Element = Lattice = Model = Element: Al Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004 Computed model cutoff of 11.756699997186667 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms Exception message: Attempted to evaluate energy at a = 1.0 Angstroms and c = 1.632993161855452 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 1.125 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 = 1.125 Angstroms Exception message: Attempted to evaluate energy at a = 1.125 Angstroms and c = 1.8371173070873836 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.693137 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.8517155803274363, total energy = -11.6931373537186 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: -11.693137 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.8517156131798465, total energy = -11.693137353718633 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: -11.693137 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8517155811190635, total energy = -11.693137353718589 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: -11.693137 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.851715593785049, total energy = -11.693137353718587 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: -11.693137 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8517156140878788, total energy = -11.693137353718608 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: -11.693137 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8517156168818474, total energy = -11.693137353718635 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: -11.693137 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8517156034708044, total energy = -11.69313735371856 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: -11.693137 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.851715596788564, total energy = -11.693137353718596 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: -11.693137 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.8517156400717796, total energy = -11.693137353718587 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: -11.693137 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.851715549826621, total energy = -11.693137353718509 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: -11.693137 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8517155803274363, total energy = -11.693137353718596 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: -11.693137 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.8517156336456537, total energy = -11.693137353718601 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: -11.693137 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.8517156001180415, total energy = -11.69313735371863 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: -11.693137 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.851715629588578, total energy = -11.693137353718608 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: -11.693137 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.85171558111906, total energy = -11.693137353718582 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: -11.693137 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8517156303860247, total energy = -11.693137353718592 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: -11.693137 Iterations: 34 Function evaluations: 77 Results for this minimization: a = 2.8517155937850474, total energy = -11.693137353718576 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: -11.693137 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 2.8517156928777694, total energy = -11.693137353718559 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: -11.693137 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.851715614087878, total energy = -11.693137353718601 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: -11.693137 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8517155924811943, total energy = -11.693137353718601 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: -11.693137 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8517156168818474, total energy = -11.693137353718637 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: -11.693137 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.851715611037795, total energy = -11.693137353718601 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: -11.693137 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.8517156396061174, total energy = -11.69313735371861 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: -11.693137 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.851715600118042, total energy = -11.693137353718633 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: -11.693137 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.85171559678856, total energy = -11.693137353718605 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: -11.693137 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.8517155990120955, total energy = -11.69313735371858 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: -11.693137 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.8517156391288108, total energy = -11.693137353718592 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: -11.693137 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8517155829817042, total energy = -11.693137353718578 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: -11.693137 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.851715549826624, total energy = -11.693137353718493 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: -11.693137 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.8517156061949187, total energy = -11.693137353718638 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: -11.693137 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.8517155803274363, total energy = -11.693137353718585 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: -11.693137 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.851715635182331, total energy = -11.693137353718601 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: -11.693137 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.851715633645652, total energy = -11.693137353718594 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: -11.693137 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8517155978246596, total energy = -11.693137353718589 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: -11.693137 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.8517155878245806, total energy = -11.693137353718628 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: -11.693137 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8517156387097202, total energy = -11.693137353718626 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: -11.693137 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.8517155967885572, total energy = -11.693137353718605 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: -11.693137 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.851715605566277, total energy = -11.693137353718628 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: -11.693137 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.851715602912001, total energy = -11.693137353718573 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: -11.693137 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.851715616369616, total energy = -11.693137353718605 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: -11.693137 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.8517156303860247, total energy = -11.6931373537186 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: -11.693137 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.851715590430829, total energy = -11.69313735371864 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: -11.693137 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.851715603470796, total energy = -11.693137353718555 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: -11.693137 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.8517155612585983, total energy = -11.693137353718532 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: -11.693137 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.851715692877766, total energy = -11.69313735371855 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: -11.693137 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.851715600118041, total energy = -11.693137353718619 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: -11.693137 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.8517156565445454, total energy = -11.693137353718585 Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.693137 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 2.8517156055662713, total energy = -11.693137353718615 Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.693137 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.851715597882858, total energy = -11.693137353718608 Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.693137 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.8517155541252537, total energy = -11.693137353718537 Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.693137 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.8517156168818474, total energy = -11.693137353718644 Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.693137 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.8517156428482897, total energy = -11.693137353718594 Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.693137 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.8517156117595595, total energy = -11.693137353718642 Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.693137 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.851715614087871, total energy = -11.69313735371859 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 11.756699997186667 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 11.756699997186667 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 11.756699997186667 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 11.756699997186667 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 11.756699997186667 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 11.756699997186667 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 = 8.75 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 = 8.