Element = Lattice = Model = Element: C Lattice: hcp Model: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 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: -14.082291 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 1.9213264733552953, total energy = -14.082290653503073 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: -14.082291 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 1.9213264750200327, total energy = -14.082290653503069 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: -14.082291 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 1.9213264742866158, total energy = -14.08229065350307 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: -14.082291 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 1.9213264769525293, total energy = -14.08229065350306 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: -14.082291 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 1.9213264751248074, total energy = -14.082290653503055 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: -14.082291 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 1.9213264743797482, total energy = -14.082290653503051 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: -14.082291 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 1.9213264773134147, total energy = -14.08229065350305 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: -14.082291 Iterations: 31 Function evaluations: 65 Results for this minimization: a = 1.9213264767313376, total energy = -14.08229065350305 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: -14.082291 Iterations: 32 Function evaluations: 66 Results for this minimization: a = 1.9213264763355253, total energy = -14.082290653503057 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: -14.082291 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 1.9213264755206179, total energy = -14.082290653503058 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 = [1.92132647] Angstroms and c = 2.510010394144839 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -21.804805 Iterations: 80 Function evaluations: 165 Results for this minimization: a = 2.4504408425267927, c = 2.096452878415266, total energy = -21.80480520805074 Attempting to perform relaxation using initial lattice constant guess of a = [1.92132647] Angstroms and c = 2.6668860437788915 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -21.804805 Iterations: 75 Function evaluations: 160 Results for this minimization: a = 2.450440845275403, c = 2.096452872552166, total energy = -21.80480520805079 Attempting to perform relaxation using initial lattice constant guess of a = [1.92132647] Angstroms and c = 2.823761693412944 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -21.804805 Iterations: 73 Function evaluations: 152 Results for this minimization: a = 2.450440849527808, c = 2.0964528784592806, total energy = -21.80480520805078 Attempting to perform relaxation using initial lattice constant guess of a = [1.92132647] Angstroms and c = 2.980637343046997 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -21.804805 Iterations: 99 Function evaluations: 204 Results for this minimization: a = 2.4504408248308778, c = 2.096452867999398, total energy = -21.80480520805077 Attempting to perform relaxation using initial lattice constant guess of a = [1.92132647] Angstroms and c = 3.1375129926810494 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -14.082325 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 1.9202205413921956, c = 3.1411288088702776, total energy = -14.08232545019858 Attempting to perform relaxation using initial lattice constant guess of a = [1.92132647] Angstroms and c = 3.294388642315102 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -21.804805 Iterations: 86 Function evaluations: 180 Results for this minimization: a = 2.4504408393218187, c = 2.0964528804740814, total energy = -21.804805208050748 Attempting to perform relaxation using initial lattice constant guess of a = [1.92132647] Angstroms and c = 3.4512642919491547 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -21.804805 Iterations: 91 Function evaluations: 186 Results for this minimization: a = 2.450440850070331, c = 2.0964528771130704, total energy = -21.80480520805077 Attempting to perform relaxation using initial lattice constant guess of a = [1.92132647] Angstroms and c = 3.6081399415832074 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -14.082325 Iterations: 82 Function evaluations: 168 Results for this minimization: a = 1.9202205578647535, c = 3.1411287497069518, total energy = -14.082325450198576 Attempting to perform relaxation using initial lattice constant guess of a = [1.92132647] Angstroms and c = 3.76501559121726 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -14.082325 Iterations: 145 Function evaluations: 280 Results for this minimization: a = 1.9202205485953354, c = 3.1411287877155396, total energy = -14.082325450198582 Attempting to perform relaxation using initial lattice constant guess of a = [1.92132647] Angstroms and c = 3.9218912408513127 = ([2.04124145] * a) Angstroms Optimization terminated successfully. Current function value: -21.804805 Iterations: 112 Function evaluations: 226 Results for this minimization: a = 2.4504408329947722, c = 2.0964528661321458, total energy = -21.804805208050706