Element = Lattice = Model = Element: Ca Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_003 Computed model cutoff of 16.866100002005524 Angstroms Computed isolated atomic energy of 0.0 eV for species Ca ============================================================================== ============================================================================== 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 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms Exception message: Attempted to evaluate energy at a = 1.125 Angstroms and c = 1.8371173070873836 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms Exception message: Attempted to evaluate energy at a = 1.25 Angstroms and c = 2.041241452319315 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms Exception message: Attempted to evaluate energy at a = 1.375 Angstroms and c = 2.2453655975512468 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.5 Angstroms Exception message: Attempted to evaluate energy at a = 1.5 Angstroms and c = 2.449489742783178 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.625 Angstroms Exception message: Attempted to evaluate energy at a = 1.625 Angstroms and c = 2.6536138880151094 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 3.9314003530424078, total energy = -7.424662622653474 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: -7.424663 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.9314004338812083, total energy = -7.424662622653538 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: -7.424663 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.931400370597844, total energy = -7.4246626226534875 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: -7.424663 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 3.931400370399936, total energy = -7.424662622653543 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: -7.424663 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.9314004697836937, total energy = -7.4246626226535115 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: -7.424663 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.9314004033803904, total energy = -7.424662622653554 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: -7.424663 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.9314004462212324, total energy = -7.424662622653559 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: -7.424663 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 3.931400352716449, total energy = -7.4246626226534636 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: -7.424663 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.931400361657148, total energy = -7.4246626226535 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: -7.424663 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.9314004322513942, total energy = -7.424662622653498 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: -7.424663 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 3.9314003705978413, total energy = -7.424662622653499 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: -7.424663 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.931400403380394, total energy = -7.424662622653544 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: -7.424663 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 3.9314004033803958, total energy = -7.424662622653545 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: -7.424663 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 3.931400363228751, total energy = -7.4246626226535115 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: -7.424663 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 3.9314003879204393, total energy = -7.424662622653529 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: -7.424663 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 3.9314005792984976, total energy = -7.424662622653434 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: -7.424663 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 3.9314004338812083, total energy = -7.424662622653538 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: -7.424663 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.9314003752719144, total energy = -7.424662622653494 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: -7.424663 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.9314003705978395, total energy = -7.424662622653499 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: -7.424663 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 3.9314003624254843, total energy = -7.4246626226535115 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: -7.424663 Iterations: 33 Function evaluations: 74 Results for this minimization: a = 3.931400370399934, total energy = -7.424662622653544 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: -7.424663 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.9314004631669377, total energy = -7.424662622653489 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: -7.424663 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 3.931400448828935, total energy = -7.424662622653503 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: -7.424663 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.9314004782936527, total energy = -7.424662622653488 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: -7.424663 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.931400403380395, total energy = -7.4246626226535515 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: -7.424663 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 3.9314003549516183, total energy = -7.424662622653493 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: -7.424663 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.9314004331827164, total energy = -7.424662622653523 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: -7.424663 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.9314004542829926, total energy = -7.424662622653534 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: -7.424663 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.931400352655328, total energy = -7.424662622653459 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: -7.424663 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.931400420423598, total energy = -7.424662622653523 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: -7.424663 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.931400359608231, total energy = -7.424662622653485 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: -7.424663 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.931400446104817, total energy = -7.424662622653499 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: -7.424663 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.93140040975995, total energy = -7.424662622653495 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: -7.424663 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.931400369951734, total energy = -7.424662622653526 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: -7.424663 Iterations: 37 Function evaluations: 83 Results for this minimization: a = 3.931400370597834, total energy = -7.424662622653491 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: -7.424663 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 3.9314005090360276, total energy = -7.42466262265347 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: -7.424663 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.931400403380394, total energy = -7.4246626226535435 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: -7.424663 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 3.931400448968633, total energy = -7.424662622653499 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: -7.424663 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.9314004033803904, total energy = -7.424662622653548 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: -7.424663 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.9314004046522255, total energy = -7.42466262265352 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: -7.424663 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 3.9314003632287466, total energy = -7.424662622653508 