Element = Lattice = Model = Element: N Lattice: hcp Model: MEAM_LAMMPS_KimLee_2008_TiN__MO_070542625990_000 Computed model cutoff of 4.599999997057051 Angstroms Computed isolated atomic energy of 0.0 eV for species N ============================================================================== ============================================================================== 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: 0.000000 Iterations: 41 Function evaluations: 115 Results for this minimization: a = 5.75000000000001, total energy = 0.0 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: 0.000000 Iterations: 41 Function evaluations: 116 Results for this minimization: a = 4.668749999999999, total energy = 0.0 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: 0.000000 Iterations: 41 Function evaluations: 116 Results for this minimization: a = 5.1875, total energy = 0.0 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: -0.001542 Iterations: 42 Function evaluations: 92 Results for this minimization: a = 4.595287134428522, total energy = -0.0015415909661857302 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: 0.000000 Iterations: 40 Function evaluations: 113 Results for this minimization: a = 5.025000000000008, total energy = 0.0 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: 0.000000 Iterations: 40 Function evaluations: 113 Results for this minimization: a = 5.443750000000005, total energy = 0.0 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: 0.000000 Iterations: 40 Function evaluations: 113 Results for this minimization: a = 5.862499999999999, total energy = 0.0 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: -0.001542 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 4.595287134696264, total energy = -0.0015415909661857282 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: 0.000000 Iterations: 39 Function evaluations: 111 Results for this minimization: a = 5.100000000000007, total energy = 0.0 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: 39 Function evaluations: 111 Results for this minimization: a = 5.418750000000003, 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: 39 Function evaluations: 111 Results for this minimization: a = 4.8374999999999995, 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: 39 Function evaluations: 111 Results for this minimization: a = 5.106249999999995, 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: 39 Function evaluations: 111 Results for this minimization: a = 5.375, 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: -0.001542 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 4.595287134512913, total energy = -0.0015415909661857345 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: 38 Function evaluations: 109 Results for this minimization: a = 4.812500000000009, 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: 38 Function evaluations: 109 Results for this minimization: a = 5.03125, 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: 37 Function evaluations: 106 Results for this minimization: a = 4.650000000000004, 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: 37 Function evaluations: 106 Results for this minimization: a = 4.84375, 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: 37 Function evaluations: 106 Results for this minimization: a = 5.037500000000003, 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: 37 Function evaluations: 106 Results for this minimization: a = 5.231250000000006, 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: 36 Function evaluations: 104 Results for this minimization: a = 4.7250000000000005, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 3.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 4.8937500000000025, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 3.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.001542 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 4.595287134696264, total energy = -0.0015415909661857313 Attempting to perform relaxation using initial lattice constant guess of a = 3.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 35 Function evaluations: 101 Results for this minimization: a = 4.843750000000001, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 4.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.001542 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 4.595287134684624, total energy = -0.0015415909661857313 Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 4.743749999999999, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 33 Function evaluations: 96 Results for this minimization: a = 4.675000000000001, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.001542 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 4.595287134645332, total energy = -0.0015415909661857363 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 4.7250000000000005, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.001542 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 4.595287134543466, total energy = -0.0015415909661857328 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [4.59528713] Angstroms and c = 6.00325797411053 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -0.001550 Iterations: 190 Function evaluations: 373 Results for this minimization: a = 4.599999834351179, c = 7.4948574331816715, total energy = -0.0015504201157899048 Attempting to perform relaxation using initial lattice constant guess of a = [4.59528713] Angstroms and c = 6.3784615974924375 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -0.001550 Iterations: 238 Function evaluations: 462 Results for this minimization: a = 4.59999983459505, c = 7.494857432348104, total energy = -0.0015504201157899035 Attempting to perform relaxation using initial lattice constant guess of a = [4.59528713] Angstroms and c = 6.753665220874345 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -0.001550 Iterations: 249 Function evaluations: 465 Results for this minimization: a = 4.5999998352249385, c = 7.494857431704054, total energy = -0.001550420115789901 Attempting to perform relaxation using initial lattice constant guess of a = [4.59528713] Angstroms and c = 7.128868844256253 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -0.001550 Iterations: 91 Function evaluations: 198 Results for this minimization: a = 4.593098597440084, c = 7.841569117106678, total energy = -0.0015504226353629147 Attempting to perform relaxation using initial lattice constant guess of a = [4.59528713] Angstroms and c = 7.504072467638161 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -0.001550 Iterations: 95 Function evaluations: 214 Results for this minimization: a = 4.593098597369693, c = 7.517729344503102, total energy = -0.0015504226353629156 Attempting to perform relaxation using initial lattice constant guess of a = [4.59528713] Angstroms and c = 7.879276091020069 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -0.001550 Iterations: 86 Function evaluations: 208 Results for this minimization: a = 4.5930985975620136, c = 7.97892012715897, total energy = -0.0015504226353629214 Attempting to perform relaxation using initial lattice constant guess of a = [4.59528713] Angstroms and c = 8.254479714401977 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -0.001550 Iterations: 89 Function evaluations: 218 Results for this minimization: a = 4.593098597524224, c = 8.243749241616154, total energy = -0.0015504226353629177 Attempting to perform relaxation using initial lattice constant guess of a = [4.59528713] Angstroms and c = 8.629683337783884 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -0.001550 Iterations: 87 Function evaluations: 208 Results for this minimization: a = 4.593098597474203, c = 8.941616543646155, total energy = -0.0015504226353629151 Attempting to perform relaxation using initial lattice constant guess of a = [4.59528713] Angstroms and c = 9.004886961165791 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -0.001550 Iterations: 86 Function evaluations: 219 Results for this minimization: a = 4.593098597678026, c = 9.358784677627579, total energy = -0.0015504226353629158