Element = Lattice = Model = Element: Na Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_002 Computed model cutoff of 18.22000000368776 Angstroms Computed isolated atomic energy of 0.0 eV for species Na ============================================================================== ============================================================================== 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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: -4.436999 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.8511115245055407, total energy = -4.436999384145549 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: -4.436999 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.851111483946446, total energy = -4.436999384145571 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: -4.436999 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.8511114709312118, total energy = -4.436999384145569 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: -4.436999 Iterations: 39 Function evaluations: 88 Results for this minimization: a = 3.851111522689462, total energy = -4.436999384145567 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: -4.436999 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.8511115145869517, total energy = -4.436999384145571 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: -4.436999 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 3.85111147724092, total energy = -4.436999384145593 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: -4.436999 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 3.8511114696040787, total energy = -4.436999384145555 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: -4.436999 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 3.851111508905892, total energy = -4.436999384145571 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: -4.436999 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.851111500352272, total energy = -4.436999384145584 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: -4.436999 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.8511114836437645, total energy = -4.43699938414557 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: -4.436999 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.851111400872469, total energy = -4.4369993841455635 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: -4.436999 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.851111545041204, total energy = -4.436999384145564 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: -4.436999 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.8511115193367016, total energy = -4.436999384145556 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: -4.436999 Iterations: 33 Function evaluations: 75 Results for this minimization: a = 3.8511114656925205, total energy = -4.4369993841455555 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: -4.436999 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 3.851111546228641, total energy = -4.43699938414555 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: -4.436999 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 3.851111400872469, total energy = -4.436999384145564 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: -4.436999 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.8511115226894614, total energy = -4.436999384145563 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: -4.436999 Iterations: 33 Function evaluations: 75 Results for this minimization: a = 3.851111483946442, total energy = -4.436999384145574 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: -4.436999 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.8511114648543296, total energy = -4.436999384145559 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: -4.436999 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.851111461431718, total energy = -4.436999384145549 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: -4.436999 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.8511113822460175, total energy = -4.436999384145537 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: -4.436999 Iterations: 36 Function evaluations: 82 Results for this minimization: a = 3.8511115226894597, total energy = -4.436999384145558 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: -4.436999 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.851111514493822, total energy = -4.436999384145558 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: -4.436999 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.8511115375906235, total energy = -4.4369993841455715 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: -4.436999 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.851111465133724, total energy = -4.43699938414556 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: -4.436999 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 3.85111147724092, total energy = -4.436999384145588 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: -4.436999 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.8511114662047445, total energy = -4.43699938414558 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: -4.436999 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 3.8511114656925196, total energy = -4.436999384145561 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: -4.436999 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.8511115035740664, total energy = -4.436999384145587 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: -4.436999 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.8511115480912825, total energy = -4.436999384145557 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: -4.436999 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.851111541967839, total energy = -4.4369993841455715 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: -4.436999 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.851111504435536, total energy = -4.436999384145559 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: -4.436999 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.8511114624066956, total energy = -4.43699938414556 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: -4.436999 Iterations: 41 Function evaluations: 91 Results for this minimization: a = 3.8511115284170905, total energy = -4.436999384145571 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: -4.436999 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 3.85111151540186, total energy = -4.4369993841455715 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: -4.436999 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.851111400872469, total energy = -4.436999384145561 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: -4.436999 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.8511114007240375, total energy = -4.436999384145573 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: -4.436999 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.8511115450411992, total energy = -4.43699938414556 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: -4.436999 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.851111518405372, total energy = -4.43699938414558 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: -4.436999 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 3.851111519336698, total energy = -4.436999384145552 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: -4.436999 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.8511115089058876, total energy = -4.436999384145567 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: -4.436999 Iterations: 38 Function evaluations: 85 Results for this minimization: a = 3.8511114656925187, total energy = -4.43699938414556 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: -4.436999 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.8511114694643713, total energy = -4.436999384145577 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: -4.436999 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 3.8511115474102495, total energy = -4.436999384145568 