Element = Lattice = Model = Element: C Lattice: hcp Model: Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_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: -1.654198 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [1.97649108] Tmp Energy: -1.6541982342437036 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.654198 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [1.97649108] Tmp Energy: -1.6541982342421755 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.5] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.75] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [3.] Tmp Energy: 0.0 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.9764910817146302, 2.5820771367266215] Optimization terminated successfully. Current function value: -2.399633 Iterations: 81 Function evaluations: 164 Tmp Lattice Constants: [2.5576105 2.14773801] Tmp Energy: -2.3996333920203323 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.9764910817146302, 2.743456957772035] Optimization terminated successfully. Current function value: -2.399633 Iterations: 79 Function evaluations: 156 Tmp Lattice Constants: [2.55761051 2.14773801] Tmp Energy: -2.39963339202033 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.9764910817146302, 2.904836778817449] Optimization terminated successfully. Current function value: -2.399633 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.55761049 2.14773802] Tmp Energy: -2.3996333920203297 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.9764910817146302, 3.0662165998628628] Optimization terminated successfully. Current function value: -2.546414 Iterations: 77 Function evaluations: 184 Tmp Lattice Constants: [1.84279678 4.31239051] Tmp Energy: -2.5464135682898013 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.9764910817146302, 3.227596420908277] Optimization terminated successfully. Current function value: -2.546414 Iterations: 76 Function evaluations: 183 Tmp Lattice Constants: [1.84279719 4.29194184] Tmp Energy: -2.5464135682944526 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.9764910817146302, 3.388976241953691] Optimization terminated successfully. Current function value: -2.546414 Iterations: 90 Function evaluations: 203 Tmp Lattice Constants: [1.84279706 4.29027796] Tmp Energy: -2.546413568293366 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.9764910817146302, 3.550356062999105] Optimization terminated successfully. Current function value: -2.546414 Iterations: 74 Function evaluations: 171 Tmp Lattice Constants: [1.84279689 4.24752794] Tmp Energy: -2.5464135682912206 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.9764910817146302, 3.711735884044518] Optimization terminated successfully. Current function value: -2.546414 Iterations: 73 Function evaluations: 179 Tmp Lattice Constants: [1.84279722 4.3458827 ] Tmp Energy: -2.546413568292739 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.9764910817146302, 3.873115705089932] Optimization terminated successfully. Current function value: -2.546414 Iterations: 78 Function evaluations: 189 Tmp Lattice Constants: [1.84279719 4.2978714 ] Tmp Energy: -2.546413568294232 -------- Lattice Constants: [1.84279719 4.29194184] Energy: -2.5464135682944526 Lattice Constants: 1.842797192084459 4.291941836522551 [ { "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" [ "C" "C" ] } "a" { "source-value" 1.842797192084459 "source-unit" "angstrom" } "c" { "source-value" 4.291941836522551 "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" 2.5464135682944526 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 1.842797192084459 "source-unit" "angstrom" } "c" { "source-value" 4.291941836522551 "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" } } ]