Element = Lattice = Model = Element: Cd Lattice: hcp Model: Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 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: -1.173902 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.96280031] Tmp Energy: -1.173901901764245 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.173902 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.96280029] Tmp Energy: -1.1739019017642311 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.173902 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.96280031] Tmp Energy: -1.1739019017642465 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.173902 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.96280031] Tmp Energy: -1.1739019017642645 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.173902 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.96280033] Tmp Energy: -1.1739019017642391 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.962800313933985, 3.870586122077908] Optimization terminated successfully. Current function value: -1.173952 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.96681296 4.82464347] Tmp Energy: -1.1739524655228555 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.962800313933985, 4.112497754707777] Optimization terminated successfully. Current function value: -1.173952 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.96681293 4.82464354] Tmp Energy: -1.1739524655228475 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.962800313933985, 4.354409387337646] Optimization terminated successfully. Current function value: -1.173952 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [2.966813 4.82464346] Tmp Energy: -1.1739524655228581 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.962800313933985, 4.596321019967515] Optimization terminated successfully. Current function value: -1.173952 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.96681301 4.82464344] Tmp Energy: -1.1739524655228482 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.962800313933985, 4.838232652597385] Optimization terminated successfully. Current function value: -1.173952 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.96681298 4.82464341] Tmp Energy: -1.1739524655228515 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.962800313933985, 5.080144285227254] Optimization terminated successfully. Current function value: -1.173952 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.96681295 4.82464351] Tmp Energy: -1.1739524655228561 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.962800313933985, 5.322055917857123] Optimization terminated successfully. Current function value: -1.173952 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.96681296 4.82464346] Tmp Energy: -1.1739524655228497 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.962800313933985, 5.563967550486992] Optimization terminated successfully. Current function value: -1.173952 Iterations: 79 Function evaluations: 161 Tmp Lattice Constants: [2.96681297 4.82464347] Tmp Energy: -1.1739524655228537 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.962800313933985, 5.805879183116861] Optimization terminated successfully. Current function value: -1.173952 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.96681301 4.82464349] Tmp Energy: -1.1739524655228624 -------- Lattice Constants: [2.96681301 4.82464349] Energy: -1.1739524655228624 Lattice Constants: 2.9668130050383006 4.824643488962133 [ { "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" 2.9668130050383006 "source-unit" "angstrom" } "c" { "source-value" 4.824643488962133 "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" 1.1739524655228624 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cd" "Cd" ] } "a" { "source-value" 2.9668130050383006 "source-unit" "angstrom" } "c" { "source-value" 4.824643488962133 "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" } } ]