Element = Lattice = Model = Element: Pt Lattice: hcp Model: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_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: -5.783728 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.7693164] Tmp Energy: -5.783727688107275 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.783728 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.7693164] Tmp Energy: -5.783727688107275 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.783728 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.76931639] Tmp Energy: -5.783727688107272 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.783728 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.76931639] Tmp Energy: -5.783727688107273 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.783728 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.76931639] Tmp Energy: -5.783727688107275 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.769316399097444, 3.6178197941922323] Optimization terminated successfully. Current function value: -5.784465 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [2.78044289 4.4866395 ] Tmp Energy: -5.7844654991395945 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.769316399097444, 3.8439335313292466] Optimization terminated successfully. Current function value: -5.784465 Iterations: 76 Function evaluations: 165 Tmp Lattice Constants: [2.78044289 4.4866395 ] Tmp Energy: -5.7844654991395945 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.769316399097444, 4.070047268466261] Optimization terminated successfully. Current function value: -5.784465 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.78044288 4.48663949] Tmp Energy: -5.784465499139594 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.769316399097444, 4.296161005603276] Optimization terminated successfully. Current function value: -5.784465 Iterations: 63 Function evaluations: 137 Tmp Lattice Constants: [2.78044289 4.4866395 ] Tmp Energy: -5.7844654991395945 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.769316399097444, 4.52227474274029] Optimization terminated successfully. Current function value: -5.784465 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.78044289 4.48663948] Tmp Energy: -5.784465499139595 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.769316399097444, 4.748388479877304] Optimization terminated successfully. Current function value: -5.784465 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.78044289 4.48663948] Tmp Energy: -5.784465499139594 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.769316399097444, 4.97450221701432] Optimization terminated successfully. Current function value: -5.784465 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.78044289 4.4866395 ] Tmp Energy: -5.7844654991395945 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.769316399097444, 5.200615954151333] Optimization terminated successfully. Current function value: -5.784465 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.78044288 4.48663952] Tmp Energy: -5.7844654991395945 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.769316399097444, 5.426729691288348] Optimization terminated successfully. Current function value: -5.784465 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [2.78044289 4.48663948] Tmp Energy: -5.7844654991395945 -------- Lattice Constants: [2.78044289 4.48663948] Energy: -5.784465499139595 Lattice Constants: 2.780442894795017 4.486639476496163 [ { "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" [ "Pt" "Pt" ] } "a" { "source-value" 2.780442894795017 "source-unit" "angstrom" } "c" { "source-value" 4.486639476496163 "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" 5.784465499139595 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pt" "Pt" ] } "a" { "source-value" 2.780442894795017 "source-unit" "angstrom" } "c" { "source-value" 4.486639476496163 "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" } } ]