Element = Lattice = Model = Element: Ca Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ca__MO_887105884651_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: -1.675861 Iterations: 40 Function evaluations: 84 Tmp Lattice Constants: [ 3.9847586] Tmp Energy: -1.67586056419 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.675861 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [ 3.9847586] Tmp Energy: -1.67586056419 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.675861 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [ 3.98475862] Tmp Energy: -1.67586056419 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.675861 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [ 3.98475858] Tmp Energy: -1.67586056419 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.675861 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [ 3.98475855] Tmp Energy: -1.67586056419 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.9847585773095542, 5.20566680671309] Optimization terminated successfully. Current function value: -1.679281 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [ 3.94124239 6.65250261] Tmp Energy: -1.67928108677 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.9847585773095542, 5.5310209821326568] Optimization terminated successfully. Current function value: -1.679281 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [ 3.94124244 6.65250283] Tmp Energy: -1.67928108677 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.9847585773095542, 5.8563751575522254] Optimization terminated successfully. Current function value: -1.679281 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [ 3.94124242 6.65250287] Tmp Energy: -1.67928108677 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.9847585773095542, 6.1817293329717931] Optimization terminated successfully. Current function value: -1.679281 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [ 3.94124239 6.65250273] Tmp Energy: -1.67928108677 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.9847585773095542, 6.5070835083913616] Optimization terminated successfully. Current function value: -1.679281 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [ 3.94124242 6.65250271] Tmp Energy: -1.67928108677 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.9847585773095542, 6.8324376838109302] Optimization terminated successfully. Current function value: -1.679281 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [ 3.94124241 6.65250282] Tmp Energy: -1.67928108677 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.9847585773095542, 7.1577918592304988] Optimization terminated successfully. Current function value: -1.679281 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [ 3.94124238 6.65250272] Tmp Energy: -1.67928108677 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.9847585773095542, 7.4831460346500656] Optimization terminated successfully. Current function value: -1.679281 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [ 3.9412424 6.65250279] Tmp Energy: -1.67928108677 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.9847585773095542, 7.8085002100696332] Optimization terminated successfully. Current function value: -1.679281 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [ 3.94124238 6.65250272] Tmp Energy: -1.67928108677 -------- Lattice Constants: [ 3.9412424 6.65250279] Energy: -1.67928108677 Lattice Constants: 3.94124240248 6.65250278922 [ { "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" [ "Ca" "Ca" ] } "a" { "source-value" 3.9412424024798196 "source-unit" "angstrom" } "c" { "source-value" 6.6525027892245916 "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" 1.6792810867699592 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ca" "Ca" ] } "a" { "source-value" 3.9412424024798196 "source-unit" "angstrom" } "c" { "source-value" 6.6525027892245916 "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" } } ]