Element = Lattice = Model = Element: N Lattice: hcp Model: Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_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: -1.227937 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.1638021] Tmp Energy: -1.2279368603992946 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.227937 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.1638021] Tmp Energy: -1.227936860399295 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.227937 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.1638021] Tmp Energy: -1.227936860399295 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.75] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [3.] Tmp Energy: 0.0 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.163802095944993, 2.8267792210293345] Optimization terminated successfully. Current function value: -1.694086 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [2.6941186 2.37683865] Tmp Energy: -1.6940855879860577 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.163802095944993, 3.003452922343668] Optimization terminated successfully. Current function value: -1.694086 Iterations: 74 Function evaluations: 148 Tmp Lattice Constants: [2.69411861 2.37683865] Tmp Energy: -1.6940855879860577 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.163802095944993, 3.1801266236580013] Optimization terminated successfully. Current function value: -1.694086 Iterations: 79 Function evaluations: 157 Tmp Lattice Constants: [2.69411861 2.37683865] Tmp Energy: -1.6940855879860577 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.163802095944993, 3.3568003249723346] Optimization terminated successfully. Current function value: -1.694086 Iterations: 79 Function evaluations: 166 Tmp Lattice Constants: [2.69411861 2.37683865] Tmp Energy: -1.6940855879860583 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.163802095944993, 3.533474026286668] Optimization terminated successfully. Current function value: -1.412645 Iterations: 99 Function evaluations: 221 Tmp Lattice Constants: [1.96634528 4.28331533] Tmp Energy: -1.4126449109254187 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.163802095944993, 3.7101477276010013] Optimization terminated successfully. Current function value: -1.412645 Iterations: 86 Function evaluations: 196 Tmp Lattice Constants: [1.96634528 4.42822402] Tmp Energy: -1.4126449109254189 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.163802095944993, 3.886821428915335] Optimization terminated successfully. Current function value: -1.412645 Iterations: 84 Function evaluations: 189 Tmp Lattice Constants: [1.96634528 4.39777747] Tmp Energy: -1.4126449109254187 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.163802095944993, 4.063495130229668] Optimization terminated successfully. Current function value: -1.412645 Iterations: 75 Function evaluations: 177 Tmp Lattice Constants: [1.96634528 4.33453676] Tmp Energy: -1.4126449109254193 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.163802095944993, 4.240168831544001] Optimization terminated successfully. Current function value: -1.412645 Iterations: 85 Function evaluations: 192 Tmp Lattice Constants: [1.96634528 4.444001 ] Tmp Energy: -1.4126449109254189 -------- Lattice Constants: [2.69411861 2.37683865] Energy: -1.6940855879860583 Lattice Constants: 2.6941186096480583 2.376838647574733 [ { "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" [ "N" "N" ] } "a" { "source-value" 2.6941186096480583 "source-unit" "angstrom" } "c" { "source-value" 2.376838647574733 "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" 1.6940855879860583 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "N" "N" ] } "a" { "source-value" 2.6941186096480583 "source-unit" "angstrom" } "c" { "source-value" 2.376838647574733 "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" } } ]