Element = Lattice = Model = Element: W Lattice: hcp Model: Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_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: -8.391915 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.84526352] Tmp Energy: -8.391914682526066 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.391915 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.84526341] Tmp Energy: -8.391914682526016 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.391915 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.84526351] Tmp Energy: -8.391914682526105 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.391915 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.84526345] Tmp Energy: -8.391914682525806 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.391915 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.84526354] Tmp Energy: -8.391914682526016 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.845263510942459, 3.717036685636697] Optimization terminated successfully. Current function value: -8.400183 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.80966358 4.74785091] Tmp Energy: -8.400183384319721 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.845263510942459, 3.9493514784889903] Optimization terminated successfully. Current function value: -8.400183 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.80966358 4.7478509 ] Tmp Energy: -8.40018338431972 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.845263510942459, 4.181666271341284] Optimization terminated successfully. Current function value: -8.400183 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.80966361 4.74785087] Tmp Energy: -8.400183384319723 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.845263510942459, 4.413981064193577] Optimization terminated successfully. Current function value: -8.400183 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.80966361 4.74785089] Tmp Energy: -8.400183384319723 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.845263510942459, 4.646295857045871] Optimization terminated successfully. Current function value: -8.400183 Iterations: 60 Function evaluations: 138 Tmp Lattice Constants: [2.80966358 4.7478509 ] Tmp Energy: -8.400183384319725 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.845263510942459, 4.878610649898165] Optimization terminated successfully. Current function value: -8.400183 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.80966359 4.74785091] Tmp Energy: -8.400183384319726 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.845263510942459, 5.1109254427504585] Optimization terminated successfully. Current function value: -8.400183 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.80966359 4.74785089] Tmp Energy: -8.400183384319723 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.845263510942459, 5.343240235602751] Optimization terminated successfully. Current function value: -8.400183 Iterations: 79 Function evaluations: 168 Tmp Lattice Constants: [2.80966358 4.74785093] Tmp Energy: -8.400183384319725 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.845263510942459, 5.575555028455045] Optimization terminated successfully. Current function value: -8.400183 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.80966361 4.74785086] Tmp Energy: -8.40018338431972 -------- Lattice Constants: [2.80966359 4.74785091] Energy: -8.400183384319726 Lattice Constants: 2.80966359483682 4.747850912207652 [ { "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" [ "W" "W" ] } "a" { "source-value" 2.80966359483682 "source-unit" "angstrom" } "c" { "source-value" 4.747850912207652 "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" 8.400183384319726 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.80966359483682 "source-unit" "angstrom" } "c" { "source-value" 4.747850912207652 "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" } } ]