Element = Lattice = Model = Element: C Lattice: hcp Model: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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: -3.795774 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.28120246] Tmp Energy: -3.795773882085781 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.795774 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.28120245] Tmp Energy: -3.7957738820858005 -------- 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: 94 Tmp Lattice Constants: [2.625] 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: [2.2812024528393517, 2.980150405035637] Optimization terminated successfully. Current function value: -5.144091 Iterations: 84 Function evaluations: 165 Tmp Lattice Constants: [2.49926205 2.49391687] Tmp Energy: -5.144091314898875 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.2812024528393517, 3.166409805350364] Optimization terminated successfully. Current function value: -5.144091 Iterations: 82 Function evaluations: 165 Tmp Lattice Constants: [2.49926205 2.49391687] Tmp Energy: -5.144091314898876 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.2812024528393517, 3.3526692056650913] Optimization terminated successfully. Current function value: -5.144091 Iterations: 78 Function evaluations: 158 Tmp Lattice Constants: [2.49926205 2.49391687] Tmp Energy: -5.144091314898878 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.2812024528393517, 3.5389286059798186] Optimization terminated successfully. Current function value: -5.144091 Iterations: 89 Function evaluations: 178 Tmp Lattice Constants: [2.49926205 2.49391687] Tmp Energy: -5.144091314898879 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.2812024528393517, 3.725188006294546] Optimization terminated successfully. Current function value: -4.788218 Iterations: 94 Function evaluations: 212 Tmp Lattice Constants: [1.90112654 4.53869745] Tmp Energy: -4.788218476361437 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.2812024528393517, 3.9114474066092733] Optimization terminated successfully. Current function value: -4.788218 Iterations: 95 Function evaluations: 206 Tmp Lattice Constants: [1.90112654 4.68745848] Tmp Energy: -4.788218476361436 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.2812024528393517, 4.097706806924001] Optimization terminated successfully. Current function value: -4.788218 Iterations: 85 Function evaluations: 187 Tmp Lattice Constants: [1.90112655 4.70506568] Tmp Energy: -4.788218476361437 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.2812024528393517, 4.283966207238728] Optimization terminated successfully. Current function value: -4.788218 Iterations: 88 Function evaluations: 194 Tmp Lattice Constants: [1.90112654 4.70338209] Tmp Energy: -4.788218476361434 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.2812024528393517, 4.470225607553455] Optimization terminated successfully. Current function value: -4.788218 Iterations: 84 Function evaluations: 194 Tmp Lattice Constants: [1.90112654 5.1980964 ] Tmp Energy: -4.788218476361437 -------- Lattice Constants: [2.49926205 2.49391687] Energy: -5.144091314898879 Lattice Constants: 2.4992620504684857 2.493916870340609 [ { "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" 2.4992620504684857 "source-unit" "angstrom" } "c" { "source-value" 2.493916870340609 "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" 5.144091314898879 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.4992620504684857 "source-unit" "angstrom" } "c" { "source-value" 2.493916870340609 "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" } } ]