Element = Lattice = Model = Element: Te Lattice: hcp Model: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_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: -2.169001 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.63594336] Tmp Energy: -2.169000974704667 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.169001 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.63594336] Tmp Energy: -2.1690009747046672 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.169001 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.63594336] Tmp Energy: -2.169000974704668 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.169001 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.63594336] Tmp Energy: -2.169000974704667 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.169001 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.63594336] Tmp Energy: -2.1690009747046677 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.635943364817649, 4.74997652131274] Optimization terminated successfully. Current function value: -2.169001 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [3.63594336 5.93747069] Tmp Energy: -2.169000974704666 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.635943364817649, 5.046850053894786] Optimization terminated successfully. Current function value: -2.169001 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.63594335 5.93747069] Tmp Energy: -2.1690009747046672 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.635943364817649, 5.343723586476832] Optimization terminated successfully. Current function value: -2.169001 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [3.63594337 5.93747063] Tmp Energy: -2.169000974704668 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.635943364817649, 5.640597119058878] Optimization terminated successfully. Current function value: -2.169001 Iterations: 66 Function evaluations: 149 Tmp Lattice Constants: [3.63594336 5.93747066] Tmp Energy: -2.1690009747046695 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.635943364817649, 5.937470651640925] Optimization terminated successfully. Current function value: -2.169001 Iterations: 74 Function evaluations: 149 Tmp Lattice Constants: [3.63594337 5.93747061] Tmp Energy: -2.169000974704669 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.635943364817649, 6.234344184222971] Optimization terminated successfully. Current function value: -2.169001 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [3.63594337 5.93747065] Tmp Energy: -2.169000974704669 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.635943364817649, 6.531217716805018] Optimization terminated successfully. Current function value: -2.169001 Iterations: 77 Function evaluations: 157 Tmp Lattice Constants: [3.63594336 5.93747064] Tmp Energy: -2.1690009747046677 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.635943364817649, 6.828091249387063] Optimization terminated successfully. Current function value: -2.169001 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [3.63594336 5.9374707 ] Tmp Energy: -2.1690009747046664 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.635943364817649, 7.124964781969109] Optimization terminated successfully. Current function value: -2.169001 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [3.63594336 5.93747063] Tmp Energy: -2.169000974704668 -------- Lattice Constants: [3.63594336 5.93747066] Energy: -2.1690009747046695 Lattice Constants: 3.63594336081435 5.937470658629891 [ { "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" 3.63594336081435 "source-unit" "angstrom" } "c" { "source-value" 5.937470658629891 "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" 2.1690009747046695 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Te" "Te" ] } "a" { "source-value" 3.63594336081435 "source-unit" "angstrom" } "c" { "source-value" 5.937470658629891 "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" } } ]