Element = Lattice = Model = Element: Ti Lattice: hcp Model: EAM_Dynamo_Zope_Mishin_TiAl__MO_117656786760_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: -4.773831 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.9094106] Tmp Energy: -4.77383125845 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.773831 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.90941059] Tmp Energy: -4.77383125845 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.773831 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.90941061] Tmp Energy: -4.77383125845 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.773831 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.9094106] Tmp Energy: -4.77383125845 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.773831 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.90941059] Tmp Energy: -4.77383125845 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9094105977565072, 3.8008380889329274] Optimization terminated successfully. Current function value: -4.778659 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.88107222 4.86086342] Tmp Energy: -4.77865937577 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9094105977565072, 4.038390469491235] Optimization terminated successfully. Current function value: -4.778659 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.88107223 4.86086343] Tmp Energy: -4.77865937577 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9094105977565072, 4.275942850049543] Optimization terminated successfully. Current function value: -4.778659 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.88107223 4.86086348] Tmp Energy: -4.77865937577 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9094105977565072, 4.513495230607851] Optimization terminated successfully. Current function value: -4.778659 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.88107224 4.86086341] Tmp Energy: -4.77865937577 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9094105977565072, 4.751047611166159] Optimization terminated successfully. Current function value: -4.778659 Iterations: 63 Function evaluations: 138 Tmp Lattice Constants: [2.88107224 4.86086345] Tmp Energy: -4.77865937577 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9094105977565072, 4.988599991724468] Optimization terminated successfully. Current function value: -4.778659 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.88107224 4.86086337] Tmp Energy: -4.77865937577 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9094105977565072, 5.226152372282775] Optimization terminated successfully. Current function value: -4.778659 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.88107225 4.86086342] Tmp Energy: -4.77865937577 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9094105977565072, 5.463704752841083] Optimization terminated successfully. Current function value: -4.778659 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.88107222 4.86086343] Tmp Energy: -4.77865937577 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9094105977565072, 5.701257133399391] Optimization terminated successfully. Current function value: -4.778659 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.88107225 4.86086336] Tmp Energy: -4.77865937577 -------- Lattice Constants: [2.88107225 4.86086336] Energy: -4.77865937577 Lattice Constants: 2.88107224552 4.86086336069 [ { "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" [ "Ti" "Ti" ] } "a" { "source-value" 2.881072245524364 "source-unit" "angstrom" } "c" { "source-value" 4.860863360689368 "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" 4.778659375768512 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ti" "Ti" ] } "a" { "source-value" 2.881072245524364 "source-unit" "angstrom" } "c" { "source-value" 4.860863360689368 "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" } } ]