Element = Lattice = Model = Element: Te Lattice: hcp Model: SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_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: -2.054353 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [3.52788429] Tmp Energy: -2.0543534553444243 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.054353 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.52788429] Tmp Energy: -2.0543534553444225 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.054353 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.5278843] Tmp Energy: -2.054353455344421 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.054353 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.5278843] Tmp Energy: -2.0543534553444225 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.054353 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.52788429] Tmp Energy: -2.0543534553444216 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.5278842922300138, 4.6088087400230995] Optimization terminated successfully. Current function value: -2.054353 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [3.52788428 5.76101097] Tmp Energy: -2.0543534553444234 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.5278842922300138, 4.896859286274543] Optimization terminated successfully. Current function value: -2.054353 Iterations: 79 Function evaluations: 169 Tmp Lattice Constants: [3.52788428 5.76101093] Tmp Energy: -2.0543534553444225 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.5278842922300138, 5.184909832525986] Optimization terminated successfully. Current function value: -2.054353 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [3.5278843 5.76101095] Tmp Energy: -2.0543534553444203 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.5278842922300138, 5.4729603787774295] Optimization terminated successfully. Current function value: -2.054353 Iterations: 69 Function evaluations: 143 Tmp Lattice Constants: [3.52788429 5.76101091] Tmp Energy: -2.0543534553444216 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.5278842922300138, 5.761010925028874] Optimization terminated successfully. Current function value: -2.054353 Iterations: 63 Function evaluations: 137 Tmp Lattice Constants: [3.52788429 5.76101093] Tmp Energy: -2.0543534553444225 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.5278842922300138, 6.049061471280318] Optimization terminated successfully. Current function value: -2.054353 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [3.52788428 5.76101096] Tmp Energy: -2.054353455344422 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.5278842922300138, 6.337112017531761] Optimization terminated successfully. Current function value: -2.054353 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.5278843 5.76101094] Tmp Energy: -2.0543534553444216 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.5278842922300138, 6.625162563783205] Optimization terminated successfully. Current function value: -2.054353 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.52788429 5.7610109 ] Tmp Energy: -2.0543534553444216 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.5278842922300138, 6.913213110034648] Optimization terminated successfully. Current function value: -2.054353 Iterations: 75 Function evaluations: 162 Tmp Lattice Constants: [3.52788428 5.76101094] Tmp Energy: -2.054353455344422 -------- Lattice Constants: [3.52788428 5.76101097] Energy: -2.0543534553444234 Lattice Constants: 3.5278842756450395 5.761010970102102 [ { "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" [ "Te" "Te" ] } "a" { "source-value" 3.5278842756450395 "source-unit" "angstrom" } "c" { "source-value" 5.761010970102102 "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" 2.0543534553444234 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Te" "Te" ] } "a" { "source-value" 3.5278842756450395 "source-unit" "angstrom" } "c" { "source-value" 5.761010970102102 "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" } } ]