Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_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: 36 Function evaluations: 78 Tmp Lattice Constants: [2.8871796] Tmp Energy: -3.330169149387291 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.330169 Iterations: 35 Function evaluations: 79 Tmp Lattice Constants: [2.88717967] Tmp Energy: -3.330169149387284 -------- 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: [2.88717963] Tmp Energy: -3.3301691493872823 -------- 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: 69 Tmp Lattice Constants: [2.88717965] Tmp Energy: -3.330169149387279 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.330169 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.8871796] Tmp Energy: -3.330169149387287 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8871796004474177, 3.7717956356633517] Optimization terminated successfully. Current function value: -3.338431 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.83574362 4.89830283] Tmp Energy: -3.3384305622559505 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8871796004474177, 4.007532862892311] Optimization terminated successfully. Current function value: -3.338431 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.83574363 4.89830283] Tmp Energy: -3.338430562255955 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8871796004474177, 4.24327009012127] Optimization terminated successfully. Current function value: -3.338431 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.83574365 4.89830266] Tmp Energy: -3.3384305622559483 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8871796004474177, 4.47900731735023] Optimization terminated successfully. Current function value: -3.338431 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.83574362 4.89830275] Tmp Energy: -3.338430562255951 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8871796004474177, 4.714744544579189] Optimization terminated successfully. Current function value: -3.338431 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.83574371 4.89830294] Tmp Energy: -3.3384305622559354 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8871796004474177, 4.950481771808149] Optimization terminated successfully. Current function value: -3.338431 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.83574366 4.89830278] Tmp Energy: -3.3384305622559594 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8871796004474177, 5.186218999037108] Optimization terminated successfully. Current function value: -3.338431 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.83574364 4.89830282] Tmp Energy: -3.3384305622559607 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8871796004474177, 5.421956226266067] Optimization terminated successfully. Current function value: -3.338431 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.83574364 4.8983029 ] Tmp Energy: -3.338430562255954 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8871796004474177, 5.657693453495027] Optimization terminated successfully. Current function value: -3.338431 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.83574361 4.89830284] Tmp Energy: -3.3384305622559514 -------- Lattice Constants: [2.83574364 4.89830282] Energy: -3.3384305622559607 Lattice Constants: 2.8357436438731685 4.898302817036814 [ { "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" 2.8357436438731685 "source-unit" "angstrom" } "c" { "source-value" 4.898302817036814 "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" 3.3384305622559607 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8357436438731685 "source-unit" "angstrom" } "c" { "source-value" 4.898302817036814 "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" } } ]