Element = Lattice = Model = Element: Si Lattice: hcp Model: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_002 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: -3.867699 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.75593708] Tmp Energy: -3.86769852450102 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.867699 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.75593707] Tmp Energy: -3.8676985245010194 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.867699 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.75593708] Tmp Energy: -3.867698524501021 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.867699 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.75593708] Tmp Energy: -3.8676985245010194 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.867699 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.75593708] Tmp Energy: -3.8676985245010203 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7559370771050453, 3.6003411211331526] Optimization terminated successfully. Current function value: -4.310980 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [3.56929586 2.99859597] Tmp Energy: -4.310980342664739 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7559370771050453, 3.8253624412039744] Optimization terminated successfully. Current function value: -4.310980 Iterations: 80 Function evaluations: 166 Tmp Lattice Constants: [3.56929589 2.998596 ] Tmp Energy: -4.310980342664812 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7559370771050453, 4.050383761274797] Optimization terminated successfully. Current function value: -3.867699 Iterations: 78 Function evaluations: 167 Tmp Lattice Constants: [2.75593374 4.50043733] Tmp Energy: -3.8676985246688718 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7559370771050453, 4.275405081345618] Optimization terminated successfully. Current function value: -3.867699 Iterations: 62 Function evaluations: 139 Tmp Lattice Constants: [2.75593372 4.50043742] Tmp Energy: -3.8676985246688833 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7559370771050453, 4.500426401416441] Optimization terminated successfully. Current function value: -3.867699 Iterations: 66 Function evaluations: 138 Tmp Lattice Constants: [2.75593373 4.50043733] Tmp Energy: -3.8676985246688673 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7559370771050453, 4.725447721487263] Optimization terminated successfully. Current function value: -3.867699 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.75593368 4.50043742] Tmp Energy: -3.867698524668842 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7559370771050453, 4.950469041558085] Optimization terminated successfully. Current function value: -3.867699 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.75593374 4.50043725] Tmp Energy: -3.867698524668852 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7559370771050453, 5.175490361628906] Optimization terminated successfully. Current function value: -3.867699 Iterations: 81 Function evaluations: 173 Tmp Lattice Constants: [2.75593374 4.50043731] Tmp Energy: -3.8676985246688687 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7559370771050453, 5.4005116816997285] Optimization terminated successfully. Current function value: -3.408347 Iterations: 90 Function evaluations: 211 Tmp Lattice Constants: [2.63911753 5.97676729] Tmp Energy: -3.408346695526653 -------- Lattice Constants: [3.56929589 2.998596 ] Energy: -4.310980342664812 Lattice Constants: 3.5692958851284686 2.9985959977532683 [ { "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" 3.5692958851284686 "source-unit" "angstrom" } "c" { "source-value" 2.9985959977532683 "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" 4.310980342664812 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.5692958851284686 "source-unit" "angstrom" } "c" { "source-value" 2.9985959977532683 "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" } } ]