Element = Lattice = Model = Element: Fe Lattice: hcp Model: Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_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: -4.168550 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.54853042] Tmp Energy: -4.168549987233484 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.168550 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.54853043] Tmp Energy: -4.168549987233484 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.168550 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.54853046] Tmp Energy: -4.168549987233488 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.168550 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.54853045] Tmp Energy: -4.168549987233477 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.168550 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.54853047] Tmp Energy: -4.168549987233472 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5485304594039917, 3.3293862503896423] Optimization terminated successfully. Current function value: -4.168573 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.54655147 4.16821934] Tmp Energy: -4.168572981621471 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5485304594039917, 3.5374728910389948] Optimization terminated successfully. Current function value: -4.168573 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.54655145 4.16821939] Tmp Energy: -4.168572981621472 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5485304594039917, 3.745559531688347] Optimization terminated successfully. Current function value: -4.168573 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.54655146 4.1682194 ] Tmp Energy: -4.1685729816214705 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5485304594039917, 3.9536461723376997] Optimization terminated successfully. Current function value: -4.168573 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.54655146 4.16821934] Tmp Energy: -4.168572981621472 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5485304594039917, 4.1617328129870526] Optimization terminated successfully. Current function value: -4.168573 Iterations: 68 Function evaluations: 139 Tmp Lattice Constants: [2.54655146 4.16821935] Tmp Energy: -4.168572981621471 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5485304594039917, 4.3698194536364054] Optimization terminated successfully. Current function value: -4.168573 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.54655146 4.16821939] Tmp Energy: -4.168572981621471 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5485304594039917, 4.577906094285758] Optimization terminated successfully. Current function value: -4.168573 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.54655144 4.16821937] Tmp Energy: -4.168572981621473 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5485304594039917, 4.78599273493511] Optimization terminated successfully. Current function value: -4.168573 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.54655145 4.16821934] Tmp Energy: -4.168572981621472 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5485304594039917, 4.994079375584463] Optimization terminated successfully. Current function value: -4.168573 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.54655146 4.16821934] Tmp Energy: -4.168572981621471 -------- Lattice Constants: [2.54655144 4.16821937] Energy: -4.168572981621473 Lattice Constants: 2.5465514433167744 4.168219367248383 [ { "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" 2.5465514433167744 "source-unit" "angstrom" } "c" { "source-value" 4.168219367248383 "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" 4.168572981621473 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5465514433167744 "source-unit" "angstrom" } "c" { "source-value" 4.168219367248383 "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" } } ]