Element = Lattice = Model = Element: Ga Lattice: hcp Model: Sim_LAMMPS_Polymorphic_NordAlbeErhart_2003_GaN__SM_333071728528_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: -2.651726 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.80915501] Tmp Energy: -2.6517256863539336 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.651726 Iterations: 36 Function evaluations: 81 Tmp Lattice Constants: [2.80915541] Tmp Energy: -2.6517256863640877 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.651726 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.80915502] Tmp Energy: -2.651725686352475 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.651726 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.80915514] Tmp Energy: -2.651725686368758 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.651726 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.80915489] Tmp Energy: -2.651725686361501 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.809155136346817, 3.6698649025963777] Optimization terminated successfully. Current function value: -2.843665 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [4.11650448 2.66500974] Tmp Energy: -2.843665480655315 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.809155136346817, 3.899231459008651] Optimization terminated successfully. Current function value: -2.655306 Iterations: 80 Function evaluations: 176 Tmp Lattice Constants: [2.78819753 4.65068768] Tmp Energy: -2.6553063006875584 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.809155136346817, 4.128598015420925] Optimization terminated successfully. Current function value: -2.655306 Iterations: 66 Function evaluations: 152 Tmp Lattice Constants: [2.7881985 4.65068661] Tmp Energy: -2.655306300695786 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.809155136346817, 4.357964571833198] Optimization terminated successfully. Current function value: -2.655306 Iterations: 68 Function evaluations: 152 Tmp Lattice Constants: [2.78819851 4.65068559] Tmp Energy: -2.6553063006995186 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.809155136346817, 4.587331128245472] Optimization terminated successfully. Current function value: -2.655306 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.78819868 4.65068585] Tmp Energy: -2.6553063006986344 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.809155136346817, 4.816697684657746] Optimization terminated successfully. Current function value: -2.655306 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.78819872 4.65068466] Tmp Energy: -2.655306300703984 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.809155136346817, 5.046064241070019] Optimization terminated successfully. Current function value: -2.655306 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.78819944 4.65068336] Tmp Energy: -2.6553063006970126 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.809155136346817, 5.275430797482292] Optimization terminated successfully. Current function value: -2.655306 Iterations: 158 Function evaluations: 310 Tmp Lattice Constants: [2.78819859 4.65068656] Tmp Energy: -2.6553063006999014 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.809155136346817, 5.504797353894566] Optimization terminated successfully. Current function value: -2.318787 Iterations: 97 Function evaluations: 223 Tmp Lattice Constants: [2.69265671 5.65485711] Tmp Energy: -2.3187865742113085 -------- Lattice Constants: [4.11650448 2.66500974] Energy: -2.843665480655315 Lattice Constants: 4.116504478763325 2.6650097397404107 [ { "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" [ "Ga" "Ga" ] } "a" { "source-value" 4.116504478763325 "source-unit" "angstrom" } "c" { "source-value" 2.6650097397404107 "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" 2.843665480655315 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ga" "Ga" ] } "a" { "source-value" 4.116504478763325 "source-unit" "angstrom" } "c" { "source-value" 2.6650097397404107 "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" } } ]