Element = Lattice = Model = Element: Si Lattice: hcp Model: Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_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: -5.577954 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.28581691] Tmp Energy: -5.577954276327286 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.577954 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.28581687] Tmp Energy: -5.577954276327211 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.577954 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.28581691] Tmp Energy: -5.577954276327279 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.794130 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.84101519] Tmp Energy: -3.794130081451257 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.794130 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.84101519] Tmp Energy: -3.7941300814513004 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.2858169078826913, 2.986178703860807] Optimization terminated successfully. Current function value: -5.582532 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [2.27268431 3.76942836] Tmp Energy: -5.582531754115311 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.2858169078826913, 3.1728148728521073] Optimization terminated successfully. Current function value: -5.582532 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.2726843 3.76942838] Tmp Energy: -5.582531754115318 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.2858169078826913, 3.3594510418434083] Optimization terminated successfully. Current function value: -5.582532 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.27268432 3.76942832] Tmp Energy: -5.58253175411531 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.2858169078826913, 3.5460872108347083] Optimization terminated successfully. Current function value: -5.582532 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.2726843 3.76942835] Tmp Energy: -5.582531754115312 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.2858169078826913, 3.732723379826009] Optimization terminated successfully. Current function value: -5.582532 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.27268431 3.76942833] Tmp Energy: -5.582531754115308 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.2858169078826913, 3.9193595488173094] Optimization terminated successfully. Current function value: -5.582532 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [2.2726843 3.76942837] Tmp Energy: -5.582531754115309 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.2858169078826913, 4.10599571780861] Optimization terminated successfully. Current function value: -5.582532 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.2726843 3.76942836] Tmp Energy: -5.582531754115313 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.2858169078826913, 4.29263188679991] Optimization terminated successfully. Current function value: -5.582532 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.27268431 3.76942835] Tmp Energy: -5.582531754115313 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.2858169078826913, 4.47926805579121] Optimization terminated successfully. Current function value: -5.582532 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [2.2726843 3.76942836] Tmp Energy: -5.582531754115315 -------- Lattice Constants: [2.2726843 3.76942838] Energy: -5.582531754115318 Lattice Constants: 2.272684295268144 3.769428378374912 [ { "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" [ "Si" "Si" ] } "a" { "source-value" 2.272684295268144 "source-unit" "angstrom" } "c" { "source-value" 3.769428378374912 "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" 5.582531754115318 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.272684295268144 "source-unit" "angstrom" } "c" { "source-value" 3.769428378374912 "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" } } ]