Element = Lattice = Model = Element: K Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_K__MO_749732139672_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: -0.826578 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [ 4.77154252] Tmp Energy: -0.826578074955 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.826578 Iterations: 39 Function evaluations: 86 Tmp Lattice Constants: [ 4.77154252] Tmp Energy: -0.826578074955 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.826578 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [ 4.77154243] Tmp Energy: -0.826578074955 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.826578 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [ 4.77154248] Tmp Energy: -0.826578074955 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.826578 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [ 4.7715425] Tmp Energy: -0.826578074955 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.7715425223112158, 6.2335170483493849] Optimization terminated successfully. Current function value: -0.827180 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [ 4.73242248 7.92069456] Tmp Energy: -0.827180107847 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.7715425223112158, 6.6231118638712214] Optimization terminated successfully. Current function value: -0.827180 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [ 4.7324225 7.9206949] Tmp Energy: -0.827180107847 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.7715425223112158, 7.0127066793930579] Optimization terminated successfully. Current function value: -0.827180 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [ 4.7324225 7.9206949] Tmp Energy: -0.827180107847 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.7715425223112158, 7.4023014949148944] Optimization terminated successfully. Current function value: -0.827180 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [ 4.73242246 7.92069502] Tmp Energy: -0.827180107847 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.7715425223112158, 7.7918963104367309] Optimization terminated successfully. Current function value: -0.827180 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [ 4.73242251 7.92069501] Tmp Energy: -0.827180107847 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.7715425223112158, 8.1814911259585674] Optimization terminated successfully. Current function value: -0.827180 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [ 4.73242251 7.92069476] Tmp Energy: -0.827180107847 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.7715425223112158, 8.5710859414804048] Optimization terminated successfully. Current function value: -0.827180 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [ 4.73242249 7.92069476] Tmp Energy: -0.827180107847 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.7715425223112158, 8.9606807570022404] Optimization terminated successfully. Current function value: -0.827180 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [ 4.73242252 7.92069483] Tmp Energy: -0.827180107847 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.7715425223112158, 9.350275572524076] Optimization terminated successfully. Current function value: -0.827180 Iterations: 79 Function evaluations: 167 Tmp Lattice Constants: [ 4.73242252 7.920695 ] Tmp Energy: -0.827180107847 -------- Lattice Constants: [ 4.7324225 7.9206949] Energy: -0.827180107847 Lattice Constants: 4.73242249727 7.92069489569 [ { "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" 4.7324224972733795 "source-unit" "angstrom" } "c" { "source-value" 7.9206948956916401 "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" 0.82718010784741836 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "K" "K" ] } "a" { "source-value" 4.7324224972733795 "source-unit" "angstrom" } "c" { "source-value" 7.9206948956916401 "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" } } ]