Element = Lattice = Model = Element: Cu Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cu__MO_151002396060_004 Computed model cutoff of 10.15440000500534 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)) 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 10.15440000500534 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)) Optimization terminated successfully. Current function value: -14.138973 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.550817063450813, total energy = -14.138972842236395 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: -14.138973 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.5508170127868652, total energy = -14.138972842236363 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: -14.138973 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.550817033648496, total energy = -14.138972842236397 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: -14.138973 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5508170634508156, total energy = -14.1389728422364 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: -14.138973 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5508170732762685, total energy = -14.138972842236411 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: -14.138973 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.550817060552073, total energy = -14.138972842236372 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: -14.138973 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.550817061215639, total energy = -14.138972842236408 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: -14.138973 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 2.5508170127868675, total energy = -14.138972842236399 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: -14.138973 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.5508170851971963, total energy = -14.138972842236415 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: -14.138973 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.550817063450813, total energy = -14.138972842236415 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: -14.138973 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5508170595043334, total energy = -14.138972842236402 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: -14.138973 Iterations: 32 Function evaluations: 72 Results for this minimization: a = 2.5508170127868652, total energy = -14.138972842236374 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: -14.138973 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.550817022658885, total energy = -14.138972842236338 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: -14.138973 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.5508170337765472, total energy = -14.138972842236395 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: -14.138973 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.5508170005981805, total energy = -14.138972842236292 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: -14.138973 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.550817063450812, total energy = -14.138972842236411 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: -14.138973 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.550817066221498, total energy = -14.138972842236402 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: -14.138973 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5508170732762667, total energy = -14.138972842236383 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: -14.138973 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.550817063450812, total energy = -14.138972842236406 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: -14.138973 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.5508170604705813, total energy = -14.138972842236386 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: -14.138973 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5508170661516467, total energy = -14.138972842236411 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: -14.138973 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.550817061215639, total energy = -14.138972842236399 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: -14.138973 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5508170627988833, total energy = -14.138972842236416 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: -14.138973 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.550817063450813, total energy = -14.138972842236413 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: -14.138973 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5508170994056867, total energy = -14.138972842236406 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: -14.138973 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.550817078468387, total energy = -14.13897284223639 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: -14.138973 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.550817082839785, total energy = -14.138972842236365 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: -14.138973 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5508170634508085, total energy = -14.138972842236413 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: -14.138973 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.550817004007693, total energy = -14.13897284223636 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: -14.138973 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.550817059504335, total energy = -14.138972842236402 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: -14.138973 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.550817112624642, total energy = -14.138972842236317 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: -14.138973 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.5508170127868652, total energy = -14.13897284223637 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: -14.138973 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.5508170937304326, total energy = -14.138972842236399 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: -14.138973 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5508170231478275, total energy = -14.13897284223634 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: -14.138973 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.550817062798889, total energy = -14.138972842236416 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: -14.138973 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.550817041844126, total energy = -14.138972842236363 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: -14.138973 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.550817066738091, total energy = -14.138972842236399 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: -14.138973 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5508170008659303, total energy = -14.138972842236292 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: -14.138973 Iterations: 40 Function evaluations: 89 Results for this minimization: a = 2.550817053578792, total energy = -14.138972842236464 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: -14.138973 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.5508170187473214, total energy = -14.138972842236356 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: -14.138973 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.5508170527900766, total energy = -14.138972842236402 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: -14.138973 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.5508170889224857, total energy = -14.138972842236427 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: -14.138973 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 2.5508170419547214, total energy = -14.13897284223638 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: -14.138973 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.5508170732762596, total energy = -14.138972842236388 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: -14.138973 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.5508170463144704, total energy = -14.13897284223644 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: -14.138973 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.5508170634508085, total energy = -14.13897284223641 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: -14.138973 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.5508170714892913, total energy = -14.138972842236464 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: -14.138973 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.5508170604705795, total energy = -14.138972842236386 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: -14.138973 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.550817077420644, total energy = -14.138972842236374 Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.7250000000000156 Angstroms and c = -1.1839200423452283 Angstroms; the model cutoff was estimated to be 10.15440000500534 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.7375000000000078 Angstroms and c = -1.2043324568684086 Angstroms; the model cutoff was estimated to be 10.15440000500534 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.75 Angstroms and c = -1.224744871391589 Angstroms; the model cutoff was estimated to be 10.15440000500534 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.7624999999999922 Angstroms and c = -1.2451572859147695 Angstroms; the model cutoff was estimated to be 10.15440000500534 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.7750000000000234 Angstroms and c = -1.2655697004380135 Angstroms; the model cutoff was estimated to be 10.15440000500534 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 10.15440000500534 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 10.15440000500534 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 10.15440000500534 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 10.15440000500534 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 10.15440000500534 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 10.15440000500534 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 10.15440000500534 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 10.15440000500534 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 10.15440000500534 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 10.15440000500534 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 10.15440000500534 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 10.15440000500534 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 10.15440000500534 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 10.15440000500534 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 9.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 9.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.9625000000000234 Angstroms and c = -1.5717559182859109 Angstroms; the model cutoff was estimated to be 10.15440000500534 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 9.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 9.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.9750000000000156 Angstroms and c = -1.5921683328090912 Angstroms; the model cutoff was estimated to be 10.15440000500534 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 9.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 9.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.9875000000000078 Angstroms and c = -1.6125807473322717 Angstroms; the model cutoff was estimated to be 10.15440000500534 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 10.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.0 Angstroms and c = -1.632993161855452 Angstroms; the model cutoff was estimated to be 10.15440000500534 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 10.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.0124999999999922 Angstroms and c = -1.6534055763786324 Angstroms; the model cutoff was estimated to be 10.15440000500534 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 10.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.0250000000000234 Angstroms and c = -1.6738179909018767 Angstroms; the model cutoff was estimated to be 10.15440000500534 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 = [2.55081705] Angstroms and c = 3.332373444510752 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -14.138973 Iterations: 67 Function evaluations: 146 Results for this minimization: a = 2.5506969774670782, c = 4.16585834178387, total energy = -14.138973320073605 Attempting to perform relaxation using initial lattice constant guess of a = [2.55081705] Angstroms and c = 3.5406467847926737 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -14.138973 Iterations: 69 Function evaluations: 154 Results for this minimization: a = 2.5506969618968607, c = 4.165858396578815, total energy = -14.13897332007361 Attempting to perform relaxation using initial lattice constant guess of a = [2.55081705] Angstroms and c = 3.7489201250745956 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -14.138973 Iterations: 73 Function evaluations: 153 Results for this minimization: a = 2.5506969531094286, c = 4.1658584504814105, total energy = -14.138973320073626 Attempting to perform relaxation using initial lattice constant guess of a = [2.55081705] Angstroms and c = 3.9571934653565175 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -14.138973 Iterations: 71 Function evaluations: 155 Results for this minimization: a = 2.55069697833082, c = 4.165858350324589, total energy = -14.138973320073601 Attempting to perform relaxation using initial lattice constant guess of a = [2.55081705] Angstroms and c = 4.16546680563844 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -14.138973 Iterations: 66 Function evaluations: 148 Results for this minimization: a = 2.550696951754667, c = 4.165858472550611, total energy = -14.138973320073578 Attempting to perform relaxation using initial lattice constant guess of a = [2.55081705] Angstroms and c = 4.373740145920362 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -14.138973 Iterations: 73 Function evaluations: 151 Results for this minimization: a = 2.550696941388665, c = 4.165858378823107, total energy = -14.138973320073593 Attempting to perform relaxation using initial lattice constant guess of a = [2.55081705] Angstroms and c = 4.582013486202284 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -14.138973 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.5506969704021416, c = 4.165858443103266, total energy = -14.138973320073566 Attempting to perform relaxation using initial lattice constant guess of a = [2.55081705] Angstroms and c = 4.790286826484206 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -14.138973 Iterations: 73 Function evaluations: 156 Results for this minimization: a = 2.550696924840328, c = 4.165858335015049, total energy = -14.13897332007353 Attempting to perform relaxation using initial lattice constant guess of a = [2.55081705] Angstroms and c = 4.9985601667661275 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -14.138973 Iterations: 71 Function evaluations: 153 Results for this minimization: a = 2.550696986948208, c = 4.165858408100528, total energy = -14.138973320073614 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.5506969531094286 Angstroms, c = 4.1658584504814105 Angstroms, c/a = 1.633224 Total energy: -14.138973320073626 eV Cohesive energy: -3.5347433300184066 eV/atom ============================================================================== ==============================================================================