Element = Lattice = Model = Element: Fe Lattice: hcp Model: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_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: -4.154476 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.5787662] Tmp Energy: -4.154476367682154 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.154476 Iterations: 35 Function evaluations: 72 Tmp Lattice Constants: [2.57876625] Tmp Energy: -4.154476367682183 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.154476 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.57876623] Tmp Energy: -4.154476367682176 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.154476 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.57876624] Tmp Energy: -4.154476367682181 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.154476 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.57876623] Tmp Energy: -4.1544763676821805 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.578766253031791, 3.368886125779617] Optimization terminated successfully. Current function value: -4.154507 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.58089518 4.20416426] Tmp Energy: -4.154506996622742 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.578766253031791, 3.579441508640843] Optimization terminated successfully. Current function value: -4.154507 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.58089519 4.20416427] Tmp Energy: -4.154506996622742 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.578766253031791, 3.789996891502069] Optimization terminated successfully. Current function value: -4.154507 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.58089518 4.2041643 ] Tmp Energy: -4.154506996622742 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.578766253031791, 4.000552274363295] Optimization terminated successfully. Current function value: -4.154507 Iterations: 63 Function evaluations: 137 Tmp Lattice Constants: [2.58089518 4.20416426] Tmp Energy: -4.154506996622742 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.578766253031791, 4.211107657224521] Optimization terminated successfully. Current function value: -4.154507 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.58089519 4.20416426] Tmp Energy: -4.154506996622742 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.578766253031791, 4.421663040085748] Optimization terminated successfully. Current function value: -4.154507 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.58089518 4.20416429] Tmp Energy: -4.154506996622742 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.578766253031791, 4.632218422946973] Optimization terminated successfully. Current function value: -4.154507 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.58089519 4.20416426] Tmp Energy: -4.154506996622742 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.578766253031791, 4.842773805808199] Optimization terminated successfully. Current function value: -4.154507 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.58089518 4.20416429] Tmp Energy: -4.154506996622742 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.578766253031791, 5.053329188669426] Optimization terminated successfully. Current function value: -4.154507 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.58089518 4.20416431] Tmp Energy: -4.154506996622742 -------- Lattice Constants: [2.58089518 4.20416426] Energy: -4.154506996622742 Lattice Constants: 2.580895178295857 4.204164261577006 [ { "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" [ "Fe" "Fe" ] } "a" { "source-value" 2.580895178295857 "source-unit" "angstrom" } "c" { "source-value" 4.204164261577006 "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" 4.154506996622742 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.580895178295857 "source-unit" "angstrom" } "c" { "source-value" 4.204164261577006 "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" } } ]