Element = Lattice = Model = Element: C Lattice: hcp Model: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_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: -3.663899 Iterations: 32 Function evaluations: 66 Tmp Lattice Constants: [1.86340452] Tmp Energy: -3.663899116568032 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.25] Tmp Energy: 0.0 -------- 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: [1.8634045230224732, 2.4343414750929755] Optimization terminated successfully. Current function value: -5.351689 Iterations: 81 Function evaluations: 166 Tmp Lattice Constants: [2.46898605 1.99869326] Tmp Energy: -5.351688503299213 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.8634045230224732, 2.586487817286286] Optimization terminated successfully. Current function value: -5.351689 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [2.46898604 1.99869326] Tmp Energy: -5.351688503299212 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.8634045230224732, 2.7386341594795973] Optimization terminated successfully. Current function value: -5.351689 Iterations: 82 Function evaluations: 168 Tmp Lattice Constants: [2.46898604 1.99869326] Tmp Energy: -5.351688503299212 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.8634045230224732, 2.890780501672908] Optimization terminated successfully. Current function value: -5.351689 Iterations: 81 Function evaluations: 167 Tmp Lattice Constants: [2.46898604 1.99869326] Tmp Energy: -5.351688503299217 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.8634045230224732, 3.042926843866219] Optimization terminated successfully. Current function value: -4.524438 Iterations: 91 Function evaluations: 201 Tmp Lattice Constants: [1.7698063 3.54258872] Tmp Energy: -4.524437631228666 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.8634045230224732, 3.1950731860595303] Optimization terminated successfully. Current function value: -4.524438 Iterations: 88 Function evaluations: 191 Tmp Lattice Constants: [1.7698063 3.55040514] Tmp Energy: -4.5244376312286665 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.8634045230224732, 3.3472195282528414] Optimization terminated successfully. Current function value: -4.524438 Iterations: 88 Function evaluations: 199 Tmp Lattice Constants: [1.7698063 3.54832268] Tmp Energy: -4.5244376312286665 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.8634045230224732, 3.4993658704461517] Optimization terminated successfully. Current function value: -4.524438 Iterations: 87 Function evaluations: 199 Tmp Lattice Constants: [1.7698063 3.81439884] Tmp Energy: -4.524437631228667 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.8634045230224732, 3.651512212639463] Optimization terminated successfully. Current function value: -4.524438 Iterations: 79 Function evaluations: 192 Tmp Lattice Constants: [1.7698063 3.59910864] Tmp Energy: -4.524437631228666 -------- Lattice Constants: [2.46898604 1.99869326] Energy: -5.351688503299217 Lattice Constants: 2.468986037738543 1.9986932647920341 [ { "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" 2.468986037738543 "source-unit" "angstrom" } "c" { "source-value" 1.9986932647920341 "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" 5.351688503299217 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.468986037738543 "source-unit" "angstrom" } "c" { "source-value" 1.9986932647920341 "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" } } ]