Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 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: -3.735398 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.95551512] Tmp Energy: -3.735398258300565 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.735398 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.95551513] Tmp Energy: -3.735398258300566 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.735398 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.95551516] Tmp Energy: -3.7353982583005636 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.735398 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.95551514] Tmp Energy: -3.735398258300564 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.735398 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.95551513] Tmp Energy: -3.735398258300564 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9555151307024055, 3.8610687985578807] Optimization terminated successfully. Current function value: -3.739361 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [3.02988629 4.65580802] Tmp Energy: -3.7393613104170362 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9555151307024055, 4.102385598467748] Optimization terminated successfully. Current function value: -3.739361 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [3.02988631 4.65580802] Tmp Energy: -3.7393613104170367 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9555151307024055, 4.343702398377616] Optimization terminated successfully. Current function value: -3.739361 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.02988636 4.65580792] Tmp Energy: -3.7393613104170362 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9555151307024055, 4.585019198287483] Optimization terminated successfully. Current function value: -3.739361 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [3.02988629 4.65580798] Tmp Energy: -3.7393613104170376 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9555151307024055, 4.826335998197351] Optimization terminated successfully. Current function value: -3.739361 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [3.02988634 4.65580801] Tmp Energy: -3.7393613104170362 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9555151307024055, 5.067652798107218] Optimization terminated successfully. Current function value: -3.739361 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [3.02988629 4.65580803] Tmp Energy: -3.7393613104170376 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9555151307024055, 5.308969598017086] Optimization terminated successfully. Current function value: -3.739361 Iterations: 73 Function evaluations: 161 Tmp Lattice Constants: [3.02988635 4.65580802] Tmp Energy: -3.7393613104170367 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9555151307024055, 5.550286397926953] Optimization terminated successfully. Current function value: -3.739361 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.02988628 4.6558081 ] Tmp Energy: -3.7393613104170367 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9555151307024055, 5.791603197836821] Optimization terminated successfully. Current function value: -3.739361 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.02988636 4.65580798] Tmp Energy: -3.739361310417034 -------- Lattice Constants: [3.02988629 4.65580798] Energy: -3.7393613104170376 Lattice Constants: 3.0298862931902297 4.655807978175837 [ { "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" 3.0298862931902297 "source-unit" "angstrom" } "c" { "source-value" 4.655807978175837 "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" 3.7393613104170376 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 3.0298862931902297 "source-unit" "angstrom" } "c" { "source-value" 4.655807978175837 "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" } } ]