Element = Lattice = Model = Element: H Lattice: hcp Model: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 Computed model cutoff of 9.97366630382836 Angstroms Computed isolated atomic energy of 0.0 eV for species H ============================================================================== ============================================================================== 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: ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newtoff_ghost.c 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: ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newtoff_ghost.c 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: ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newtoff_ghost.c Continuing... 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: -0.018517 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 1.7195229552686226, total energy = -0.01851731207960466 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: -0.018517 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 1.7195229526609184, total energy = -0.01851731207960552 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: -0.018517 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 1.7195229556295089, total energy = -0.018517312079602437 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: -0.018517 Iterations: 32 Function evaluations: 66 Results for this minimization: a = 1.7195229555713007, total energy = -0.018517312079604352 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: -0.122196 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.508683086547535, total energy = -0.1221960111725548 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: -0.122196 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5086830854415902, total energy = -0.12219601117255477 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: -0.122196 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.508683085674421, total energy = -0.1221960111725544 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: -0.122196 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5086830895510497, total energy = -0.12219601117255469 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: -0.122196 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.5086830580898094, total energy = -0.12219601117255448 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: -0.122196 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.5086830854415894, total energy = -0.12219601117255478 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: -0.122196 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.508683063540956, total energy = -0.12219601117255464 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: -0.122196 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.508683099085464, total energy = -0.12219601117255445 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: -0.122196 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.508683088613907, total energy = -0.12219601117255458 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: -0.122196 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.508683081483467, total energy = -0.1221960111725547 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: -0.122196 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5086830637883395, total energy = -0.12219601117255453 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: -0.122196 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.508683102903887, total energy = -0.12219601117255435 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: -0.122196 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.508683112260769, total energy = -0.12219601117255438 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: -0.122196 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5086830854415885, total energy = -0.12219601117255477 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: -0.122196 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.508683101172208, total energy = -0.12219601117255427 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: -0.122196 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.508683086547535, total energy = -0.12219601117255484 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: -0.122196 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.508683089356051, total energy = -0.12219601117255514 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: -0.122196 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5086830854415876, total energy = -0.1221960111725548 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: -0.122196 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.5086831098422424, total energy = -0.12219601117255444 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: -0.122196 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.5086830856744173, total energy = -0.12219601117255448 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: -0.122196 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5086830854415894, total energy = -0.12219601117255474 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 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 = 4.5 Angstroms Exception message: ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newtoff_ghost.c Continuing... 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: -0.122196 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5086830833461113, total energy = -0.12219601117255444 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: -0.122196 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.5086830604122974, total energy = -0.12219601117255459 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: -0.122196 Iterations: 41 Function evaluations: 90 Results for this minimization: a = 2.5086830573505683, total energy = -0.12219601117255477 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: -0.122196 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.5086830852087587, total energy = -0.12219601117255477 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: -0.122196 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.5086830801854316, total energy = -0.12219601117255452 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: -0.122196 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.5086830635409543, total energy = -0.12219601117255459 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: -0.122196 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.5086830653250236, total energy = -0.12219601117255482 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: -0.122196 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.5086830990854603, total energy = -0.12219601117255458 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: -0.122196 Iterations: 38 Function evaluations: 85 Results for this minimization: a = 2.508683033287525, total energy = -0.12219601117255383 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: -0.122196 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.508683121949429, total energy = -0.1221960111725539 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: -0.122196 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.508683056943117, total energy = -0.12219601117255458 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: -0.122196 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.508683101320631, total energy = -0.12219601117255444 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: -0.122196 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 2.508683106812528, total energy = -0.12219601117255445 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: -0.122196 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.5086830637883395, total energy = -0.12219601117255462 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: -0.122196 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.5086831058608348, total energy = -0.12219601117255463 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: -0.122196 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 2.5086830635555017, total energy = -0.12219601117255459 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: -0.122196 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.508683089358957, total energy = -0.12219601117255537 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: -0.122196 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.5086831121821853, total energy = -0.12219601117255427 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: -0.122196 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.5086831020307727, total energy = -0.12219601117255445 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: -0.122196 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.5086830854415867, total energy = -0.1221960111725548 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: -0.122196 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 2.508683082862982, total energy = -0.12219601117255462 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 9.97366630382836 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 = [2.50868309] Angstroms and c = 3.2773298641484696 = ([1.30639453] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50868309] Angstroms and c = 3.482162980657749 = ([1.38804419] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50868309] Angstroms and c = 3.6869960971670284 = ([1.46969385] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50868309] Angstroms and c = 3.8918292136763077 = ([1.5513435] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50868309] Angstroms and c = 4.096662330185588 = ([1.63299316] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50868309] Angstroms and c = 4.301495446694867 = ([1.71464282] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50868309] Angstroms and c = 4.506328563204146 = ([1.79629248] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50868309] Angstroms and c = 4.711161679713426 = ([1.87794214] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.50868309] Angstroms and c = 4.915994796222705 = ([1.95959179] * a) Angstroms 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: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [2.50868309] Angstroms, c = [4.09666233] Angstroms, c/a = 1.632993 Total energy: -0.12219601117255537 eV Cohesive energy: -0.03054900279313884 eV/atom ============================================================================== ==============================================================================