Element = Lattice = Model = Element: Sr Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_004 Computed model cutoff of 18.596100001968225 Angstroms Computed isolated atomic energy of 0.0 eV for species Sr ============================================================================== ============================================================================== 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 18.596100001968225 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 18.596100001968225 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms Exception message: Attempted to evaluate energy at a = 1.25 Angstroms and c = 2.041241452319315 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 1.375 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 = 1.375 Angstroms Exception message: Attempted to evaluate energy at a = 1.375 Angstroms and c = 2.2453655975512468 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 1.5 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 = 1.5 Angstroms Exception message: Attempted to evaluate energy at a = 1.5 Angstroms and c = 2.449489742783178 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 1.625 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 = 1.625 Angstroms Exception message: Attempted to evaluate energy at a = 1.625 Angstroms and c = 2.6536138880151094 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 1.75 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 = 1.75 Angstroms Exception message: Attempted to evaluate energy at a = 1.75 Angstroms and c = 2.857738033247041 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 4.292044021189213, total energy = -6.9221531881965745 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: -6.922153 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 4.292043972015385, total energy = -6.9221531881965905 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: -6.922153 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 4.292044072598221, total energy = -6.922153188196598 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: -6.922153 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 4.292043999955057, total energy = -6.922153188196576 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: -6.922153 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 4.292044096812605, total energy = -6.922153188196584 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: -6.922153 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 4.292044102214277, total energy = -6.922153188196589 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: -6.922153 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 4.292044055895535, total energy = -6.922153188196614 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: -6.922153 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 4.2920439824462004, total energy = -6.922153188196596 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: -6.922153 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 4.292044047944366, total energy = -6.922153188196608 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: -6.922153 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 4.292043972015384, total energy = -6.922153188196589 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: -6.922153 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 4.292043978348374, total energy = -6.92215318819655 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: -6.922153 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 4.292044058442118, total energy = -6.922153188196624 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: -6.922153 Iterations: 36 Function evaluations: 81 Results for this minimization: a = 4.292044030287072, total energy = -6.922153188196611 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: -6.922153 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 4.292044058442118, total energy = -6.922153188196625 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: -6.922153 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 4.29204405732453, total energy = -6.922153188196592 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: -6.922153 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 4.292044021189213, total energy = -6.922153188196575 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: -6.922153 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 4.292044098302723, total energy = -6.922153188196564 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: -6.922153 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 4.292043972015382, total energy = -6.922153188196583 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: -6.922153 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 4.29204407259822, total energy = -6.922153188196598 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: -6.922153 Iterations: 32 Function evaluations: 72 Results for this minimization: a = 4.292044072598218, total energy = -6.922153188196595 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: -6.922153 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 4.292044058442116, total energy = -6.922153188196624 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: -6.922153 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 4.292043968103825, total energy = -6.922153188196567 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: -6.922153 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 4.292043987382201, total energy = -6.922153188196558 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: -6.922153 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 4.292044036649171, total energy = -6.922153188196594 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: -6.922153 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 4.292044007289222, total energy = -6.922153188196592 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: -6.922153 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 4.292044102214277, total energy = -6.922153188196585 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: -6.922153 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 4.29204411059618, total energy = -6.92215318819656 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: -6.922153 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 4.29204405589553, total energy = -6.922153188196607 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: -6.922153 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 4.29204405451601, total energy = -6.92215318819662 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: -6.922153 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 4.292043982446192, total energy = -6.92215318819658 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: -6.922153 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 4.292044102214277, total energy = -6.922153188196579 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: -6.922153 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 4.292044047944362, total energy = -6.922153188196609 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: -6.922153 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 4.292044106833055, total energy = -6.922153188196605 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: -6.922153 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 4.292043971945527, total energy = -6.9221531881965745 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: -6.922153 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 4.292044058442115, total energy = -6.922153188196636 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: -6.922153 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 4.292044035391882, total energy = -6.9221531881965825 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: -6.922153 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 4.29204407259822, total energy = -6.922153188196594 