Element = Lattice = Model = Element: Mn Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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: -4.995312 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.7037453] Tmp Energy: -4.995312498420995 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.995312 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.70374528] Tmp Energy: -4.995312498421026 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.995312 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.70374528] Tmp Energy: -4.995312498421024 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.995312 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.70374528] Tmp Energy: -4.995312498421015 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.995312 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.70374528] Tmp Energy: -4.995312498421015 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.703745279088616, 3.5321580417205363] Optimization terminated successfully. Current function value: -4.995313 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.70372729 4.41525627] Tmp Energy: -4.995312507026276 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.703745279088616, 3.7529179193280693] Optimization terminated successfully. Current function value: -4.995313 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.7037273 4.41525628] Tmp Energy: -4.995312507026273 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.703745279088616, 3.973677796935603] Optimization terminated successfully. Current function value: -4.995313 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.70372729 4.41525631] Tmp Energy: -4.995312507026271 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.703745279088616, 4.194437674543137] Optimization terminated successfully. Current function value: -4.995313 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.70372731 4.41525627] Tmp Energy: -4.9953125070262585 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.703745279088616, 4.41519755215067] Optimization terminated successfully. Current function value: -4.995313 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.70372731 4.41525623] Tmp Energy: -4.99531250702627 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.703745279088616, 4.635957429758204] Optimization terminated successfully. Current function value: -4.995313 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [2.70372731 4.41525626] Tmp Energy: -4.995312507026263 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.703745279088616, 4.856717307365738] Optimization terminated successfully. Current function value: -4.995313 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.70372731 4.41525627] Tmp Energy: -4.995312507026274 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.703745279088616, 5.0774771849732705] Optimization terminated successfully. Current function value: -4.995313 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.70372731 4.41525632] Tmp Energy: -4.995312507026262 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.703745279088616, 5.298237062580804] Optimization terminated successfully. Current function value: -4.995313 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.7037273 4.41525628] Tmp Energy: -4.995312507026273 -------- Lattice Constants: [2.70372729 4.41525627] Energy: -4.995312507026276 Lattice Constants: 2.7037272880539174 4.415256273525759 [ { "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" [ "Mn" "Mn" ] } "a" { "source-value" 2.7037272880539174 "source-unit" "angstrom" } "c" { "source-value" 4.415256273525759 "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" 4.995312507026276 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mn" "Mn" ] } "a" { "source-value" 2.7037272880539174 "source-unit" "angstrom" } "c" { "source-value" 4.415256273525759 "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" } } ]