Element = Lattice = Model = Element: N 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: -1.183757 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.19286652] Tmp Energy: -1.1837573957247423 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.183757 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.19286653] Tmp Energy: -1.1837573957247873 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.183757 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.19286661] Tmp Energy: -1.1837573957251215 -------- 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: [2.192866610363126, 2.864748943667303] Optimization terminated successfully. Current function value: -1.693990 Iterations: 82 Function evaluations: 165 Tmp Lattice Constants: [2.69383687 2.37727927] Tmp Energy: -1.6939896025660113 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.192866610363126, 3.043795752646509] Optimization terminated successfully. Current function value: -1.693990 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.69383687 2.37727927] Tmp Energy: -1.6939896025660113 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.192866610363126, 3.2228425616257157] Optimization terminated successfully. Current function value: -1.693990 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [2.69383688 2.37727927] Tmp Energy: -1.693989602566011 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.192866610363126, 3.4018893706049216] Optimization terminated successfully. Current function value: -1.693990 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.69383688 2.37727927] Tmp Energy: -1.693989602566011 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.192866610363126, 3.5809361795841284] Optimization terminated successfully. Current function value: -1.405746 Iterations: 88 Function evaluations: 198 Tmp Lattice Constants: [1.96772109 4.46694366] Tmp Energy: -1.4057462674308314 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.192866610363126, 3.759982988563335] Optimization terminated successfully. Current function value: -1.405746 Iterations: 81 Function evaluations: 180 Tmp Lattice Constants: [1.9677211 4.39025414] Tmp Energy: -1.405746267430831 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.192866610363126, 3.9390297975425415] Optimization terminated successfully. Current function value: -1.405746 Iterations: 87 Function evaluations: 209 Tmp Lattice Constants: [1.96772109 4.31477805] Tmp Energy: -1.405746267430832 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.192866610363126, 4.118076606521747] Optimization terminated successfully. Current function value: -1.405754 Iterations: 123 Function evaluations: 260 Tmp Lattice Constants: [1.96771845 4.22635542] Tmp Energy: -1.4057539946343476 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.192866610363126, 4.297123415500954] Optimization terminated successfully. Current function value: -1.405746 Iterations: 88 Function evaluations: 206 Tmp Lattice Constants: [1.96772109 4.40330625] Tmp Energy: -1.4057462674308314 -------- Lattice Constants: [2.69383687 2.37727927] Energy: -1.6939896025660113 Lattice Constants: 2.693836874911719 2.377279271688062 [ { "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" 2.693836874911719 "source-unit" "angstrom" } "c" { "source-value" 2.377279271688062 "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" 1.6939896025660113 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "N" "N" ] } "a" { "source-value" 2.693836874911719 "source-unit" "angstrom" } "c" { "source-value" 2.377279271688062 "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" } } ]