Element = Lattice = Model = Element: Se Lattice: hcp Model: Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000 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: -2.087417 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.28465747] Tmp Energy: -2.0874166713002653 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.087417 Iterations: 37 Function evaluations: 83 Tmp Lattice Constants: [3.28465761] Tmp Energy: -2.08741667130027 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.087417 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.28465775] Tmp Energy: -2.087416671300745 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.087417 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [3.28465776] Tmp Energy: -2.0874166713011886 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.087417 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [3.28465776] Tmp Energy: -2.087416671301189 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.284657764434815, 4.291058934685976] Optimization terminated successfully. Current function value: -2.115915 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [4.13628721 3.77909412] Tmp Energy: -2.1159147101705607 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.284657764434815, 4.559250118103849] Optimization terminated successfully. Current function value: -2.115915 Iterations: 79 Function evaluations: 168 Tmp Lattice Constants: [4.1362872 3.77909406] Tmp Energy: -2.115914710170571 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.284657764434815, 4.827441301521723] Optimization terminated successfully. Current function value: -2.217245 Iterations: 76 Function evaluations: 165 Tmp Lattice Constants: [3.12745148 6.27286232] Tmp Energy: -2.2172454212377404 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.284657764434815, 5.095632484939596] Optimization terminated successfully. Current function value: -2.217245 Iterations: 74 Function evaluations: 167 Tmp Lattice Constants: [3.12745152 6.27286163] Tmp Energy: -2.2172454212378874 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.284657764434815, 5.36382366835747] Optimization terminated successfully. Current function value: -2.217245 Iterations: 75 Function evaluations: 165 Tmp Lattice Constants: [3.12745041 6.27286321] Tmp Energy: -2.2172454212357677 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.284657764434815, 5.6320148517753434] Optimization terminated successfully. Current function value: -2.217245 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [3.12745089 6.27286253] Tmp Energy: -2.2172454212380455 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.284657764434815, 5.900206035193217] Optimization terminated successfully. Current function value: -2.217245 Iterations: 66 Function evaluations: 149 Tmp Lattice Constants: [3.12745125 6.2728659 ] Tmp Energy: -2.217245421237149 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.284657764434815, 6.16839721861109] Optimization terminated successfully. Current function value: -2.217245 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [3.12745141 6.27286204] Tmp Energy: -2.217245421238259 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.284657764434815, 6.436588402028963] Optimization terminated successfully. Current function value: -2.217245 Iterations: 67 Function evaluations: 152 Tmp Lattice Constants: [3.12745092 6.27286818] Tmp Energy: -2.21724542123607 -------- Lattice Constants: [3.12745141 6.27286204] Energy: -2.217245421238259 Lattice Constants: 3.127451408234639 6.272862037020264 [ { "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" [ "Se" "Se" ] } "a" { "source-value" 3.127451408234639 "source-unit" "angstrom" } "c" { "source-value" 6.272862037020264 "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" 2.217245421238259 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Se" "Se" ] } "a" { "source-value" 3.127451408234639 "source-unit" "angstrom" } "c" { "source-value" 6.272862037020264 "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" } } ]