Element = Lattice = Model = Element: N Lattice: hcp Model: Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_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: -1.896646 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [1.86392513] Tmp Energy: -1.8966455278177539 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.896646 Iterations: 36 Function evaluations: 81 Tmp Lattice Constants: [1.8639254] Tmp Energy: -1.8966455278101093 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.5] Tmp Energy: 0.0 -------- 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: [1.8639251291751862, 2.4350215921228955] Optimization terminated successfully. Current function value: -2.021707 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [2.34777395 2.04939561] Tmp Energy: -2.021707148323814 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.8639251291751862, 2.5872104416305763] Optimization terminated successfully. Current function value: -1.896646 Iterations: 80 Function evaluations: 172 Tmp Lattice Constants: [1.86392522 3.0437772 ] Tmp Energy: -1.8966455278276546 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.8639251291751862, 2.7393992911382576] Optimization terminated successfully. Current function value: -1.896646 Iterations: 70 Function evaluations: 158 Tmp Lattice Constants: [1.86392529 3.04377658] Tmp Energy: -1.8966455278172583 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.8639251291751862, 2.891588140645938] Optimization terminated successfully. Current function value: -1.896646 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [1.8639251 3.04377683] Tmp Energy: -1.8966455278237937 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.8639251291751862, 3.0437769901536194] Optimization terminated successfully. Current function value: -1.896646 Iterations: 61 Function evaluations: 138 Tmp Lattice Constants: [1.86392513 3.04377699] Tmp Energy: -1.8966455278293277 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.8639251291751862, 3.1959658396613007] Optimization terminated successfully. Current function value: -1.896646 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [1.86392459 3.04377768] Tmp Energy: -1.8966455278207768 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.8639251291751862, 3.3481546891689815] Optimization terminated successfully. Current function value: -1.896646 Iterations: 71 Function evaluations: 158 Tmp Lattice Constants: [1.86392513 3.04377645] Tmp Energy: -1.896645527817671 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.8639251291751862, 3.500343538676662] Optimization terminated successfully. Current function value: -1.896646 Iterations: 90 Function evaluations: 188 Tmp Lattice Constants: [1.86392531 3.04377654] Tmp Energy: -1.896645527817184 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.8639251291751862, 3.6525323881843432] Optimization terminated successfully. Current function value: -1.896646 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [1.86392506 3.04377693] Tmp Energy: -1.8966455278180194 -------- Lattice Constants: [2.34777395 2.04939561] Energy: -2.021707148323814 Lattice Constants: 2.3477739490379372 2.049395614842271 [ { "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" 2.3477739490379372 "source-unit" "angstrom" } "c" { "source-value" 2.049395614842271 "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" 2.021707148323814 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "N" "N" ] } "a" { "source-value" 2.3477739490379372 "source-unit" "angstrom" } "c" { "source-value" 2.049395614842271 "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" } } ]