Element = Lattice = Model = Element: Mo Lattice: hcp Model: EAM_Dynamo_Smirnova_UMoXe__MO_679329885632_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: -6.702116 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.82133684] Tmp Energy: -6.70211572766 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.702116 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.82133684] Tmp Energy: -6.70211572766 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.702116 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.82133684] Tmp Energy: -6.70211572766 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.702116 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.82133688] Tmp Energy: -6.70211572766 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.702116 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.82133683] Tmp Energy: -6.70211572766 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8213368360884488, 3.685779008498667] Optimization terminated successfully. Current function value: -6.707330 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.86563899 4.52599473] Tmp Energy: -6.70733026134 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8213368360884488, 3.9161401965298333] Optimization terminated successfully. Current function value: -6.707330 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.86563898 4.52599476] Tmp Energy: -6.70733026134 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8213368360884488, 4.146501384561001] Optimization terminated successfully. Current function value: -6.707330 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.86563897 4.5259947 ] Tmp Energy: -6.70733026134 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8213368360884488, 4.376862572592167] Optimization terminated successfully. Current function value: -6.707330 Iterations: 63 Function evaluations: 140 Tmp Lattice Constants: [2.86563905 4.52599466] Tmp Energy: -6.70733026134 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8213368360884488, 4.6072237606233335] Optimization terminated successfully. Current function value: -6.707330 Iterations: 61 Function evaluations: 138 Tmp Lattice Constants: [2.86563903 4.52599466] Tmp Energy: -6.70733026134 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8213368360884488, 4.8375849486545] Optimization terminated successfully. Current function value: -6.707330 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.86563898 4.52599476] Tmp Energy: -6.70733026134 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8213368360884488, 5.067946136685667] Optimization terminated successfully. Current function value: -6.707330 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.86563896 4.52599477] Tmp Energy: -6.70733026134 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8213368360884488, 5.298307324716833] Optimization terminated successfully. Current function value: -6.707330 Iterations: 76 Function evaluations: 152 Tmp Lattice Constants: [2.86563892 4.52599481] Tmp Energy: -6.70733026134 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8213368360884488, 5.528668512748] Optimization terminated successfully. Current function value: -6.707330 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.86563899 4.52599467] Tmp Energy: -6.70733026134 -------- Lattice Constants: [2.86563896 4.52599477] Energy: -6.70733026134 Lattice Constants: 2.86563896091 4.5259947654 [ { "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" [ "Mo" "Mo" ] } "a" { "source-value" 2.865638960912154 "source-unit" "angstrom" } "c" { "source-value" 4.525994765399586 "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" 6.707330261336773 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.865638960912154 "source-unit" "angstrom" } "c" { "source-value" 4.525994765399586 "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" } } ]