Element = Lattice = Model = Element: C Lattice: hcp Model: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_003 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: -2.890264 Iterations: 33 Function evaluations: 68 Tmp Lattice Constants: [1.9368047] Tmp Energy: -2.8902644716943096 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.890264 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [1.93680471] Tmp Energy: -2.890264471694309 -------- 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: [1.936804704368115, 2.5302310704660815] Optimization terminated successfully. Current function value: -4.079158 Iterations: 79 Function evaluations: 158 Tmp Lattice Constants: [2.48854976 2.14709673] Tmp Energy: -4.079157803404991 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.936804704368115, 2.6883705123702115] Optimization terminated successfully. Current function value: -4.079158 Iterations: 80 Function evaluations: 165 Tmp Lattice Constants: [2.48854976 2.14709673] Tmp Energy: -4.079157803404995 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.936804704368115, 2.846509954274342] Optimization terminated successfully. Current function value: -4.079158 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.48854973 2.14709672] Tmp Energy: -4.0791578034049865 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.936804704368115, 3.0046493961784715] Optimization terminated successfully. Current function value: -4.079158 Iterations: 79 Function evaluations: 171 Tmp Lattice Constants: [2.48854978 2.14709672] Tmp Energy: -4.079157803404992 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.936804704368115, 3.162788838082602] Optimization terminated successfully. Current function value: -2.890265 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [1.93663684 3.16333749] Tmp Energy: -2.890264634304548 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.936804704368115, 3.3209282799867323] Optimization terminated successfully. Current function value: -4.079158 Iterations: 88 Function evaluations: 177 Tmp Lattice Constants: [2.48854974 2.14709672] Tmp Energy: -4.07915780340499 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.936804704368115, 3.4790677218908623] Optimization terminated successfully. Current function value: -2.873795 Iterations: 88 Function evaluations: 215 Tmp Lattice Constants: [1.85702188 4.33343232] Tmp Energy: -2.8737951651513303 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.936804704368115, 3.637207163794992] Optimization terminated successfully. Current function value: -2.873795 Iterations: 82 Function evaluations: 194 Tmp Lattice Constants: [1.85702188 3.95649014] Tmp Energy: -2.8737951651513303 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.936804704368115, 3.7953466056991223] Optimization terminated successfully. Current function value: -2.873795 Iterations: 94 Function evaluations: 227 Tmp Lattice Constants: [1.85702188 4.34793582] Tmp Energy: -2.8737951651513307 -------- Lattice Constants: [2.48854976 2.14709673] Energy: -4.079157803404995 Lattice Constants: 2.4885497579383618 2.147096727044264 [ { "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" 2.4885497579383618 "source-unit" "angstrom" } "c" { "source-value" 2.147096727044264 "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" 4.079157803404995 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.4885497579383618 "source-unit" "angstrom" } "c" { "source-value" 2.147096727044264 "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" } } ]