Element = Lattice = Model = Element: Cr Lattice: hcp Model: Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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: -3.938362 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.59823708] Tmp Energy: -3.9383619558699476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.938362 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.59823707] Tmp Energy: -3.9383619558699476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.938362 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.59823708] Tmp Energy: -3.9383619558699476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.938362 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.59823708] Tmp Energy: -3.938361955869947 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.938362 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.59823708] Tmp Energy: -3.9383619558699468 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5982370823621768, 3.3943227107013563] Optimization terminated successfully. Current function value: -3.938362 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.59823707 4.24290339] Tmp Energy: -3.9383619558699476 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5982370823621768, 3.606467880120191] Optimization terminated successfully. Current function value: -3.938362 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.59823707 4.24290338] Tmp Energy: -3.9383619558699476 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5982370823621768, 3.818613049539026] Optimization terminated successfully. Current function value: -3.938362 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.59823708 4.2429034 ] Tmp Energy: -3.938361955869947 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5982370823621768, 4.03075821895786] Optimization terminated successfully. Current function value: -3.938362 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [2.59823707 4.24290334] Tmp Energy: -3.9383619558699476 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5982370823621768, 4.242903388376695] Optimization terminated successfully. Current function value: -3.938362 Iterations: 64 Function evaluations: 138 Tmp Lattice Constants: [2.59823708 4.24290339] Tmp Energy: -3.938361955869948 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5982370823621768, 4.45504855779553] Optimization terminated successfully. Current function value: -3.938362 Iterations: 65 Function evaluations: 147 Tmp Lattice Constants: [2.59823707 4.24290337] Tmp Energy: -3.938361955869948 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5982370823621768, 4.667193727214365] Optimization terminated successfully. Current function value: -3.938362 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.59823706 4.24290338] Tmp Energy: -3.938361955869947 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5982370823621768, 4.879338896633199] Optimization terminated successfully. Current function value: -3.938362 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.59823707 4.2429034 ] Tmp Energy: -3.938361955869948 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5982370823621768, 5.091484066052034] Optimization terminated successfully. Current function value: -3.938362 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [2.59823708 4.24290339] Tmp Energy: -3.9383619558699485 -------- Lattice Constants: [2.59823708 4.24290339] Energy: -3.9383619558699485 Lattice Constants: 2.59823707875499 4.242903389945748 [ { "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" [ "Cr" "Cr" ] } "a" { "source-value" 2.59823707875499 "source-unit" "angstrom" } "c" { "source-value" 4.242903389945748 "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" 3.9383619558699485 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cr" "Cr" ] } "a" { "source-value" 2.59823707875499 "source-unit" "angstrom" } "c" { "source-value" 4.242903389945748 "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" } } ]