Element = Lattice = Model = Element: Cu Lattice: hcp Model: Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Cu__SM_316120381362_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: -3.530639 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.56081943] Tmp Energy: -3.5306394717040614 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.530639 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.56081937] Tmp Energy: -3.5306394717040774 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.530639 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.56081946] Tmp Energy: -3.530639471704076 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.530639 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.56081937] Tmp Energy: -3.5306394717040965 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.530639 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.56081948] Tmp Energy: -3.5306394717040446 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.560819368064403, 3.345440413436936] Optimization terminated successfully. Current function value: -3.530800 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.55557741 4.19900613] Tmp Energy: -3.530800047595389 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.560819368064403, 3.5545304392767445] Optimization terminated successfully. Current function value: -3.530800 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.5555774 4.19900612] Tmp Energy: -3.5308000475953896 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.560819368064403, 3.7636204651165532] Optimization terminated successfully. Current function value: -3.530800 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.55557741 4.19900613] Tmp Energy: -3.5308000475953887 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.560819368064403, 3.9727104909563615] Optimization terminated successfully. Current function value: -3.530800 Iterations: 65 Function evaluations: 138 Tmp Lattice Constants: [2.55557741 4.19900612] Tmp Energy: -3.530800047595389 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.560819368064403, 4.18180051679617] Optimization terminated successfully. Current function value: -3.530800 Iterations: 61 Function evaluations: 134 Tmp Lattice Constants: [2.5555774 4.19900614] Tmp Energy: -3.530800047595389 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.560819368064403, 4.3908905426359786] Optimization terminated successfully. Current function value: -3.530800 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [2.55557741 4.19900611] Tmp Energy: -3.530800047595389 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.560819368064403, 4.599980568475788] Optimization terminated successfully. Current function value: -3.530800 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.55557742 4.19900609] Tmp Energy: -3.530800047595388 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.560819368064403, 4.809070594315595] Optimization terminated successfully. Current function value: -3.530800 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.5555774 4.19900614] Tmp Energy: -3.5308000475953896 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.560819368064403, 5.018160620155404] Optimization terminated successfully. Current function value: -3.530800 Iterations: 79 Function evaluations: 162 Tmp Lattice Constants: [2.5555774 4.19900614] Tmp Energy: -3.5308000475953896 -------- Lattice Constants: [2.5555774 4.19900612] Energy: -3.5308000475953896 Lattice Constants: 2.5555774002076834 4.199006121106204 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.5555774002076834 "source-unit" "angstrom" } "c" { "source-value" 4.199006121106204 "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" 3.5308000475953896 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5555774002076834 "source-unit" "angstrom" } "c" { "source-value" 4.199006121106204 "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" } } ]