Element = Lattice = Model = Element: Si Lattice: hcp Model: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_003 Computed model cutoff of 2.9599999915808666 Angstroms Computed isolated atomic energy of 0.0 eV for species Si ============================================================================== ============================================================================== 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: -15.815132 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.7206154197454486, total energy = -15.815131941033995 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: -15.815132 Iterations: 40 Function evaluations: 82 Results for this minimization: a = 2.720615414483473, total energy = -15.815131941034 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: -15.815132 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.720615416765213, total energy = -15.815131941033997 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: -15.815132 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.7206154227256834, total energy = -15.815131941033993 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: -15.815132 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.720615420630205, total energy = -15.815131941033998 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: -15.815132 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.720615416171497, total energy = -15.815131941034 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: -15.815132 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.7206154188141225, total energy = -15.815131941033997 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: -15.815132 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.7206154196173884, total energy = -15.815131941033995 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: -15.815132 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.720615417510273, total energy = -15.815131941033998 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: -15.815132 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.7206154151353985, total energy = -15.815131941033993 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: -15.815132 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.7206154186744254, total energy = -15.815131941034002 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: -15.815132 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.720615414204076, total energy = -15.815131941033995 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: -15.815132 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.7206154166487977, total energy = -15.815131941033995 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: -15.815132 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.720615419303068, total energy = -15.815131941033997 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: -15.815132 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.7206154188839715, total energy = -15.815131941033997 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: -15.815132 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.7206154193321694, total energy = -15.815131941033998 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: -15.815132 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.7206154160201548, total energy = -15.815131941033993 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 = [2.72061542] Angstroms and c = 3.5541970997870758 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -16.348590 Iterations: 73 Function evaluations: 163 Results for this minimization: a = 4.0176298965165085, c = 2.589919843865907, total energy = -16.34858993921827 Attempting to perform relaxation using initial lattice constant guess of a = [2.72061542] Angstroms and c = 3.776334418523768 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -15.818350 Iterations: 72 Function evaluations: 150 Results for this minimization: a = 2.714718268575142, c = 4.462108604416951, total energy = -15.818350437192906 Attempting to perform relaxation using initial lattice constant guess of a = [2.72061542] Angstroms and c = 3.99847173726046 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -15.818350 Iterations: 73 Function evaluations: 148 Results for this minimization: a = 2.7147182721148306, c = 4.46210859970487, total energy = -15.818350437192906 Attempting to perform relaxation using initial lattice constant guess of a = [2.72061542] Angstroms and c = 4.220609055997152 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -15.818350 Iterations: 66 Function evaluations: 143 Results for this minimization: a = 2.714718263466671, c = 4.462108625222961, total energy = -15.818350437192905 Attempting to perform relaxation using initial lattice constant guess of a = [2.72061542] Angstroms and c = 4.4427463747338445 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -15.818350 Iterations: 65 Function evaluations: 135 Results for this minimization: a = 2.714718268770347, c = 4.46210861035084, total energy = -15.818350437192905 Attempting to perform relaxation using initial lattice constant guess of a = [2.72061542] Angstroms and c = 4.664883693470537 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -15.818350 Iterations: 68 Function evaluations: 142 Results for this minimization: a = 2.7147182704388264, c = 4.462108600269117, total energy = -15.818350437192905 Attempting to perform relaxation using initial lattice constant guess of a = [2.72061542] Angstroms and c = 4.887021012207229 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -15.818350 Iterations: 74 Function evaluations: 153 Results for this minimization: a = 2.714718265650737, c = 4.462108616194989, total energy = -15.818350437192903 Attempting to perform relaxation using initial lattice constant guess of a = [2.72061542] Angstroms and c = 5.109158330943921 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -15.818350 Iterations: 79 Function evaluations: 164 Results for this minimization: a = 2.714718263040904, c = 4.462108617635129, total energy = -15.818350437192903 Attempting to perform relaxation using initial lattice constant guess of a = [2.72061542] Angstroms and c = 5.331295649680613 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -13.443569 Iterations: 85 Function evaluations: 207 Results for this minimization: a = 2.606835211228437, c = 5.388427685877453, total energy = -13.44356894095675