Element = Lattice = Model = Element: C Lattice: hcp Model: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 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 = -14.65559646627213 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: 72 Results for this minimization: a = 1.8634045219514528, total energy = -14.655596466272144 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: 70 Results for this minimization: a = 1.8634045221377167, total energy = -14.655596466272137 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: 31 Function evaluations: 64 Results for this minimization: a = 1.8634045233950016, 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: 31 Function evaluations: 65 Results for this minimization: a = 1.863404521951452, total energy = -14.655596466272137 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: 32 Function evaluations: 66 Results for this minimization: a = 1.8634045217186213, total energy = -14.655596466272131 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 = 2.4343414736938 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -21.406754 Iterations: 80 Function evaluations: 166 Results for this minimization: a = 2.4689860360467293, c = 1.9986932649278786, total energy = -21.406754013196863 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 2.5864878157996625 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -21.406754 Iterations: 79 Function evaluations: 165 Results for this minimization: a = 2.468986041569745, c = 1.998693260594719, total energy = -21.406754013196856 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 2.738634157905525 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -21.406754 Iterations: 76 Function evaluations: 156 Results for this minimization: a = 2.468986049682658, c = 1.9986932613834028, total energy = -21.406754013196842 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 2.8907805000113873 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -21.406754 Iterations: 78 Function evaluations: 158 Results for this minimization: a = 2.4689860295569437, c = 1.998693267239838, total energy = -21.40675401319685 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 3.0429268421172497 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -18.097751 Iterations: 85 Function evaluations: 186 Results for this minimization: a = 1.769806299098085, c = 3.543931693606159, total energy = -18.097750524914666 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 3.195073184223112 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -18.097751 Iterations: 81 Function evaluations: 182 Results for this minimization: a = 1.7698063015835412, c = 3.5339094946967107, total energy = -18.097750524914677 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 3.3472195263289746 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -18.097751 Iterations: 92 Function evaluations: 214 Results for this minimization: a = 1.7698062997707802, c = 3.849688486596384, total energy = -18.09775052491468 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 3.499365868434837 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -18.097751 Iterations: 80 Function evaluations: 195 Results for this minimization: a = 1.7698062978180091, c = 3.768371415405929, total energy = -18.097750524914666 Attempting to perform relaxation using initial lattice constant guess of a = [1.86340452] Angstroms and c = 3.6515122105406994 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -18.097751 Iterations: 93 Function evaluations: 215 Results for this minimization: a = 1.7698062988375756, c = 4.266697866835262, total energy = -18.09775052491467