Element = Lattice = Model = Element: C Lattice: hcp Model: Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 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: -2.975634 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [1.97872857] Tmp Energy: -2.97563417916 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.975634 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [1.97872856] Tmp Energy: -2.97563417916 -------- 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: [1.9787285601196336, 2.5850001662747575] Optimization terminated successfully. Current function value: -3.894141 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.36186225 2.9160542 ] Tmp Energy: -3.89414085713 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.9787285601196336, 2.7465626766669295] Optimization terminated successfully. Current function value: -3.894141 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.36186223 2.91605422] Tmp Energy: -3.89414085713 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.9787285601196336, 2.908125187059102] Optimization terminated successfully. Current function value: -3.894141 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.36186225 2.91605417] Tmp Energy: -3.89414085713 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.9787285601196336, 3.069687697451274] Optimization terminated successfully. Current function value: -3.894141 Iterations: 89 Function evaluations: 185 Tmp Lattice Constants: [2.36186227 2.91605415] Tmp Energy: -3.89414085713 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.9787285601196336, 3.2312502078434466] Optimization terminated successfully. Current function value: -3.894141 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.36186224 2.91605419] Tmp Energy: -3.89414085713 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.9787285601196336, 3.392812718235619] Optimization terminated successfully. Current function value: -3.177659 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [1.89708374 3.42183716] Tmp Energy: -3.17765946553 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.9787285601196336, 3.5543752286277916] Optimization terminated successfully. Current function value: -3.177659 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [1.89708375 3.42183716] Tmp Energy: -3.17765946553 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.9787285601196336, 3.7159377390199633] Optimization terminated successfully. Current function value: -3.177659 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [1.89708374 3.42183717] Tmp Energy: -3.17765946553 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.9787285601196336, 3.877500249412136] Optimization terminated successfully. Current function value: -3.177659 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [1.89708374 3.42183718] Tmp Energy: -3.17765946553 -------- Lattice Constants: [2.36186227 2.91605415] Energy: -3.89414085713 Lattice Constants: 2.36186227386 2.916054148 [ { "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" 2.361862273861189 "source-unit" "angstrom" } "c" { "source-value" 2.916054147999581 "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" 3.894140857128211 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.361862273861189 "source-unit" "angstrom" } "c" { "source-value" 2.916054147999581 "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" } } ]