Element = Lattice = Model = Element: C Lattice: hcp Model: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_003 Computed model cutoff of 1.9999999941513362 Angstroms Computed isolated atomic energy of 0.0 eV for species C ============================================================================== ============================================================================== Starting optimization to find optimum lattice constant 'a' with c/a fixed to sqrt(8/3) ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.655596 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 1.8634045213460941, total energy = -14.655596466272126 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.655596 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 1.8634045230690393, total energy = -14.65559646627213 Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.655596 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 1.863404521951452, total energy = -14.655596466272137 Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.655596 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 1.8634045213228112, total energy = -14.655596466272133 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.655596 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 1.8634045198559772, total energy = -14.655596466272122 Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.655596 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 1.863404521532357, total energy = -14.65559646627214 Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.655596 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 1.863404524698853, total energy = -14.655596466272126 Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.655596 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 1.863404521602206, total energy = -14.655596466272128 Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.655596 Iterations: 33 Function evaluations: 68 Results for this minimization: a = 1.8634045209735635, total energy = -14.65559646627213 Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 31 Function evaluations: 92 Results for this minimization: a = 2.125, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 2.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 2.25, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 2.375, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 2.5, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 2.625, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 2.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 2.75, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 2.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 2.875, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 3.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.0, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 3.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.125, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 3.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.25, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.375, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.5, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 2.434341473146296 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -21.406754 Iterations: 83 Function evaluations: 167 Results for this minimization: a = 2.4689860412435696, c = 1.9986932630986378, total energy = -21.406754013196853 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 2.5864878152179394 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -21.406754 Iterations: 80 Function evaluations: 166 Results for this minimization: a = 2.46898603989542, c = 1.9986932604821186, total energy = -21.406754013196853 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 2.738634157289583 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -21.406754 Iterations: 79 Function evaluations: 162 Results for this minimization: a = 2.4689860381303275, c = 1.9986932635236951, total energy = -21.406754013196856 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 2.8907804993612265 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -21.406754 Iterations: 83 Function evaluations: 168 Results for this minimization: a = 2.4689860379914776, c = 1.9986932638096033, total energy = -21.406754013196867 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 3.04292684143287 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -18.097751 Iterations: 84 Function evaluations: 193 Results for this minimization: a = 1.7698062989259387, c = 3.543296098796584, total energy = -18.09775052491467 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 3.1950731835045136 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -18.097751 Iterations: 91 Function evaluations: 208 Results for this minimization: a = 1.7698063004907523, c = 3.5554226987930244, total energy = -18.097750524914666 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 3.347219525576157 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -18.097751 Iterations: 85 Function evaluations: 201 Results for this minimization: a = 1.7698063007276423, c = 3.626614176256017, total energy = -18.097750524914673 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 3.4993658676478008 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -18.097751 Iterations: 82 Function evaluations: 202 Results for this minimization: a = 1.7698062965956347, c = 3.6747360395769944, total energy = -18.09775052491467 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 3.6515122097194443 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -18.097751 Iterations: 79 Function evaluations: 184 Results for this minimization: a = 1.7698063009576837, c = 3.598031012365796, total energy = -18.097750524914662