Element = Lattice = Model = Element: Cu Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Computed model cutoff of 9.40788999497892 Angstroms Computed isolated atomic energy of 0.0 eV for species Cu ============================================================================== ============================================================================== Starting optimization to find optimum lattice constant 'a' with c/a fixed to sqrt(8/3) ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -68.103166 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.567580955103043, total energy = -68.10316570456024 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -68.103166 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.56758096262347, total energy = -68.10316570456031 Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -68.103166 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5675809671520256, total energy = -68.10316570456064 Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -68.103166 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5675809461623484, total energy = -68.10316570456001 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -68.103166 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5675809681415585, total energy = -68.1031657045603 Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -68.103166 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5675809893757124, total energy = -68.1031657045602 Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -68.103166 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5675809530541307, total energy = -68.10316570456004 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: -68.103166 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5675809625536203, total energy = -68.10316570456031 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: -68.103166 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5675809971988217, total energy = -68.10316570456058 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: -68.103166 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.567580946884118, total energy = -68.10316570456011 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: -68.103166 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.56758096262347, total energy = -68.10316570456028 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: -68.103166 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 2.5675809999578627, total energy = -68.10316570455983 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: -68.103166 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5675809671520256, total energy = -68.10316570456057 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: -68.103166 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.5675809530541303, total energy = -68.10316570456 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: -68.103166 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.567580946162343, total energy = -68.10316570455994 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: -68.103166 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5675809893757098, total energy = -68.10316570456018 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: -68.103166 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.567580968141555, total energy = -68.10316570456027 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: -68.103166 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.567580947652459, total energy = -68.10316570456017 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: -68.103166 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5675809893757107, total energy = -68.10316570456024 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: -68.103166 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.567580958327743, total energy = -68.10316570456041 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: -68.103166 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.567580947838722, total energy = -68.10316570456003 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: -68.103166 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5675809871405337, total energy = -68.10316570456024 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: -68.103166 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5675809625536203, total energy = -68.10316570456033 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: -68.103166 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.5675809884502057, total energy = -68.1031657045601 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: -68.103166 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.567580997198819, total energy = -68.10316570456061 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: -68.103166 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.5675809871405377, total energy = -68.1031657045603 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: -68.103166 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5675809468841146, total energy = -68.10316570456017 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: -68.103166 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.5675809520762414, total energy = -68.10316570456001 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: -68.103166 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.5675809626234654, total energy = -68.10316570456024 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: -68.103166 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.567580945260122, total energy = -68.10316570455994 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: -68.103166 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.5675810001790538, total energy = -68.10316570455988 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: -68.103166 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.567580956686285, total energy = -68.10316570456015 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: -68.103166 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.5675809671520256, total energy = -68.10316570456054 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: -68.103166 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.567580959154288, total energy = -68.10316570456061 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: -68.103166 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.5675809550099062, total energy = -68.10316570456008 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: -68.103166 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.567580990988065, total energy = -68.10316570456027 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: -68.103166 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.567580962553617, total energy = -68.10316570456028 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: -68.103166 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.5675809611566365, total energy = -68.10316570456014 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: -68.103166 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.5675809933920335, total energy = -68.10316570456015 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: -68.103166 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5675809617619945, total energy = -68.10316570456015 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: -68.103166 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.5675809687003412, total energy = -68.10316570456023 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: -68.103166 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.567580953054126, total energy = -68.10316570456001 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: -68.103166 