Element = Lattice = Model = Element: Zn Lattice: hcp Model: Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_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: -1.544275 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.85168856] Tmp Energy: -1.5442747905234369 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.544275 Iterations: 36 Function evaluations: 82 Tmp Lattice Constants: [2.85168855] Tmp Energy: -1.5442747905233816 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.544275 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.85168819] Tmp Energy: -1.544274790523199 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.544275 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.85168855] Tmp Energy: -1.5442747905236351 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.544275 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.85168844] Tmp Energy: -1.5442747905235092 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8516885502845986, 3.72543032188499] Optimization terminated successfully. Current function value: -1.548163 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.82801688 4.75443737] Tmp Energy: -1.548163280023621 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8516885502845986, 3.9582697170028016] Optimization terminated successfully. Current function value: -1.548163 Iterations: 69 Function evaluations: 156 Tmp Lattice Constants: [2.82801706 4.75443706] Tmp Energy: -1.5481632800231395 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8516885502845986, 4.191109112120614] Optimization terminated successfully. Current function value: -1.548163 Iterations: 68 Function evaluations: 152 Tmp Lattice Constants: [2.8280167 4.75443643] Tmp Energy: -1.5481632800236138 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8516885502845986, 4.423948507238425] Optimization terminated successfully. Current function value: -1.548163 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.82801691 4.75443695] Tmp Energy: -1.5481632800236085 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8516885502845986, 4.656787902356237] Optimization terminated successfully. Current function value: -1.548163 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.82801736 4.75443628] Tmp Energy: -1.5481632800224545 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8516885502845986, 4.88962729747405] Optimization terminated successfully. Current function value: -1.548163 Iterations: 65 Function evaluations: 149 Tmp Lattice Constants: [2.82801656 4.75443737] Tmp Energy: -1.5481632800235154 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8516885502845986, 5.122466692591861] Optimization terminated successfully. Current function value: -1.548163 Iterations: 69 Function evaluations: 155 Tmp Lattice Constants: [2.82801659 4.75443639] Tmp Energy: -1.548163280023422 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8516885502845986, 5.355306087709672] Optimization terminated successfully. Current function value: -1.548163 Iterations: 67 Function evaluations: 157 Tmp Lattice Constants: [2.82801693 4.75443689] Tmp Energy: -1.5481632800235083 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8516885502845986, 5.588145482827485] Optimization terminated successfully. Current function value: -1.548163 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.82801699 4.75443726] Tmp Energy: -1.5481632800234 -------- Lattice Constants: [2.82801688 4.75443737] Energy: -1.548163280023621 Lattice Constants: 2.8280168839046267 4.754437368305269 [ { "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" [ "Zn" "Zn" ] } "a" { "source-value" 2.8280168839046267 "source-unit" "angstrom" } "c" { "source-value" 4.754437368305269 "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" 1.548163280023621 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zn" "Zn" ] } "a" { "source-value" 2.8280168839046267 "source-unit" "angstrom" } "c" { "source-value" 4.754437368305269 "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" } } ]