Element = Lattice = Model = Element: Cu 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: -8.045729 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.55059254] Tmp Energy: -8.045729045845736 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.045729 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.55059227] Tmp Energy: -8.04572904584431 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.045729 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.55059254] Tmp Energy: -8.045729045845736 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.045729 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.55059254] Tmp Energy: -8.0457290458456 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.045729 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.55059254] Tmp Energy: -8.045729045846015 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5505925362929687, 3.332080136356778] Optimization terminated successfully. Current function value: -8.054701 Iterations: 69 Function evaluations: 155 Tmp Lattice Constants: [2.53156031 4.22085091] Tmp Energy: -8.054701018505432 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5505925362929687, 3.540335144879076] Optimization terminated successfully. Current function value: -8.054701 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.53156037 4.22085086] Tmp Energy: -8.054701018505666 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5505925362929687, 3.748590153401375] Optimization terminated successfully. Current function value: -8.054701 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.53156019 4.22085161] Tmp Energy: -8.054701018505263 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5505925362929687, 3.956845161923673] Optimization terminated successfully. Current function value: -8.054701 Iterations: 64 Function evaluations: 143 Tmp Lattice Constants: [2.5315599 4.22085168] Tmp Energy: -8.054701018504216 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5505925362929687, 4.165100170445972] Optimization terminated successfully. Current function value: -8.054701 Iterations: 63 Function evaluations: 147 Tmp Lattice Constants: [2.53156012 4.22085165] Tmp Energy: -8.054701018505934 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5505925362929687, 4.3733551789682705] Optimization terminated successfully. Current function value: -8.054701 Iterations: 66 Function evaluations: 149 Tmp Lattice Constants: [2.53156028 4.22085097] Tmp Energy: -8.054701018505384 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5505925362929687, 4.581610187490569] Optimization terminated successfully. Current function value: -8.054701 Iterations: 66 Function evaluations: 150 Tmp Lattice Constants: [2.53156032 4.22085194] Tmp Energy: -8.054701018505165 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5505925362929687, 4.789865196012867] Optimization terminated successfully. Current function value: -8.054701 Iterations: 72 Function evaluations: 161 Tmp Lattice Constants: [2.53156037 4.22085172] Tmp Energy: -8.05470101850543 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5505925362929687, 4.998120204535166] Optimization terminated successfully. Current function value: -8.054701 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.53156008 4.22085233] Tmp Energy: -8.054701018503831 -------- Lattice Constants: [2.53156012 4.22085165] Energy: -8.054701018505934 Lattice Constants: 2.531560122124768 4.220851645551372 [ { "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" 2.531560122124768 "source-unit" "angstrom" } "c" { "source-value" 4.220851645551372 "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" 8.054701018505934 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.531560122124768 "source-unit" "angstrom" } "c" { "source-value" 4.220851645551372 "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" } } ]