Element = Lattice = Model = Element: Al Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Computed model cutoff of 8.623899995163114 Angstroms Computed isolated atomic energy of 0.0 eV for species Al ============================================================================== ============================================================================== 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: -89.954760 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.353613186068836, total energy = -89.9547596619489 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: -89.954760 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.353613170981406, total energy = -89.95475966194935 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: -89.954760 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.353613145707641, total energy = -89.9547596619487 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: -89.954760 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.353613150119786, total energy = -89.9547596619493 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: -89.954760 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.353613170981409, total energy = -89.95475966194928 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: -89.954760 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.353613150119783, total energy = -89.95475966194923 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: -89.954760 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.3536131564062095, total energy = -89.95475966194938 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: -89.954760 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.3536131754517555, total energy = -89.954759661949 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: -89.954760 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.3536131860688343, total energy = -89.95475966194884 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: -89.954760 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.3536131747066977, total energy = -89.95475966194891 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: -89.954760 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.353613170981406, total energy = -89.95475966194935 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: -89.954760 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.353613189421594, total energy = -89.95475966194883 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: -89.954760 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.353613145707641, total energy = -89.95475966194869 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: -89.954760 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.353613182157278, total energy = -89.95475966194887 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: -89.954760 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.353613150119781, total energy = -89.95475966194932 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: -89.954760 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.353613150119781, total energy = -89.9547596619494 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: -89.954760 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.3536131709814057, total energy = -89.95475966194931 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: -89.954760 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.353613167142612, total energy = -89.95475966194927 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: -89.954760 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.3536131501197803, total energy = -89.95475966194944 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: -89.954760 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.3536131686763824, total energy = -89.95475966194901 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: -89.954760 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.3536131564062086, total energy = -89.95475966194935 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: -89.954760 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.3536131689324957, total energy = -89.9547596619493 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: -89.954760 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.3536131740547717, total energy = -89.95475966194904 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: -89.954760 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.3536131701461223, total energy = -89.95475966194928 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: -89.954760 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.353613176569341, total energy = -89.95475966194921 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: -89.954760 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.3536131764994943, total energy = -89.95475966194932 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: -89.954760 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.3536131810396874, total energy = -89.95475966194908 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: -89.954760 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.353613165207207, total energy = -89.95475966194923 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: -89.954760 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.3536131710861747, total energy = -89.95475966194938 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: -89.954760 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.353613168658919, total energy = -89.95475966194915 Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.3536131859931646, total energy = -89.95475966194915 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.3536131666158298, total energy = -89.95475966194927 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.353613145649433, total energy = -89.95475966194859 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.3536131563712788, total energy = -89.95475966194925 Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.353613182157276, total energy = -89.95475966194894 Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.3536131560802476, total energy = -89.95475966194938 Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.3536131501197772, total energy = -89.9547596619495 Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.353613181039691, total energy = -89.95475966194894 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.3536131501197755, total energy = -89.95475966194947 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.3536131448519857, total energy = -89.95475966194913 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 42 Function evaluations: 87 Results for this minimization: a = 