Element = Lattice = Model = Element: Be Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -4.422410 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [1.89596097] Tmp Energy: -4.42241016716 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.422410 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [1.89596098] Tmp Energy: -4.42241016716 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.422410 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [1.89596096] Tmp Energy: -4.42241016716 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.422410 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [1.89596098] Tmp Energy: -4.42241016716 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.422410 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [1.89596096] Tmp Energy: -4.42241016716 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.8959609623532714, 2.47687302933422] Optimization terminated successfully. Current function value: -4.493188 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [1.85817207 3.19600467] Tmp Energy: -4.49318793295 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.8959609623532714, 2.6316775936676082] Optimization terminated successfully. Current function value: -4.493188 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [1.85817207 3.19600467] Tmp Energy: -4.49318793295 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.8959609623532714, 2.786482158000997] Optimization terminated successfully. Current function value: -4.493188 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [1.85817206 3.19600462] Tmp Energy: -4.49318793295 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.8959609623532714, 2.9412867223343855] Optimization terminated successfully. Current function value: -4.493188 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [1.85817206 3.19600461] Tmp Energy: -4.49318793295 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.8959609623532714, 3.0960912866677743] Optimization terminated successfully. Current function value: -4.493188 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [1.85817206 3.19600464] Tmp Energy: -4.49318793295 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.8959609623532714, 3.250895851001163] Optimization terminated successfully. Current function value: -4.493188 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [1.85817207 3.19600467] Tmp Energy: -4.49318793295 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.8959609623532714, 3.405700415334552] Optimization terminated successfully. Current function value: -4.493188 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [1.85817204 3.19600465] Tmp Energy: -4.49318793295 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.8959609623532714, 3.56050497966794] Optimization terminated successfully. Current function value: -4.493188 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [1.85817206 3.19600468] Tmp Energy: -4.49318793295 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.8959609623532714, 3.715309544001329] Optimization terminated successfully. Current function value: -4.493188 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [1.85817207 3.19600463] Tmp Energy: -4.49318793295 -------- Lattice Constants: [1.85817206 3.19600464] Energy: -4.49318793295 Lattice Constants: 1.85817206342 3.19600464466 [ { "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" [ "Be" "Be" ] } "a" { "source-value" 1.8581720634184045 "source-unit" "angstrom" } "c" { "source-value" 3.1960046446628905 "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" 4.49318793294927 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Be" "Be" ] } "a" { "source-value" 1.8581720634184045 "source-unit" "angstrom" } "c" { "source-value" 3.1960046446628905 "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" } } ]