Element = Lattice = Model = Element: Ga 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: -2.690940 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.8747814] Tmp Energy: -2.6909404673188786 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.690940 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.87478139] Tmp Energy: -2.6909404673188724 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.690940 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.87478139] Tmp Energy: -2.690940467318877 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.690940 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.87478139] Tmp Energy: -2.690940467318876 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.690940 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.87478139] Tmp Energy: -2.690940467318875 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.874781395308675, 3.7555986882946737] Optimization terminated successfully. Current function value: -2.694751 Iterations: 82 Function evaluations: 175 Tmp Lattice Constants: [2.84999232 4.76670981] Tmp Energy: -2.6947507032782276 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.874781395308675, 3.9903236063130905] Optimization terminated successfully. Current function value: -2.694751 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.84999231 4.76670983] Tmp Energy: -2.6947507032782285 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.874781395308675, 4.225048524331507] Optimization terminated successfully. Current function value: -2.694751 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.84999231 4.76670985] Tmp Energy: -2.694750703278231 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.874781395308675, 4.459773442349924] Optimization terminated successfully. Current function value: -2.694751 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.84999231 4.76670983] Tmp Energy: -2.694750703278231 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.874781395308675, 4.694498360368342] Optimization terminated successfully. Current function value: -2.694751 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.84999231 4.7667098 ] Tmp Energy: -2.6947507032782263 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.874781395308675, 4.929223278386759] Optimization terminated successfully. Current function value: -2.694751 Iterations: 70 Function evaluations: 144 Tmp Lattice Constants: [2.84999231 4.76670985] Tmp Energy: -2.694750703278229 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.874781395308675, 5.163948196405176] Optimization terminated successfully. Current function value: -2.694751 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.84999231 4.76670982] Tmp Energy: -2.6947507032782294 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.874781395308675, 5.398673114423593] Optimization terminated successfully. Current function value: -2.318787 Iterations: 89 Function evaluations: 206 Tmp Lattice Constants: [2.69266102 5.69094134] Tmp Energy: -2.3187865661715854 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.874781395308675, 5.63339803244201] Optimization terminated successfully. Current function value: -2.694751 Iterations: 142 Function evaluations: 273 Tmp Lattice Constants: [2.84999232 4.76670982] Tmp Energy: -2.694750703278229 -------- Lattice Constants: [2.84999231 4.76670985] Energy: -2.694750703278231 Lattice Constants: 2.849992307111741 4.766709847454932 [ { "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" [ "Ga" "Ga" ] } "a" { "source-value" 2.849992307111741 "source-unit" "angstrom" } "c" { "source-value" 4.766709847454932 "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" 2.694750703278231 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ga" "Ga" ] } "a" { "source-value" 2.849992307111741 "source-unit" "angstrom" } "c" { "source-value" 4.766709847454932 "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" } } ]