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: -6.922153 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 4.292044058442112, total energy = -6.922153188196633 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: -6.922153 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 4.292044065520162, total energy = -6.922153188196615 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: -6.922153 Iterations: 39 Function evaluations: 87 Results for this minimization: a = 4.292044030287067, total energy = -6.922153188196596 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: -6.922153 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 4.292044019326568, total energy = -6.922153188196589 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: -6.922153 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 4.292044058442116, total energy = -6.922153188196625 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: -6.922153 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 4.292044066730883, total energy = -6.922153188196634 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: -6.922153 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 4.292044057324523, total energy = -6.9221531881965745 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: -6.922153 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 4.2920440934598405, total energy = -6.922153188196595 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: -6.922153 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 4.292044107802212, total energy = -6.922153188196618 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: -6.922153 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 4.2920440830464965, total energy = -6.922153188196568 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: -6.922153 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 4.292044098302712, total energy = -6.922153188196588 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: -6.922153 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 4.292044063932549, total energy = -6.922153188196637 Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 4.292044101655481, total energy = -6.9221531881966 Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 4.292044058442116, total energy = -6.922153188196627 Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 4.292044072598223, total energy = -6.922153188196604 Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 4.292043983191242, total energy = -6.922153188196589 Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 4.292044085264198, total energy = -6.922153188196592 Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 4.292044046404767, total energy = -6.922153188196603 Attempting to perform relaxation using initial lattice constant guess of a = 8.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 4.292044058442116, total energy = -6.922153188196629 Attempting to perform relaxation using initial lattice constant guess of a = 8.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 4.292044024169449, total energy = -6.922153188196565 Attempting to perform relaxation using initial lattice constant guess of a = 9.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 4.292044051922847, total energy = -6.922153188196574 Attempting to perform relaxation using initial lattice constant guess of a = 9.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 4.292043964139878, total energy = -6.922153188196551 Attempting to perform relaxation using initial lattice constant guess of a = 9.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 4.292043987382198, total energy = -6.922153188196559 Attempting to perform relaxation using initial lattice constant guess of a = 9.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 4.292043928289786, total energy = -6.922153188196514 Attempting to perform relaxation using initial lattice constant guess of a = 9.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 4.292044036649174, total energy = -6.922153188196575 Attempting to perform relaxation using initial lattice constant guess of a = 9.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 4.292044060560863, total energy = -6.9221531881965905 Attempting to perform relaxation using initial lattice constant guess of a = 9.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 4.292044035097925, total energy = -6.922153188196604 Attempting to perform relaxation using initial lattice constant guess of a = 9.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 41 Function evaluations: 90 Results for this minimization: a = 4.292044125846584, total energy = -6.922153188196569 Attempting to perform relaxation using initial lattice constant guess of a = 10.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 4.292044102214277, total energy = -6.922153188196573 Attempting to perform relaxation using initial lattice constant guess of a = 10.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 4.29204404773191, total energy = -6.9221531881966625 Attempting to perform relaxation using initial lattice constant guess of a = 10.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 42 Function evaluations: 91 Results for this minimization: a = 4.292044099140902, total energy = -6.922153188196571 Attempting to perform relaxation using initial lattice constant guess of a = 10.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 40 Function evaluations: 89 Results for this minimization: a = 4.292044085264196, total energy = -6.922153188196591 Attempting to perform relaxation using initial lattice constant guess of a = 10.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 41 Function evaluations: 86 Results for this minimization: a = 4.292044055895526, total energy = -6.922153188196607 Attempting to perform relaxation using initial lattice constant guess of a = 10.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 4.292043968103826, total energy = -6.922153188196572 Attempting to perform relaxation using initial lattice constant guess of a = 10.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 42 Function evaluations: 90 Results for this minimization: a = 4.292044054516014, total energy = -6.9221531881966225 Attempting to perform relaxation using initial lattice constant guess of a = 10.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 4.292043997990536, total energy = -6.922153188196619 Attempting to perform relaxation using initial lattice constant guess of a = 11.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 42 Function evaluations: 90 Results for this minimization: a = 4.2920439332723515, total energy = -6.922153188196529 Attempting to perform relaxation using initial lattice constant guess of a = 11.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 4.2920440922207455, total energy = -6.922153188196571 Attempting to perform relaxation using initial lattice constant guess of a = 11.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 4.292044102214277, total energy = -6.922153188196577 Attempting to perform relaxation using initial lattice constant guess of a = 11.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 40 Function evaluations: 89 Results for this minimization: a = 4.29204405844212, total energy = -6.922153188196632 Attempting to perform relaxation using initial lattice constant guess of a = 11.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 4.292044047944351, total energy = -6.922153188196606 Attempting to perform relaxation using initial lattice constant guess of a = 11.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 4.292044098302714, total energy = -6.922153188196589 Attempting to perform relaxation using initial lattice constant guess of a = 11.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 4.292044105875535, total energy = -6.922153188196588 Attempting to perform relaxation using initial lattice constant guess of a = 11.