Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 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: -4.025479 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.57757968] Tmp Energy: -4.02547866632359 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.025479 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.57757968] Tmp Energy: -4.025478666323605 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.025479 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.57757959] Tmp Energy: -4.025478666323587 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.025479 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.57757962] Tmp Energy: -4.025478666323602 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.025479 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.57757968] Tmp Energy: -4.025478666323615 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5775796753354356, 3.36733598716829] Optimization terminated successfully. Current function value: -4.026170 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.59333915 4.16529786] Tmp Energy: -4.026170216505894 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5775796753354356, 3.5777944863663076] Optimization terminated successfully. Current function value: -4.026170 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.59333918 4.16529811] Tmp Energy: -4.026170216505936 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5775796753354356, 3.788252985564326] Optimization terminated successfully. Current function value: -4.026170 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.59333914 4.16529823] Tmp Energy: -4.026170216505926 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5775796753354356, 3.9987114847623437] Optimization terminated successfully. Current function value: -4.026170 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.59333917 4.16529816] Tmp Energy: -4.026170216505927 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5775796753354356, 4.209169983960362] Optimization terminated successfully. Current function value: -4.026170 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [2.59333918 4.16529799] Tmp Energy: -4.026170216505916 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5775796753354356, 4.41962848315838] Optimization terminated successfully. Current function value: -4.026170 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.59333918 4.16529822] Tmp Energy: -4.026170216505933 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5775796753354356, 4.630086982356399] Optimization terminated successfully. Current function value: -4.026170 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.59333919 4.16529813] Tmp Energy: -4.026170216505916 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5775796753354356, 4.840545481554416] Optimization terminated successfully. Current function value: -4.026170 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.59333914 4.16529807] Tmp Energy: -4.026170216505922 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5775796753354356, 5.0510039807524345] Optimization terminated successfully. Current function value: -4.026170 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [2.59333915 4.16529821] Tmp Energy: -4.026170216505911 -------- Lattice Constants: [2.59333918 4.16529811] Energy: -4.026170216505936 Lattice Constants: 2.593339177162517 4.165298113182515 [ { "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" 2.593339177162517 "source-unit" "angstrom" } "c" { "source-value" 4.165298113182515 "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" 4.026170216505936 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.593339177162517 "source-unit" "angstrom" } "c" { "source-value" 4.165298113182515 "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" } } ]