Element = Lattice = Model = Element: Co Lattice: hcp Model: IMD_EAM_Schopf_AlNiCo_A__MO_122703700223_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: -26.856193 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [ 1.41989882] Tmp Energy: -26.8561931631 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -26.856193 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [ 1.41989882] Tmp Energy: -26.8561931631 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.873695 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.71362516] Tmp Energy: -3.8736952139 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.873695 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 2.71362515] Tmp Energy: -3.8736952139 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.873695 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [ 2.71362515] Tmp Energy: -3.8736952139 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.4198988197371356, 1.8549480505258957] Optimization terminated successfully. Current function value: -27.004058 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [ 1.40207852 2.37408671] Tmp Energy: -27.0040579307 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.4198988197371356, 1.9708823036837639] Optimization terminated successfully. Current function value: -27.004058 Iterations: 80 Function evaluations: 162 Tmp Lattice Constants: [ 1.40207852 2.37408672] Tmp Energy: -27.0040579307 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.4198988197371356, 2.0868165568416326] Optimization terminated successfully. Current function value: -27.004058 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [ 1.40207854 2.37408674] Tmp Energy: -27.0040579307 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.4198988197371356, 2.2027508099995008] Optimization terminated successfully. Current function value: -27.004058 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [ 1.40207855 2.37408681] Tmp Energy: -27.0040579307 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.4198988197371356, 2.3186850631573694] Optimization terminated successfully. Current function value: -27.004058 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [ 1.40207854 2.37408668] Tmp Energy: -27.0040579307 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.4198988197371356, 2.4346193163152381] Optimization terminated successfully. Current function value: -27.004058 Iterations: 66 Function evaluations: 138 Tmp Lattice Constants: [ 1.40207851 2.37408673] Tmp Energy: -27.0040579307 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.4198988197371356, 2.5505535694731067] Optimization terminated successfully. Current function value: -27.004058 Iterations: 69 Function evaluations: 154 Tmp Lattice Constants: [ 1.40207855 2.37408672] Tmp Energy: -27.0040579307 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.4198988197371356, 2.6664878226309745] Optimization terminated successfully. Current function value: -27.004058 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [ 1.40207853 2.37408674] Tmp Energy: -27.0040579307 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.4198988197371356, 2.7824220757888432] Optimization terminated successfully. Current function value: -27.004058 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [ 1.40207855 2.37408673] Tmp Energy: -27.0040579307 -------- Lattice Constants: [ 1.40207852 2.37408672] Energy: -27.0040579307 Lattice Constants: 1.40207851689 2.37408672174 [ { "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" 1.4020785168875811 "source-unit" "angstrom" } "c" { "source-value" 2.3740867217437289 "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" 27.004057930664601 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Co" "Co" ] } "a" { "source-value" 1.4020785168875811 "source-unit" "angstrom" } "c" { "source-value" 2.3740867217437289 "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" } } ]