Element = Lattice = Model = Element: Fe Lattice: hcp Model: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_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: -4.260176 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.5525918] Tmp Energy: -4.260176308032737 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.260176 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.55259175] Tmp Energy: -4.260176308032795 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.260176 Iterations: 32 Function evaluations: 73 Tmp Lattice Constants: [2.55259176] Tmp Energy: -4.260176308032824 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.260176 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.55259167] Tmp Energy: -4.260176308032827 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.260176 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.55259166] Tmp Energy: -4.260176308032776 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.552591674088035, 3.3346917990359373] Optimization terminated successfully. Current function value: -4.260719 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.56291434 4.13520405] Tmp Energy: -4.2607188088101235 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.552591674088035, 3.5431100364756833] Optimization terminated successfully. Current function value: -4.260719 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.56291433 4.13520402] Tmp Energy: -4.260718808810122 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.552591674088035, 3.7515282739154294] Optimization terminated successfully. Current function value: -4.260719 Iterations: 60 Function evaluations: 134 Tmp Lattice Constants: [2.56291434 4.13520405] Tmp Energy: -4.260718808810122 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.552591674088035, 3.9599465113551755] Optimization terminated successfully. Current function value: -4.260719 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [2.56291433 4.13520402] Tmp Energy: -4.260718808810123 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.552591674088035, 4.168364748794922] Optimization terminated successfully. Current function value: -4.260719 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.56291433 4.13520405] Tmp Energy: -4.2607188088101235 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.552591674088035, 4.376782986234668] Optimization terminated successfully. Current function value: -4.260719 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.56291433 4.13520407] Tmp Energy: -4.260718808810122 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.552591674088035, 4.585201223674414] Optimization terminated successfully. Current function value: -4.260719 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.56291433 4.13520401] Tmp Energy: -4.260718808810122 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.552591674088035, 4.79361946111416] Optimization terminated successfully. Current function value: -4.260719 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.56291432 4.13520407] Tmp Energy: -4.260718808810123 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.552591674088035, 5.002037698553906] Optimization terminated successfully. Current function value: -4.260719 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.56291432 4.13520409] Tmp Energy: -4.260718808810123 -------- Lattice Constants: [2.56291434 4.13520405] Energy: -4.2607188088101235 Lattice Constants: 2.562914338076289 4.135204051669622 [ { "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" 2.562914338076289 "source-unit" "angstrom" } "c" { "source-value" 4.135204051669622 "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" 4.2607188088101235 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.562914338076289 "source-unit" "angstrom" } "c" { "source-value" 4.135204051669622 "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" } } ]