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -6.922153 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 4.2920440981397405, total energy = -6.922153188196581 Attempting to perform relaxation using initial lattice constant guess of a = 12.0 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 = 12.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.2000000000000313 Angstroms and c = -1.9595917942265935 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 12.125 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 = 12.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.2125000000000057 Angstroms and c = -1.980004208749745 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 12.25 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 = 12.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.2250000000000156 Angstroms and c = -2.000416623272954 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 12.375 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 = 12.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.2375000000000256 Angstroms and c = -2.0208290377961635 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 12.5 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 = 12.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.25 Angstroms and c = -2.041241452319315 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 12.625 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 = 12.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.2625000000000313 Angstroms and c = -2.0616538668425592 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 12.75 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 = 12.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.2750000000000057 Angstroms and c = -2.0820662813657105 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 12.875 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 = 12.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.2875000000000156 Angstroms and c = -2.10247869588892 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 13.0 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 = 13.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.3000000000000256 Angstroms and c = -2.1228911104121293 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 13.125 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 = 13.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.3125 Angstroms and c = -2.143303524935281 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 13.25 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 = 13.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.3250000000000313 Angstroms and c = -2.163715939458525 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 13.375 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 = 13.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.3375000000000057 Angstroms and c = -2.1841283539816763 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 13.5 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 = 13.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.3500000000000156 Angstroms and c = -2.2045407685048857 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 13.625 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 = 13.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.3625000000000256 Angstroms and c = -2.224953183028095 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 13.75 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 = 13.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.375 Angstroms and c = -2.2453655975512468 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 13.875 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 = 13.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.3875000000000313 Angstroms and c = -2.265778012074491 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 14.0 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 = 14.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.4000000000000057 Angstroms and c = -2.286190426597642 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 14.125 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 = 14.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.4125000000000156 Angstroms and c = -2.3066028411208515 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 14.25 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 = 14.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.4250000000000256 Angstroms and c = -2.327015255644061 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 14.375 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 = 14.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.4375 Angstroms and c = -2.3474276701672125 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 14.5 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 = 14.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.4500000000000313 Angstroms and c = -2.3678400846904566 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 14.625 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 = 14.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.4625000000000057 Angstroms and c = -2.388252499213608 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 14.75 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 = 14.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.4750000000000156 Angstroms and c = -2.4086649137368172 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 14.875 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 = 14.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.4875000000000256 Angstroms and c = -2.4290773282600266 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 15.0 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 = 15.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.5 Angstroms and c = -2.449489742783178 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 15.125 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 = 15.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.5125000000000313 Angstroms and c = -2.4699021573064224 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 15.25 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 = 15.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.5249999999999844 Angstroms and c = -2.490314571829539 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 15.375 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 = 15.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.5375000000000156 Angstroms and c = -2.510726986352783 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 15.5 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 = 15.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.550000000000047 Angstroms and c = -2.531139400876027 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 15.625 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 = 15.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.5625 Angstroms and c = -2.5515518153991437 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 15.75 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 = 15.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.5750000000000313 Angstroms and c = -2.571964229922388 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 15.875 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 = 15.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.5874999999999844 Angstroms and c = -2.5923766444455048 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 16.0 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 = 16.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.6000000000000156 Angstroms and c = -2.612789058968749 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 16.125 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 = 16.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.612500000000047 Angstroms and c = -2.633201473491993 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 16.25 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 = 16.