -3.33799000399 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8975643013138326, 5.678043228098351] Optimization terminated successfully. Current function value: -3.337990 Iterations: 71 Function evaluations: 159 Tmp Lattice Constants: [2.85571204 4.88385107] Tmp Energy: -3.33799000399 -------- Lattice Constants: [2.85571206 4.88385099] Energy: -3.33799000399 Lattice Constants: 2.85571206026 4.88385099206 [ { "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" 2.8557120602623822 "source-unit" "angstrom" } "c" { "source-value" 4.883850992062028 "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" 3.3379900039937325 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8557120602623822 "source-unit" "angstrom" } "c" { "source-value" 4.883850992062028 "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" } } ]