Element = Lattice = Model = Element: As Lattice: hcp Model: Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_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: -2.474218 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.91730548] Tmp Energy: -2.4742179968518547 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.474218 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.9173055] Tmp Energy: -2.4742179968518547 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.474218 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.91730549] Tmp Energy: -2.4742179968518547 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.474218 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.9173055] Tmp Energy: -2.474217996851855 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.474218 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.91730549] Tmp Energy: -2.4742179968518547 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9173054991289975, 3.8111519448967677] Optimization terminated successfully. Current function value: -2.519339 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [3.24999959 3.99082225] Tmp Energy: -2.5193385982478382 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9173054991289975, 4.049348941452815] Optimization terminated successfully. Current function value: -2.519339 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [3.2499996 3.99082221] Tmp Energy: -2.5193385982478382 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9173054991289975, 4.287545938008864] Optimization terminated successfully. Current function value: -2.519339 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.24999959 3.9908222 ] Tmp Energy: -2.5193385982478373 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9173054991289975, 4.525742934564912] Optimization terminated successfully. Current function value: -2.519339 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.24999961 3.99082222] Tmp Energy: -2.5193385982478382 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9173054991289975, 4.76393993112096] Optimization terminated successfully. Current function value: -2.519339 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.24999959 3.99082225] Tmp Energy: -2.5193385982478382 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9173054991289975, 5.002136927677007] Optimization terminated successfully. Current function value: -2.519339 Iterations: 88 Function evaluations: 177 Tmp Lattice Constants: [3.24999959 3.99082222] Tmp Energy: -2.5193385982478382 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9173054991289975, 5.240333924233056] Optimization terminated successfully. Current function value: -2.519339 Iterations: 83 Function evaluations: 171 Tmp Lattice Constants: [3.24999959 3.99082224] Tmp Energy: -2.5193385982478387 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9173054991289975, 5.478530920789103] Optimization terminated successfully. Current function value: -2.519339 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [3.2499996 3.99082221] Tmp Energy: -2.5193385982478387 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9173054991289975, 5.7167279173451515] Optimization terminated successfully. Current function value: -2.519339 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [3.2499996 3.99082224] Tmp Energy: -2.519338598247838 -------- Lattice Constants: [3.24999959 3.99082224] Energy: -2.5193385982478387 Lattice Constants: 3.24999959291674 3.9908222403734444 [ { "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" [ "As" "As" ] } "a" { "source-value" 3.24999959291674 "source-unit" "angstrom" } "c" { "source-value" 3.9908222403734444 "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" 2.5193385982478387 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "As" "As" ] } "a" { "source-value" 3.24999959291674 "source-unit" "angstrom" } "c" { "source-value" 3.9908222403734444 "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" } } ]