Element = Lattice = Model = Element: Mo Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_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: -6.784678 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.7965033] Tmp Energy: -6.784677579261487 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.784678 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.7965033] Tmp Energy: -6.784677579261494 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.784678 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.79650332] Tmp Energy: -6.78467757926148 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.784678 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.7965033] Tmp Energy: -6.784677579261484 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.784678 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.79650333] Tmp Energy: -6.784677579261486 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7965033020824204, 3.6533366155254274] Optimization terminated successfully. Current function value: -6.784678 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [2.7963934 4.56702918] Tmp Energy: -6.784677803033332 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7965033020824204, 3.881670153995766] Optimization terminated successfully. Current function value: -6.784678 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.79639341 4.56702907] Tmp Energy: -6.784677803033344 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7965033020824204, 4.110003692466106] Optimization terminated successfully. Current function value: -6.784678 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.7963934 4.56702916] Tmp Energy: -6.78467780303336 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7965033020824204, 4.338337230936444] Optimization terminated successfully. Current function value: -6.784678 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.79639339 4.56702908] Tmp Energy: -6.784677803033357 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7965033020824204, 4.566670769406784] Optimization terminated successfully. Current function value: -6.784678 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.79639337 4.56702911] Tmp Energy: -6.784677803033341 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7965033020824204, 4.795004307877123] Optimization terminated successfully. Current function value: -6.784678 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.79639341 4.56702904] Tmp Energy: -6.7846778030333414 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7965033020824204, 5.023337846347463] Optimization terminated successfully. Current function value: -6.784678 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.79639339 4.56702915] Tmp Energy: -6.784677803033348 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7965033020824204, 5.251671384817801] Optimization terminated successfully. Current function value: -6.784678 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.7963934 4.56702912] Tmp Energy: -6.784677803033353 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7965033020824204, 5.48000492328814] Optimization terminated successfully. Current function value: -6.784678 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.79639339 4.56702914] Tmp Energy: -6.784677803033346 -------- Lattice Constants: [2.7963934 4.56702916] Energy: -6.78467780303336 Lattice Constants: 2.7963934013296283 4.567029157501854 [ { "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" 2.7963934013296283 "source-unit" "angstrom" } "c" { "source-value" 4.567029157501854 "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" 6.78467780303336 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.7963934013296283 "source-unit" "angstrom" } "c" { "source-value" 4.567029157501854 "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" } } ]