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.625 Angstroms and c = -2.6536138880151094 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 16.375 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 = 16.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.6375000000000313 Angstroms and c = -2.674026302538354 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 16.5 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 = 16.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.6499999999999844 Angstroms and c = -2.6944387170614705 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 16.625 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 = 16.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.6625000000000156 Angstroms and c = -2.7148511315847146 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 16.75 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 = 16.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.675000000000047 Angstroms and c = -2.7352635461079586 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 16.875 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 = 16.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.6875 Angstroms and c = -2.7556759606310752 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 17.0 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 = 17.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.7000000000000313 Angstroms and c = -2.7760883751543197 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 17.125 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 = 17.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.7124999999999844 Angstroms and c = -2.7965007896774363 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 17.25 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 = 17.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.7250000000000156 Angstroms and c = -2.8169132042006804 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 17.375 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 = 17.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.737500000000047 Angstroms and c = -2.8373256187239244 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 17.5 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 = 17.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.75 Angstroms and c = -2.857738033247041 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 17.625 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 = 17.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.7625000000000313 Angstroms and c = -2.8781504477702855 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 17.75 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 = 17.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.7749999999999844 Angstroms and c = -2.898562862293402 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 17.875 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 = 17.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.7875000000000156 Angstroms and c = -2.918975276816646 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 18.0 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 = 18.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.800000000000047 Angstroms and c = -2.93938769133989 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 18.125 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 = 18.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.8125 Angstroms and c = -2.959800105863007 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 18.25 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 = 18.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.8250000000000313 Angstroms and c = -2.9802125203862513 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 18.375 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 = 18.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.8374999999999844 Angstroms and c = -3.0006249349093674 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 18.5 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 = 18.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.8500000000000156 Angstroms and c = -3.021037349432612 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = 18.625 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 = 18.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.862500000000047 Angstroms and c = -3.041449763955856 Angstroms; the model cutoff was estimated to be 18.596100001968225 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 = [4.29204405] Angstroms and c = 5.607102864262884 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -6.922154 Iterations: 70 Function evaluations: 147 Results for this minimization: a = 4.291584198683752, c = 7.010377523946593, total energy = -6.922154230282975 Attempting to perform relaxation using initial lattice constant guess of a = [4.29204405] Angstroms and c = 5.957546793279314 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -6.922154 Iterations: 70 Function evaluations: 156 Results for this minimization: a = 4.291584200855558, c = 7.010377432360386, total energy = -6.922154230282967 Attempting to perform relaxation using initial lattice constant guess of a = [4.29204405] Angstroms and c = 6.307990722295744 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -6.922154 Iterations: 66 Function evaluations: 146 Results for this minimization: a = 4.291584220023203, c = 7.010377381598701, total energy = -6.9221542302829695 Attempting to perform relaxation using initial lattice constant guess of a = [4.29204405] Angstroms and c = 6.658434651312175 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -6.922154 Iterations: 70 Function evaluations: 153 Results for this minimization: a = 4.291584312678145, c = 7.010377390431435, total energy = -6.9221542302829535 Attempting to perform relaxation using initial lattice constant guess of a = [4.29204405] Angstroms and c = 7.008878580328605 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -6.922154 Iterations: 64 Function evaluations: 141 Results for this minimization: a = 4.291584261465655, c = 7.010377442780933, total energy = -6.92215423028297 Attempting to perform relaxation using initial lattice constant guess of a = [4.29204405] Angstroms and c = 7.359322509345035 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -6.922154 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 4.291584287849924, c = 7.010377262505349, total energy = -6.922154230282963 Attempting to perform relaxation using initial lattice constant guess of a = [4.29204405] Angstroms and c = 7.7097664383614655 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -6.922154 Iterations: 77 Function evaluations: 163 Results for this minimization: a = 4.291584185579092, c = 7.01037752542252, total energy = -6.92215423028296 Attempting to perform relaxation using initial lattice constant guess of a = [4.29204405] Angstroms and c = 8.060210367377895 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -6.922154 Iterations: 74 Function evaluations: 161 Results for this minimization: a = 4.291584197395004, c = 7.010377457415575, total energy = -6.922154230283007 Attempting to perform relaxation using initial lattice constant guess of a = [4.29204405] Angstroms and c = 8.410654296394327 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -6.922154 Iterations: 74 Function evaluations: 164 Results for this minimization: a = 4.291584255384102, c = 7.010377648046253, total energy = -6.92215423028296 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 4.291584197395004 Angstroms, c = 7.010377457415575 Angstroms, c/a = 1.633517 Total energy: -6.922154230283007 eV Cohesive energy: -1.7305385575707517 eV/atom ============================================================================== ==============================================================================