Element = Lattice = Model = Element: Ti Lattice: hcp Model: EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_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: -4.846662 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.92466697] Tmp Energy: -4.846661911042773 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.846662 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.924667] Tmp Energy: -4.846661911042773 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.846662 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.92466698] Tmp Energy: -4.8466619110427756 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.846662 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [2.92466697] Tmp Energy: -4.846661911042773 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.846662 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.92466699] Tmp Energy: -4.846661911042776 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9246669857297087, 3.82076895072081] Optimization terminated successfully. Current function value: -4.850011 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.95274735 4.6808081 ] Tmp Energy: -4.850011364030587 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9246669857297087, 4.05956701014086] Optimization terminated successfully. Current function value: -4.850011 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.95274734 4.68080805] Tmp Energy: -4.850011364030591 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9246669857297087, 4.29836506956091] Optimization terminated successfully. Current function value: -4.850011 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.95274738 4.68080801] Tmp Energy: -4.850011364030589 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9246669857297087, 4.537163128980961] Optimization terminated successfully. Current function value: -4.850011 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.95274735 4.68080805] Tmp Energy: -4.85001136403059 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9246669857297087, 4.775961188401012] Optimization terminated successfully. Current function value: -4.850011 Iterations: 62 Function evaluations: 136 Tmp Lattice Constants: [2.95274737 4.68080805] Tmp Energy: -4.850011364030588 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9246669857297087, 5.014759247821063] Optimization terminated successfully. Current function value: -4.850011 Iterations: 76 Function evaluations: 155 Tmp Lattice Constants: [2.95274736 4.68080802] Tmp Energy: -4.850011364030588 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9246669857297087, 5.253557307241113] Optimization terminated successfully. Current function value: -4.850011 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.95274734 4.68080807] Tmp Energy: -4.850011364030589 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9246669857297087, 5.4923553666611635] Optimization terminated successfully. Current function value: -4.850011 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.95274735 4.68080806] Tmp Energy: -4.85001136403059 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9246669857297087, 5.731153426081214] Optimization terminated successfully. Current function value: -4.850011 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.95274732 4.68080804] Tmp Energy: -4.850011364030588 -------- Lattice Constants: [2.95274734 4.68080805] Energy: -4.850011364030591 Lattice Constants: 2.9527473410090725 4.680808054310021 [ { "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" 2.9527473410090725 "source-unit" "angstrom" } "c" { "source-value" 4.680808054310021 "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" 4.850011364030591 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ti" "Ti" ] } "a" { "source-value" 2.9527473410090725 "source-unit" "angstrom" } "c" { "source-value" 4.680808054310021 "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" } } ]