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.567580947652459, total energy = -68.10316570456018 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: -68.103166 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.5675809524254856, total energy = -68.10316570456006 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: -68.103166 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.567580986878595, total energy = -68.10316570456014 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: -68.103166 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.567580968455869, total energy = -68.10316570456037 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: -68.103166 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 2.5675809583277394, total energy = -68.1031657045604 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: -68.103166 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.5675809623935493, total energy = -68.10316570456038 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: -68.103166 Iterations: 41 Function evaluations: 86 Results for this minimization: a = 2.5675809478387217, total energy = -68.10316570455998 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: -68.103166 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 2.5675809608073843, total energy = -68.10316570456023 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: -68.103166 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.5675809871405266, total energy = -68.10316570456027 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: -68.103166 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.5675809520936994, total energy = -68.1031657045603 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: -68.103166 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 2.5675809625536203, total energy = -68.10316570456033 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: -68.103166 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.5675809613341745, total energy = -68.10316570456071 Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.7750000000000234 Angstroms and c = -1.2655697004380135 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.7875000000000156 Angstroms and c = -1.285982114961194 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.8000000000000078 Angstroms and c = -1.3063945294843744 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.8125 Angstroms and c = -1.3268069440075547 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.8249999999999922 Angstroms and c = -1.3472193585307353 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.8375000000000234 Angstroms and c = -1.3676317730539793 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.8500000000000156 Angstroms and c = -1.3880441875771599 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.8625000000000078 Angstroms and c = -1.4084566021003402 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.875 Angstroms and c = -1.4288690166235205 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 8.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 8.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.8874999999999922 Angstroms and c = -1.449281431146701 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 9.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 9.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.9000000000000234 Angstroms and c = -1.469693845669945 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 9.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 9.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.9125000000000156 Angstroms and c = -1.4901062601931256 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 9.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 9.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.9250000000000078 Angstroms and c = -1.510518674716306 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 9.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 9.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.9375 Angstroms and c = -1.5309310892394863 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 9.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 9.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.9499999999999922 Angstroms and c = -1.5513435037626666 Angstroms; the model cutoff was estimated to be 9.40788999497892 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.56758096] Angstroms and c = 3.354273721895164 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -68.103166 Iterations: 71 Function evaluations: 156 Results for this minimization: a = 2.5675638912643617, c = 4.192897963587322, total energy = -68.1031658218793 Attempting to perform relaxation using initial lattice constant guess of a = [2.56758096] Angstroms and c = 3.5639158295136117 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -68.103166 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 2.567563878092125, c = 4.192897926092811, total energy = -68.10316582187953 Attempting to perform relaxation using initial lattice constant guess of a = [2.56758096] Angstroms and c = 3.7735579371320593 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -68.103166 Iterations: 77 Function evaluations: 163 Results for this minimization: a = 2.5675638642237977, c = 4.192897899503711, total energy = -68.10316582187907 Attempting to perform relaxation using initial lattice constant guess of a = [2.56758096] Angstroms and c = 3.983200044750507 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -68.103166 Iterations: 72 Function evaluations: 150 Results for this minimization: a = 2.567563881787122, c = 4.19289792844725, total energy = -68.10316582187933 Attempting to perform relaxation using initial lattice constant guess of a = [2.56758096] Angstroms and c = 4.1928421523689545 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -68.103166 Iterations: 64 Function evaluations: 137 Results for this minimization: a = 2.567563895715458, c = 4.192897940928538, total energy = -68.10316582187933 Attempting to perform relaxation using initial lattice constant guess of a = [2.56758096] Angstroms and c = 4.402484259987402 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -68.103166 Iterations: 75 Function evaluations: 150 Results for this minimization: a = 2.567563882913264, c = 4.192897948825829, total energy = -68.10316582187927 Attempting to perform relaxation using initial lattice constant guess of a = [2.56758096] Angstroms and c = 4.61212636760585 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -68.103166 Iterations: 77 Function evaluations: 159 Results for this minimization: a = 2.567563913499046, c = 4.192897885899105, total energy = -68.10316582187917 Attempting to perform relaxation using initial lattice constant guess of a = [2.56758096] Angstroms and c = 4.821768475224298 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -68.103166 Iterations: 72 Function evaluations: 156 Results for this minimization: a = 2.5675639000912858, c = 4.192897948114652, total energy = -68.10316582187934 Attempting to perform relaxation using initial lattice constant guess of a = [2.56758096] Angstroms and c = 5.031410582842745 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -68.103166 Iterations: 76 Function evaluations: 165 Results for this minimization: a = 2.56756389743554, c = 4.1928979335640975, total energy = -68.1031658218794 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.567563878092125 Angstroms, c = 4.192897926092811 Angstroms, c/a = 1.633026 Total energy: -68.10316582187953 eV Cohesive energy: -17.025791455469882 eV/atom ============================================================================== ==============================================================================