Element = Lattice = Model = Element: N Lattice: hcp Model: SW_BereSerra_2006_GaN__MO_861114678890_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: 32 Function evaluations: 67 Tmp Lattice Constants: [1.86392507] Tmp Energy: -1.8966455285508368 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.896646 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [1.86392507] Tmp Energy: -1.896645528550837 -------- 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: [1.8639250688021995, 2.435021513251956] Optimization terminated successfully. Current function value: -2.021707 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [2.34777367 2.04939572] Tmp Energy: -2.021707148119372 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.8639250688021995, 2.587210357830203] Optimization terminated successfully. Current function value: -1.896646 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [1.86392508 3.0437769 ] Tmp Energy: -1.896645528550834 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.8639250688021995, 2.7393992024084506] Optimization terminated successfully. Current function value: -1.896646 Iterations: 69 Function evaluations: 140 Tmp Lattice Constants: [1.86392507 3.0437769 ] Tmp Energy: -1.8966455285508352 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.8639250688021995, 2.8915880469866972] Optimization terminated successfully. Current function value: -1.896646 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [1.86392508 3.04377687] Tmp Energy: -1.8966455285508348 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.8639250688021995, 3.043776891564945] Optimization terminated successfully. Current function value: -1.896646 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [1.86392508 3.04377686] Tmp Energy: -1.8966455285508332 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.8639250688021995, 3.1959657361431923] Optimization terminated successfully. Current function value: -1.896646 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [1.86392506 3.04377692] Tmp Energy: -1.8966455285508346 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.8639250688021995, 3.3481545807214395] Optimization terminated successfully. Current function value: -1.896646 Iterations: 73 Function evaluations: 148 Tmp Lattice Constants: [1.86392507 3.04377688] Tmp Energy: -1.8966455285508348 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.8639250688021995, 3.500343425299686] Optimization terminated successfully. Current function value: -1.896646 Iterations: 80 Function evaluations: 159 Tmp Lattice Constants: [1.86392507 3.04377691] Tmp Energy: -1.8966455285508343 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.8639250688021995, 3.6525322698779337] Optimization terminated successfully. Current function value: -1.896646 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [1.86392507 3.04377688] Tmp Energy: -1.8966455285508355 -------- Lattice Constants: [2.34777367 2.04939572] Energy: -2.021707148119372 Lattice Constants: 2.347773666503998 2.049395720657386 [ { "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" 2.347773666503998 "source-unit" "angstrom" } "c" { "source-value" 2.049395720657386 "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" 2.021707148119372 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "N" "N" ] } "a" { "source-value" 2.347773666503998 "source-unit" "angstrom" } "c" { "source-value" 2.049395720657386 "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" } } ]