Element = Lattice = Model = Element: Cu Lattice: hcp Model: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Cu__MO_396616545191_000 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: -3.506390 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.53987315] Tmp Energy: -3.506389510153684 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.506390 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.53987314] Tmp Energy: -3.5063895101536793 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.506390 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.53987315] Tmp Energy: -3.506389510153685 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.506390 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.53987315] Tmp Energy: -3.506389510153689 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.506390 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.53987316] Tmp Energy: -3.5063895101536935 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.539873156696557, 3.3180763974925593] Optimization terminated successfully. Current function value: -3.506393 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.540617 4.14442736] Tmp Energy: -3.5063932431847795 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.539873156696557, 3.525456172335844] Optimization terminated successfully. Current function value: -3.506393 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.54061698 4.14442749] Tmp Energy: -3.5063932431847853 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.539873156696557, 3.732835947179129] Optimization terminated successfully. Current function value: -3.506393 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.540617 4.14442742] Tmp Energy: -3.506393243184785 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.539873156696557, 3.9402157220224137] Optimization terminated successfully. Current function value: -3.506393 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.54061705 4.14442742] Tmp Energy: -3.5063932431847684 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.539873156696557, 4.147595496865699] Optimization terminated successfully. Current function value: -3.506393 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.54061701 4.14442738] Tmp Energy: -3.5063932431847804 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.539873156696557, 4.354975271708984] Optimization terminated successfully. Current function value: -3.506393 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.54061698 4.14442751] Tmp Energy: -3.506393243184781 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.539873156696557, 4.562355046552269] Optimization terminated successfully. Current function value: -3.506393 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.54061698 4.14442743] Tmp Energy: -3.5063932431847844 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.539873156696557, 4.769734821395553] Optimization terminated successfully. Current function value: -3.506393 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.54061697 4.14442748] Tmp Energy: -3.5063932431847826 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.539873156696557, 4.977114596238838] Optimization terminated successfully. Current function value: -3.506393 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.54061699 4.14442739] Tmp Energy: -3.506393243184779 -------- Lattice Constants: [2.54061698 4.14442749] Energy: -3.5063932431847853 Lattice Constants: 2.5406169760207007 4.144427492704337 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.5406169760207007 "source-unit" "angstrom" } "c" { "source-value" 4.144427492704337 "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" 3.5063932431847853 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5406169760207007 "source-unit" "angstrom" } "c" { "source-value" 4.144427492704337 "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" } } ]