2.3536131549859336, total energy = -89.95475966194918 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.3536131652072028, total energy = -89.95475966194932 Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.353613167142612, total energy = -89.9547596619493 Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 2.353613181039689, total energy = -89.95475966194904 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.353613150119775, total energy = -89.95475966194942 Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 41 Function evaluations: 86 Results for this minimization: a = 2.35361318451468, total energy = -89.95475966194897 Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.3536131469882045, total energy = -89.95475966194918 Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.3536131630535237, total energy = -89.95475966194951 Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -89.954760 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.3536131564062077, total energy = -89.95475966194934 Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.7125000000000128 Angstroms and c = -1.1635076278220304 Angstroms; the model cutoff was estimated to be 8.623899995163114 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.7250000000000156 Angstroms and c = -1.1839200423452283 Angstroms; the model cutoff was estimated to be 8.623899995163114 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.7375000000000078 Angstroms and c = -1.2043324568684086 Angstroms; the model cutoff was estimated to be 8.623899995163114 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.75 Angstroms and c = -1.224744871391589 Angstroms; the model cutoff was estimated to be 8.623899995163114 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.7624999999999922 Angstroms and c = -1.2451572859147695 Angstroms; the model cutoff was estimated to be 8.623899995163114 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.7750000000000234 Angstroms and c = -1.2655697004380135 Angstroms; the model cutoff was estimated to be 8.623899995163114 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.7875000000000156 Angstroms and c = -1.285982114961194 Angstroms; the model cutoff was estimated to be 8.623899995163114 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.8000000000000078 Angstroms and c = -1.3063945294843744 Angstroms; the model cutoff was estimated to be 8.623899995163114 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.8125 Angstroms and c = -1.3268069440075547 Angstroms; the model cutoff was estimated to be 8.623899995163114 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.8249999999999922 Angstroms and c = -1.3472193585307353 Angstroms; the model cutoff was estimated to be 8.623899995163114 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.8375000000000234 Angstroms and c = -1.3676317730539793 Angstroms; the model cutoff was estimated to be 8.623899995163114 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.8500000000000156 Angstroms and c = -1.3880441875771599 Angstroms; the model cutoff was estimated to be 8.623899995163114 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.8625000000000078 Angstroms and c = -1.4084566021003402 Angstroms; the model cutoff was estimated to be 8.623899995163114 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.35361316] Angstroms and c = 3.0747473607355085 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -89.954760 Iterations: 70 Function evaluations: 147 Results for this minimization: a = 2.3535974912966053, c = 3.843485353661996, total energy = -89.95475981691128 Attempting to perform relaxation using initial lattice constant guess of a = [2.35361316] Angstroms and c = 3.2669190707814777 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -89.954760 Iterations: 72 Function evaluations: 160 Results for this minimization: a = 2.3535975118888133, c = 3.843485301572098, total energy = -89.95475981691145 Attempting to perform relaxation using initial lattice constant guess of a = [2.35361316] Angstroms and c = 3.459090780827447 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -89.954760 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.3535975138660565, c = 3.843485307443157, total energy = -89.9547598169113 Attempting to perform relaxation using initial lattice constant guess of a = [2.35361316] Angstroms and c = 3.651262490873416 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -89.954760 Iterations: 67 Function evaluations: 141 Results for this minimization: a = 2.353597519291185, c = 3.843485324695081, total energy = -89.95475981691135 Attempting to perform relaxation using initial lattice constant guess of a = [2.35361316] Angstroms and c = 3.8434342009193854 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -89.954760 Iterations: 65 Function evaluations: 138 Results for this minimization: a = 2.3535975069858557, c = 3.84348534089282, total energy = -89.9547598169112 Attempting to perform relaxation using initial lattice constant guess of a = [2.35361316] Angstroms and c = 4.035605910965355 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -89.954760 Iterations: 75 Function evaluations: 151 Results for this minimization: a = 2.3535975029636327, c = 3.843485302081793, total energy = -89.95475981691085 Attempting to perform relaxation using initial lattice constant guess of a = [2.35361316] Angstroms and c = 4.227777621011324 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -89.954760 Iterations: 72 Function evaluations: 148 Results for this minimization: a = 2.3535975073871263, c = 3.8434852915210795, total energy = -89.95475981691122 Attempting to perform relaxation using initial lattice constant guess of a = [2.35361316] Angstroms and c = 4.419949331057293 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -89.954760 Iterations: 73 Function evaluations: 154 Results for this minimization: a = 2.3535975284931947, c = 3.843485306022064, total energy = -89.95475981691109 Attempting to perform relaxation using initial lattice constant guess of a = [2.35361316] Angstroms and c = 4.612121041103262 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -89.954760 Iterations: 71 Function evaluations: 156 Results for this minimization: a = 2.3535975281226555, c = 3.8434852700115156, total energy = -89.95475981691114 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.3535975118888133 Angstroms, c = 3.843485301572098 Angstroms, c/a = 1.633026 Total energy: -89.95475981691145 eV Cohesive energy: -22.488689954227862 eV/atom ============================================================================== ==============================================================================