Element = Lattice = Model = Element: K Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_K__MO_836927321152_001 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: -0.932320 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [ 4.64188215] Tmp Energy: -0.932319766067 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.932320 Iterations: 40 Function evaluations: 87 Tmp Lattice Constants: [ 4.64188224] Tmp Energy: -0.932319766067 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.932320 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [ 4.6418823] Tmp Energy: -0.932319766067 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.932320 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [ 4.64188234] Tmp Energy: -0.932319766067 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.932320 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [ 4.64188228] Tmp Energy: -0.932319766067 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.6418822367559196, 6.0641295606085661] Optimization terminated successfully. Current function value: -0.933128 Iterations: 71 Function evaluations: 161 Tmp Lattice Constants: [ 4.59690893 7.72570524] Tmp Energy: -0.933128345959 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.6418822367559196, 6.4431376581466004] Optimization terminated successfully. Current function value: -0.933128 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [ 4.59690887 7.72570484] Tmp Energy: -0.933128345959 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.6418822367559196, 6.8221457556846365] Optimization terminated successfully. Current function value: -0.933128 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [ 4.59690903 7.72570526] Tmp Energy: -0.933128345959 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.6418822367559196, 7.2011538532226709] Optimization terminated successfully. Current function value: -0.933128 Iterations: 61 Function evaluations: 140 Tmp Lattice Constants: [ 4.59690891 7.7257053 ] Tmp Energy: -0.933128345959 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.6418822367559196, 7.580161950760707] Optimization terminated successfully. Current function value: -0.933128 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [ 4.59690879 7.72570515] Tmp Energy: -0.933128345959 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.6418822367559196, 7.9591700482987431] Optimization terminated successfully. Current function value: -0.933128 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [ 4.596909 7.72570523] Tmp Energy: -0.933128345959 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.6418822367559196, 8.3381781458367783] Optimization terminated successfully. Current function value: -0.933128 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [ 4.59690902 7.72570499] Tmp Energy: -0.933128345959 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.6418822367559196, 8.7171862433748117] Optimization terminated successfully. Current function value: -0.933128 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [ 4.59690888 7.7257055 ] Tmp Energy: -0.933128345959 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.6418822367559196, 9.0961943409128487] Optimization terminated successfully. Current function value: -0.933128 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [ 4.59690887 7.72570513] Tmp Energy: -0.933128345959 -------- Lattice Constants: [ 4.59690893 7.72570524] Energy: -0.933128345959 Lattice Constants: 4.59690893442 7.72570523705 [ { "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" [ "K" "K" ] } "a" { "source-value" 4.5969089344202079 "source-unit" "angstrom" } "c" { "source-value" 7.7257052370495298 "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" 0.93312834595852279 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "K" "K" ] } "a" { "source-value" 4.5969089344202079 "source-unit" "angstrom" } "c" { "source-value" 7.7257052370495298 "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" } } ]