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: -4.436999 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.851111474153001, total energy = -4.436999384145577 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: -4.436999 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.8511115266010165, total energy = -4.4369993841455475 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: -4.436999 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.8511114902794406, total energy = -4.436999384145558 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: -4.436999 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.851111522689451, total energy = -4.436999384145563 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: -4.436999 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.851111462575492, total energy = -4.436999384145572 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: -4.436999 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.8511114839464384, total energy = -4.436999384145565 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: -4.436999 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.8511114045977592, total energy = -4.436999384145546 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: -4.436999 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.8511114345048583, total energy = -4.436999384145546 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: -4.436999 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.851111463643599, total energy = -4.436999384145556 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: -4.436999 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.8511114008724605, total energy = -4.436999384145558 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: -4.436999 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 3.8511114943612434, total energy = -4.436999384145573 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: -4.436999 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 3.8511113822460175, total energy = -4.436999384145538 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: -4.436999 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 3.8511115719848057, total energy = -4.436999384145546 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: -4.436999 Iterations: 42 Function evaluations: 93 Results for this minimization: a = 3.8511114707216487, total energy = -4.43699938414557 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: -4.436999 Iterations: 42 Function evaluations: 89 Results for this minimization: a = 3.85111146469134, total energy = -4.436999384145561 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: -4.436999 Iterations: 41 Function evaluations: 90 Results for this minimization: a = 3.85111153516918, total energy = -4.436999384145579 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: -4.436999 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 3.851111568401393, total energy = -4.436999384145539 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: -4.436999 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 3.851111489813779, total energy = -4.436999384145548 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: -4.436999 Iterations: 42 Function evaluations: 91 Results for this minimization: a = 3.851111431303421, total energy = -4.4369993841455635 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: -4.436999 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 3.851111465360727, total energy = -4.436999384145556 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: -4.436999 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.8511114209890325, total energy = -4.436999384145557 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: -4.436999 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 3.85111147724092, total energy = -4.436999384145574 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: -4.436999 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.8511115183937408, total energy = -4.436999384145583 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: -4.436999 Iterations: 39 Function evaluations: 87 Results for this minimization: a = 3.851111471693716, total energy = -4.4369993841455475 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: -4.436999 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.8511115200817496, total energy = -4.436999384145573 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: -4.436999 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 3.851111465692516, total energy = -4.436999384145557 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 = 12.0 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 18.22000000368776 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 = [3.85111148] Angstroms and c = 5.031070966301977 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -4.437008 Iterations: 83 Function evaluations: 168 Results for this minimization: a = 3.84922696977861, c = 6.294969055010117, total energy = -4.437007714369303 Attempting to perform relaxation using initial lattice constant guess of a = [3.85111148] Angstroms and c = 5.345512901695851 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -4.437008 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 3.8492269072616176, c = 6.2949693074062605, total energy = -4.437007714369304 Attempting to perform relaxation using initial lattice constant guess of a = [3.85111148] Angstroms and c = 5.659954837089725 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -4.437008 Iterations: 72 Function evaluations: 151 Results for this minimization: a = 3.849226955972993, c = 6.294969248454862, total energy = -4.437007714369327 Attempting to perform relaxation using initial lattice constant guess of a = [3.85111148] Angstroms and c = 5.9743967724835985 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -4.437008 Iterations: 66 Function evaluations: 144 Results for this minimization: a = 3.8492268735359865, c = 6.2949693837853715, total energy = -4.437007714369321 Attempting to perform relaxation using initial lattice constant guess of a = [3.85111148] Angstroms and c = 6.288838707877472 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -4.437008 Iterations: 66 Function evaluations: 147 Results for this minimization: a = 3.849226932080406, c = 6.294969307175981, total energy = -4.437007714369329 Attempting to perform relaxation using initial lattice constant guess of a = [3.85111148] Angstroms and c = 6.603280643271346 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -4.437008 Iterations: 67 Function evaluations: 150 Results for this minimization: a = 3.8492269282990255, c = 6.294969239848749, total energy = -4.437007714369304 Attempting to perform relaxation using initial lattice constant guess of a = [3.85111148] Angstroms and c = 6.91772257866522 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -4.437008 Iterations: 77 Function evaluations: 161 Results for this minimization: a = 3.8492269747575563, c = 6.294969022466305, total energy = -4.437007714369309 Attempting to perform relaxation using initial lattice constant guess of a = [3.85111148] Angstroms and c = 7.232164514059094 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -4.437008 Iterations: 70 Function evaluations: 153 Results for this minimization: a = 3.84922696982357, c = 6.294969129616391, total energy = -4.4370077143693125 Attempting to perform relaxation using initial lattice constant guess of a = [3.85111148] Angstroms and c = 7.546606449452968 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -4.437008 Iterations: 77 Function evaluations: 163 Results for this minimization: a = 3.8492269533220176, c = 6.294969284951113, total energy = -4.437007714369313 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 3.849226932080406 Angstroms, c = 6.294969307175981 Angstroms, c/a = 1.635385 Total energy: -4.437007714369329 eV Cohesive energy: -1.1092519285923323 eV/atom ============================================================================== ==============================================================================