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.875 Angstroms and c = -1.4288690166235205 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 8.875 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 = 8.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.8874999999999922 Angstroms and c = -1.449281431146701 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 9.0 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 = 9.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.9000000000000234 Angstroms and c = -1.469693845669945 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 9.125 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 = 9.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.9125000000000156 Angstroms and c = -1.4901062601931256 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 9.25 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 = 9.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.9250000000000078 Angstroms and c = -1.510518674716306 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 9.375 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 = 9.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.9375 Angstroms and c = -1.5309310892394863 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 9.5 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 = 9.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.9499999999999922 Angstroms and c = -1.5513435037626666 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 9.625 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 = 9.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.9625000000000234 Angstroms and c = -1.5717559182859109 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 9.75 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 = 9.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.9750000000000156 Angstroms and c = -1.5921683328090912 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 9.875 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 = 9.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.9875000000000078 Angstroms and c = -1.6125807473322717 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 10.0 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 = 10.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.0 Angstroms and c = -1.632993161855452 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 10.125 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 = 10.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.0124999999999922 Angstroms and c = -1.6534055763786324 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 10.25 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 = 10.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.0250000000000234 Angstroms and c = -1.6738179909018767 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 10.375 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 = 10.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.0375000000000156 Angstroms and c = -1.694230405425057 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 10.5 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 = 10.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.0500000000000078 Angstroms and c = -1.7146428199482375 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 10.625 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 = 10.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.0625 Angstroms and c = -1.7350552344714179 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 10.75 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 = 10.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.0749999999999922 Angstroms and c = -1.7554676489945982 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 10.875 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 = 10.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.0875000000000234 Angstroms and c = -1.7758800635178424 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 11.0 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 = 11.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.1000000000000156 Angstroms and c = -1.7962924780410228 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 11.125 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 = 11.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.1125000000000078 Angstroms and c = -1.816704892564203 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 11.25 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 = 11.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.125 Angstroms and c = -1.8371173070873836 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 11.375 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 = 11.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.1374999999999922 Angstroms and c = -1.857529721610564 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 11.5 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 = 11.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.1500000000000234 Angstroms and c = -1.8779421361338082 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 11.625 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 = 11.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.1625000000000156 Angstroms and c = -1.8983545506569885 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 11.75 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 = 11.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.1750000000000078 Angstroms and c = -1.9187669651801689 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = 11.875 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 = 11.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.1875 Angstroms and c = -1.9391793797033494 Angstroms; the model cutoff was estimated to be 11.756699997186667 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 = [2.85171562] Angstroms and c = 3.7254656815395673 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -11.693139 Iterations: 72 Function evaluations: 157 Results for this minimization: a = 2.8512235770311856, c = 4.657776622210562, total energy = -11.693138888091747 Attempting to perform relaxation using initial lattice constant guess of a = [2.85171562] Angstroms and c = 3.9583072866357902 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -11.693139 Iterations: 73 Function evaluations: 155 Results for this minimization: a = 2.8512235903530856, c = 4.657776672383445, total energy = -11.693138888091733 Attempting to perform relaxation using initial lattice constant guess of a = [2.85171562] Angstroms and c = 4.191148891732013 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -11.693139 Iterations: 70 Function evaluations: 147 Results for this minimization: a = 2.8512235574098623, c = 4.657776652305035, total energy = -11.693138888091765 Attempting to perform relaxation using initial lattice constant guess of a = [2.85171562] Angstroms and c = 4.423990496828236 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -11.693139 Iterations: 66 Function evaluations: 141 Results for this minimization: a = 2.85122361017156, c = 4.65777668697128, total energy = -11.693138888091749 Attempting to perform relaxation using initial lattice constant guess of a = [2.85171562] Angstroms and c = 4.65683210192446 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -11.693139 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 2.8512235750057746, c = 4.657776812632868, total energy = -11.693138888091754 Attempting to perform relaxation using initial lattice constant guess of a = [2.85171562] Angstroms and c = 4.889673707020682 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -11.693139 Iterations: 67 Function evaluations: 141 Results for this minimization: a = 2.8512236396380257, c = 4.657776822465209, total energy = -11.693138888091692 Attempting to perform relaxation using initial lattice constant guess of a = [2.85171562] Angstroms and c = 5.122515312116905 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -11.693139 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.8512236319425273, c = 4.65777675709437, total energy = -11.693138888091747 Attempting to perform relaxation using initial lattice constant guess of a = [2.85171562] Angstroms and c = 5.355356917213128 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -11.693139 Iterations: 76 Function evaluations: 160 Results for this minimization: a = 2.8512235764789096, c = 4.657776825608026, total energy = -11.693138888091752 Attempting to perform relaxation using initial lattice constant guess of a = [2.85171562] Angstroms and c = 5.5881985223093515 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -11.693139 Iterations: 71 Function evaluations: 153 Results for this minimization: a = 2.851223596122307, c = 4.657776683529579, total energy = -11.69313888809178 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.851223596122307 Angstroms, c = 4.657776683529579 Angstroms, c/a = 1.633606 Total energy: -11.69313888809178 eV Cohesive energy: -2.923284722022945 eV/atom ============================================================================== ==============================================================================