Element = Lattice = Model = Element: Hg 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: -0.605999 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [3.26400453] Tmp Energy: -0.6059992633067811 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.605999 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.26400454] Tmp Energy: -0.6059992633067817 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.605999 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.26400454] Tmp Energy: -0.605999263306782 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.605999 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.26400454] Tmp Energy: -0.6059992633067814 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.605999 Iterations: 33 Function evaluations: 68 Tmp Lattice Constants: [3.26400453] Tmp Energy: -0.6059992633067818 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.2640045403968543, 4.264077675786569] Optimization terminated successfully. Current function value: -0.605999 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.26400454 5.33009711] Tmp Energy: -0.6059992633067821 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.2640045403968543, 4.530582530523229] Optimization terminated successfully. Current function value: -0.605999 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [3.26400453 5.33009712] Tmp Energy: -0.6059992633067819 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.2640045403968543, 4.79708738525989] Optimization terminated successfully. Current function value: -0.605999 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [3.26400453 5.3300971 ] Tmp Energy: -0.6059992633067819 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.2640045403968543, 5.0635922399965505] Optimization terminated successfully. Current function value: -0.605999 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [3.26400454 5.33009708] Tmp Energy: -0.6059992633067821 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.2640045403968543, 5.330097094733211] Optimization terminated successfully. Current function value: -0.605999 Iterations: 63 Function evaluations: 139 Tmp Lattice Constants: [3.26400454 5.3300971 ] Tmp Energy: -0.6059992633067824 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.2640045403968543, 5.596601949469871] Optimization terminated successfully. Current function value: -0.605999 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [3.26400454 5.33009709] Tmp Energy: -0.6059992633067826 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.2640045403968543, 5.863106804206533] Optimization terminated successfully. Current function value: -0.605999 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.26400453 5.3300971 ] Tmp Energy: -0.6059992633067821 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.2640045403968543, 6.129611658943192] Optimization terminated successfully. Current function value: -0.605999 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.26400455 5.33009707] Tmp Energy: -0.6059992633067814 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.2640045403968543, 6.396116513679853] Optimization terminated successfully. Current function value: -0.605999 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [3.26400453 5.33009711] Tmp Energy: -0.6059992633067821 -------- Lattice Constants: [3.26400454 5.33009709] Energy: -0.6059992633067826 Lattice Constants: 3.2640045380654117 5.330097086575805 [ { "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" [ "Hg" "Hg" ] } "a" { "source-value" 3.2640045380654117 "source-unit" "angstrom" } "c" { "source-value" 5.330097086575805 "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" 0.6059992633067826 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Hg" "Hg" ] } "a" { "source-value" 3.2640045380654117 "source-unit" "angstrom" } "c" { "source-value" 5.330097086575805 "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" } } ]