Element = Lattice = Model = Element: Cd Lattice: hcp Model: MorseEIP_GuthikondaElliott_2011_AuCd__MO_703849496106_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: -1.221224 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [ 3.00055819] Tmp Energy: -1.22122394961 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.221224 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [ 3.00055822] Tmp Energy: -1.22122394961 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.221224 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 3.00055816] Tmp Energy: -1.22122394961 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.221224 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [ 3.0005582] Tmp Energy: -1.22122394961 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.221224 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [ 3.00055818] Tmp Energy: -1.22122394961 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.0005581958161209, 3.9199128124136466] Optimization terminated successfully. Current function value: -1.226670 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [ 2.96138648 5.02067942] Tmp Energy: -1.22667039056 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.0005581958161209, 4.1649073631894993] Optimization terminated successfully. Current function value: -1.226670 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [ 2.96138651 5.02067935] Tmp Energy: -1.22667039056 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.0005581958161209, 4.4099019139653528] Optimization terminated successfully. Current function value: -1.226670 Iterations: 69 Function evaluations: 156 Tmp Lattice Constants: [ 2.96138648 5.02067956] Tmp Energy: -1.22667039056 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.0005581958161209, 4.6548964647412046] Optimization terminated successfully. Current function value: -1.226670 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [ 2.96138652 5.02067944] Tmp Energy: -1.22667039056 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.0005581958161209, 4.8998910155170581] Optimization terminated successfully. Current function value: -1.226670 Iterations: 63 Function evaluations: 137 Tmp Lattice Constants: [ 2.96138651 5.02067937] Tmp Energy: -1.22667039056 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.0005581958161209, 5.1448855662929116] Optimization terminated successfully. Current function value: -1.226670 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [ 2.96138651 5.02067946] Tmp Energy: -1.22667039056 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.0005581958161209, 5.3898801170687642] Optimization terminated successfully. Current function value: -1.226670 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [ 2.96138656 5.02067936] Tmp Energy: -1.22667039056 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.0005581958161209, 5.634874667844616] Optimization terminated successfully. Current function value: -1.226670 Iterations: 78 Function evaluations: 158 Tmp Lattice Constants: [ 2.96138649 5.02067937] Tmp Energy: -1.22667039056 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.0005581958161209, 5.8798692186204695] Optimization terminated successfully. Current function value: -1.226670 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [ 2.96138653 5.02067929] Tmp Energy: -1.22667039056 -------- Lattice Constants: [ 2.96138652 5.02067944] Energy: -1.22667039056 Lattice Constants: 2.9613865237 5.02067943818 [ { "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" [ "Cd" "Cd" ] } "a" { "source-value" 2.9613865236970645 "source-unit" "angstrom" } "c" { "source-value" 5.0206794381845068 "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" 1.2266703905582745 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cd" "Cd" ] } "a" { "source-value" 2.9613865236970645 "source-unit" "angstrom" } "c" { "source-value" 5.0206794381845068 "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" } } ]