Element = Lattice = Model = Element: Co Lattice: hcp Model: EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_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: -2.311331 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [2.79358292] Tmp Energy: -2.3113313024258195 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.311331 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.79358292] Tmp Energy: -2.3113313024258226 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.311331 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.79358292] Tmp Energy: -2.31133130242582 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.311331 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.79358293] Tmp Energy: -2.311331302425818 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.311331 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.79358293] Tmp Energy: -2.311331302425819 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7935829150024807, 3.6495214378202174] Optimization terminated successfully. Current function value: -2.312584 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.78626219 4.58658939] Tmp Energy: -2.312583553884255 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7935829150024807, 3.8776165276839807] Optimization terminated successfully. Current function value: -2.312584 Iterations: 69 Function evaluations: 143 Tmp Lattice Constants: [2.78626219 4.58658942] Tmp Energy: -2.3125835538842545 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7935829150024807, 4.105711617547744] Optimization terminated successfully. Current function value: -2.312584 Iterations: 75 Function evaluations: 150 Tmp Lattice Constants: [2.78626219 4.58658939] Tmp Energy: -2.312583553884256 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7935829150024807, 4.333806707411507] Optimization terminated successfully. Current function value: -2.312584 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [2.7862622 4.5865894] Tmp Energy: -2.312583553884255 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7935829150024807, 4.561901797275271] Optimization terminated successfully. Current function value: -2.312584 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [2.78626219 4.5865894 ] Tmp Energy: -2.3125835538842567 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7935829150024807, 4.7899968871390355] Optimization terminated successfully. Current function value: -2.312584 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.78626219 4.58658941] Tmp Energy: -2.3125835538842554 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7935829150024807, 5.018091977002799] Optimization terminated successfully. Current function value: -2.312584 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.78626219 4.58658938] Tmp Energy: -2.312583553884256 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7935829150024807, 5.246187066866562] Optimization terminated successfully. Current function value: -2.312584 Iterations: 82 Function evaluations: 172 Tmp Lattice Constants: [2.78626219 4.5865894 ] Tmp Energy: -2.312583553884255 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7935829150024807, 5.474282156730325] Optimization terminated successfully. Current function value: -2.198907 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.98903316 5.38391669] Tmp Energy: -2.198906789661335 -------- Lattice Constants: [2.78626219 4.5865894 ] Energy: -2.3125835538842567 Lattice Constants: 2.786262187460933 4.586589396668292 [ { "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" [ "Co" "Co" ] } "a" { "source-value" 2.786262187460933 "source-unit" "angstrom" } "c" { "source-value" 4.586589396668292 "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" 2.3125835538842567 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Co" "Co" ] } "a" { "source-value" 2.786262187460933 "source-unit" "angstrom" } "c" { "source-value" 4.586589396668292 "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" } } ]