Element = Lattice = Model = Element: Mn Lattice: hcp Model: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 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: -8.994191 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.46717239] Tmp Energy: -8.994191068784723 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.994191 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.46717239] Tmp Energy: -8.99419106878472 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.994191 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.46717238] Tmp Energy: -8.994191068784726 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.994191 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.46717239] Tmp Energy: -8.994191068784726 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.994191 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.46717238] Tmp Energy: -8.994191068784717 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4671723814681172, 3.223100502444853] Optimization terminated successfully. Current function value: -8.997794 Iterations: 77 Function evaluations: 165 Tmp Lattice Constants: [2.44872913 4.0879635 ] Tmp Energy: -8.997794368870705 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4671723814681172, 3.424544283847656] Optimization terminated successfully. Current function value: -8.997794 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.44872916 4.08796339] Tmp Energy: -8.997794368870697 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4671723814681172, 3.6259880652504597] Optimization terminated successfully. Current function value: -8.997794 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.44872915 4.0879635 ] Tmp Energy: -8.997794368870704 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4671723814681172, 3.8274318466532624] Optimization terminated successfully. Current function value: -8.997794 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [2.4487291 4.08796358] Tmp Energy: -8.99779436887069 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4671723814681172, 4.028875628056066] Optimization terminated successfully. Current function value: -8.997794 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.44872915 4.08796342] Tmp Energy: -8.997794368870697 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4671723814681172, 4.230319409458869] Optimization terminated successfully. Current function value: -8.997794 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.44872914 4.08796349] Tmp Energy: -8.997794368870688 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4671723814681172, 4.431763190861673] Optimization terminated successfully. Current function value: -8.997794 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.44872911 4.08796353] Tmp Energy: -8.997794368870707 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4671723814681172, 4.6332069722644755] Optimization terminated successfully. Current function value: -8.997794 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.44872912 4.08796351] Tmp Energy: -8.997794368870697 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4671723814681172, 4.834650753667279] Optimization terminated successfully. Current function value: -8.997794 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [2.44872913 4.08796349] Tmp Energy: -8.997794368870704 -------- Lattice Constants: [2.44872911 4.08796353] Energy: -8.997794368870707 Lattice Constants: 2.4487291065990506 4.087963529196652 [ { "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" [ "Mn" "Mn" ] } "a" { "source-value" 2.4487291065990506 "source-unit" "angstrom" } "c" { "source-value" 4.087963529196652 "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" 8.997794368870707 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mn" "Mn" ] } "a" { "source-value" 2.4487291065990506 "source-unit" "angstrom" } "c" { "source-value" 4.087963529196652 "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" } } ]