Element = Lattice = Model = Element: C Lattice: hcp Model: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_002 Computed model cutoff of 2.09999999832366 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: -11.937178 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 1.9286962628364583, total energy = -11.93717755961388 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: -11.937178 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 1.9286962668411434, total energy = -11.937177559613888 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: -11.937178 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 1.9286962673068047, total energy = -11.937177559613882 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: -11.937178 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 1.9286962660728042, total energy = -11.937177559613884 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: -11.937178 Iterations: 34 Function evaluations: 69 Results for this minimization: a = 1.9286962655838598, total energy = -11.937177559613893 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: -11.937178 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 1.9286962656071411, total energy = -11.937177559613891 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: -11.937178 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 1.9286962641403076, total energy = -11.93717755961389 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: -11.937178 Iterations: 31 Function evaluations: 67 Results for this minimization: a = 1.9286962654441595, total energy = -11.937177559613882 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: -11.937178 Iterations: 32 Function evaluations: 66 Results for this minimization: a = 1.9286962658166884, total energy = -11.937177559613886 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: -11.937178 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 1.928696263581514, total energy = -11.937177559613886 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 = [1.92869627] Angstroms and c = 2.5196382503956722 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.846241 Iterations: 76 Function evaluations: 157 Results for this minimization: a = 2.539553584725383, c = 2.09830980957454, total energy = -17.846241336992517 Attempting to perform relaxation using initial lattice constant guess of a = [1.92869627] Angstroms and c = 2.677115641045402 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.846241 Iterations: 81 Function evaluations: 169 Results for this minimization: a = 2.539553582767924, c = 2.0983098095624597, total energy = -17.84624133699254 Attempting to perform relaxation using initial lattice constant guess of a = [1.92869627] Angstroms and c = 2.8345930316951313 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.846241 Iterations: 76 Function evaluations: 157 Results for this minimization: a = 2.5395535863204133, c = 2.0983098233382487, total energy = -17.84624133699251 Attempting to perform relaxation using initial lattice constant guess of a = [1.92869627] Angstroms and c = 2.992070422344861 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.846241 Iterations: 73 Function evaluations: 152 Results for this minimization: a = 2.5395535841227446, c = 2.0983098076092315, total energy = -17.84624133699254 Attempting to perform relaxation using initial lattice constant guess of a = [1.92869627] Angstroms and c = 3.1495478129945904 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -12.254208 Iterations: 92 Function evaluations: 204 Results for this minimization: a = 1.8475090459768981, c = 3.637855429736433, total energy = -12.254208418787348 Attempting to perform relaxation using initial lattice constant guess of a = [1.92869627] Angstroms and c = 3.30702520364432 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -12.254208 Iterations: 84 Function evaluations: 189 Results for this minimization: a = 1.8475090478897547, c = 3.6927869401875526, total energy = -12.254208418787346 Attempting to perform relaxation using initial lattice constant guess of a = [1.92869627] Angstroms and c = 3.4645025942940495 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -12.254208 Iterations: 77 Function evaluations: 190 Results for this minimization: a = 1.847509045333123, c = 3.6455929810090035, total energy = -12.25420841878735 Attempting to perform relaxation using initial lattice constant guess of a = [1.92869627] Angstroms and c = 3.621979984943779 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -12.254208 Iterations: 79 Function evaluations: 179 Results for this minimization: a = 1.847509042720974, c = 3.797172899374053, total energy = -12.254208418787343 Attempting to perform relaxation using initial lattice constant guess of a = [1.92869627] Angstroms and c = 3.7794573755935086 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -12.254208 Iterations: 88 Function evaluations: 203 Results for this minimization: a = 1.8475090449841716, c = 3.7635951277594364, total energy = -12.25420841878735