Element = Lattice = Model = Element: N Lattice: hcp Model: Tersoff_LAMMPS_Nord_Albe_Erhart_Nordlund_GaN__MO_612061685362_001 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: -1.308708 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.18913473] Tmp Energy: -1.3087076972 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.308708 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.18913473] Tmp Energy: -1.3087076972 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.308708 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.18913472] Tmp Energy: -1.3087076972 -------- 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: [2.1891347326338284, 2.859873639017044] Optimization terminated successfully. Current function value: -2.405946 Iterations: 82 Function evaluations: 171 Tmp Lattice Constants: [3.00422649 2.58052218] Tmp Energy: -2.40594565864 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.1891347326338284, 3.0386157414556094] Optimization terminated successfully. Current function value: -2.405946 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [3.00422648 2.58052218] Tmp Energy: -2.40594565864 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.1891347326338284, 3.217357843894175] Optimization terminated successfully. Current function value: -2.405946 Iterations: 75 Function evaluations: 151 Tmp Lattice Constants: [3.00422648 2.5805222 ] Tmp Energy: -2.40594565864 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.1891347326338284, 3.3960999463327397] Optimization terminated successfully. Current function value: -2.405946 Iterations: 84 Function evaluations: 179 Tmp Lattice Constants: [3.00422649 2.58052218] Tmp Energy: -2.40594565864 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.1891347326338284, 3.574842048771305] Optimization terminated successfully. Current function value: -1.412645 Iterations: 88 Function evaluations: 199 Tmp Lattice Constants: [1.96634528 4.5750648 ] Tmp Energy: -1.41264491093 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.1891347326338284, 3.7535841512098704] Optimization terminated successfully. Current function value: -1.412645 Iterations: 98 Function evaluations: 220 Tmp Lattice Constants: [1.96634528 5.01717207] Tmp Energy: -1.41264491093 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.1891347326338284, 3.932326253648436] Optimization terminated successfully. Current function value: -1.412645 Iterations: 81 Function evaluations: 179 Tmp Lattice Constants: [1.96634528 4.65484558] Tmp Energy: -1.41264491093 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.1891347326338284, 4.111068356087] Optimization terminated successfully. Current function value: -1.412645 Iterations: 87 Function evaluations: 198 Tmp Lattice Constants: [1.96634528 4.66368567] Tmp Energy: -1.41264491093 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.1891347326338284, 4.289810458525566] Optimization terminated successfully. Current function value: -1.412645 Iterations: 88 Function evaluations: 204 Tmp Lattice Constants: [1.96634528 4.68773036] Tmp Energy: -1.41264491093 -------- Lattice Constants: [3.00422648 2.58052218] Energy: -2.40594565864 Lattice Constants: 3.0042264816 2.58052218163 [ { "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" 3.004226481596082 "source-unit" "angstrom" } "c" { "source-value" 2.5805221816301813 "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" 2.4059456586367176 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "N" "N" ] } "a" { "source-value" 3.004226481596082 "source-unit" "angstrom" } "c" { "source-value" 2.5805221816301813 "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" } } ]