Element = Lattice = Model = Element: Mg 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: -0.606532 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.78468055] Tmp Energy: -0.606532107912 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.606532 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.78468053] Tmp Energy: -0.606532107912 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.606532 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.78468053] Tmp Energy: -0.606532107912 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.606532 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.78468054] Tmp Energy: -0.606532107912 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.606532 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.78468053] Tmp Energy: -0.606532107912 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7846805441658935, 3.637891429259859] Optimization terminated successfully. Current function value: -0.616239 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.72917832 4.69411139] Tmp Energy: -0.616239254365 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7846805441658935, 3.8652596435885997] Optimization terminated successfully. Current function value: -0.616239 Iterations: 80 Function evaluations: 164 Tmp Lattice Constants: [2.72917834 4.6941114 ] Tmp Energy: -0.616239254365 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7846805441658935, 4.092627857917341] Optimization terminated successfully. Current function value: -0.616239 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.72917832 4.69411138] Tmp Energy: -0.616239254365 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7846805441658935, 4.319996072246082] Optimization terminated successfully. Current function value: -0.616239 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [2.72917833 4.6941114 ] Tmp Energy: -0.616239254365 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7846805441658935, 4.547364286574823] Optimization terminated successfully. Current function value: -0.616239 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.72917835 4.6941114 ] Tmp Energy: -0.616239254365 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7846805441658935, 4.774732500903565] Optimization terminated successfully. Current function value: -0.616239 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [2.72917831 4.6941114 ] Tmp Energy: -0.616239254365 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7846805441658935, 5.002100715232306] Optimization terminated successfully. Current function value: -0.616239 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.72917834 4.69411136] Tmp Energy: -0.616239254365 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7846805441658935, 5.229468929561047] Optimization terminated successfully. Current function value: -0.616239 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.72917833 4.69411139] Tmp Energy: -0.616239254365 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7846805441658935, 5.456837143889788] Optimization terminated successfully. Current function value: -0.616239 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.7291783 4.69411139] Tmp Energy: -0.616239254365 -------- Lattice Constants: [2.72917833 4.6941114 ] Energy: -0.616239254365 Lattice Constants: 2.729178331 4.69411139971 [ { "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" [ "Mg" "Mg" ] } "a" { "source-value" 2.7291783309997024 "source-unit" "angstrom" } "c" { "source-value" 4.69411139971393 "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" 0.6162392543645199 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mg" "Mg" ] } "a" { "source-value" 2.7291783309997024 "source-unit" "angstrom" } "c" { "source-value" 4.69411139971393 "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" } } ]