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: -7.424663 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.931400400426355, total energy = -7.4246626226534955 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: -7.424663 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.931400399166157, total energy = -7.424662622653508 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: -7.424663 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.931400381703856, total energy = -7.424662622653507 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: -7.424663 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 3.931400320102687, total energy = -7.424662622653475 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: -7.424663 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.9314004550338693, total energy = -7.424662622653529 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: -7.424663 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.9314004338812083, total energy = -7.424662622653538 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: -7.424663 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.931400429102363, total energy = -7.424662622653553 Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.931400377256785, total energy = -7.42466262265348 Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.9314005088119224, total energy = -7.424662622653523 Attempting to perform relaxation using initial lattice constant guess of a = 8.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.931400382518765, total energy = -7.4246626226534955 Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.931400403380394, total energy = -7.424662622653555 Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.931400362425488, total energy = -7.424662622653492 Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 3.9314004260115216, total energy = -7.424662622653502 Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.9314003963256186, total energy = -7.424662622653515 Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 3.9314003658982943, total energy = -7.424662622653496 Attempting to perform relaxation using initial lattice constant guess of a = 8.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 3.9314004631669377, total energy = -7.42466262265349 Attempting to perform relaxation using initial lattice constant guess of a = 8.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.931400396623217, total energy = -7.424662622653497 Attempting to perform relaxation using initial lattice constant guess of a = 9.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 3.9314004487241494, total energy = -7.424662622653506 Attempting to perform relaxation using initial lattice constant guess of a = 9.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.9314004568091967, total energy = -7.424662622653478 Attempting to perform relaxation using initial lattice constant guess of a = 9.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 43 Function evaluations: 92 Results for this minimization: a = 3.9314004813088053, total energy = -7.42466262265351 Attempting to perform relaxation using initial lattice constant guess of a = 9.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.9314004639163613, total energy = -7.424662622653487 Attempting to perform relaxation using initial lattice constant guess of a = 9.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 40 Function evaluations: 89 Results for this minimization: a = 3.9314004033803984, total energy = -7.424662622653557 Attempting to perform relaxation using initial lattice constant guess of a = 9.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.9314005091786264, total energy = -7.424662622653467 Attempting to perform relaxation using initial lattice constant guess of a = 9.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 42 Function evaluations: 92 Results for this minimization: a = 3.931400354951611, total energy = -7.424662622653497 Attempting to perform relaxation using initial lattice constant guess of a = 9.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 40 Function evaluations: 89 Results for this minimization: a = 3.9314003705978355, total energy = -7.424662622653495 Attempting to perform relaxation using initial lattice constant guess of a = 10.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 42 Function evaluations: 89 Results for this minimization: a = 3.9314004331827164, total energy = -7.424662622653523 Attempting to perform relaxation using initial lattice constant guess of a = 10.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 42 Function evaluations: 93 Results for this minimization: a = 3.931400424639291, total energy = -7.424662622653518 Attempting to perform relaxation using initial lattice constant guess of a = 10.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 3.931400454282982, total energy = -7.4246626226535275 Attempting to perform relaxation using initial lattice constant guess of a = 10.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 41 Function evaluations: 90 Results for this minimization: a = 3.931400430126806, total energy = -7.4246626226535115 Attempting to perform relaxation using initial lattice constant guess of a = 10.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 3.931400352716442, total energy = -7.424662622653459 Attempting to perform relaxation using initial lattice constant guess of a = 10.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 3.9314003998879343, total energy = -7.4246626226535275 Attempting to perform relaxation using initial lattice constant guess of a = 10.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.9314004204236017, total energy = -7.424662622653525 Attempting to perform relaxation using initial lattice constant guess of a = 10.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -7.424663 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 3.931400424654552, total energy = -7.4246626226535 Attempting to perform relaxation using initial lattice constant guess of a = 11.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.1000000000000156 Angstroms and c = -1.7962924780410228 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 11.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.1125000000000078 Angstroms and c = -1.816704892564203 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 11.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.125 Angstroms and c = -1.8371173070873836 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 11.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.1374999999999922 Angstroms and c = -1.857529721610564 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 11.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.1500000000000234 Angstroms and c = -1.8779421361338082 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 11.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.1625000000000156 Angstroms and c = -1.8983545506569885 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 11.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.1750000000000078 Angstroms and c = -1.9187669651801689 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 11.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 11.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.1875 Angstroms and c = -1.9391793797033494 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.2000000000000313 Angstroms and c = -1.9595917942265935 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.2125000000000057 Angstroms and c = -1.980004208749745 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.2250000000000156 Angstroms and c = -2.000416623272954 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.2375000000000256 Angstroms and c = -2.0208290377961635 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.25 Angstroms and c = -2.041241452319315 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.2625000000000313 Angstroms and c = -2.0616538668425592 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.2750000000000057 Angstroms and c = -2.0820662813657105 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 12.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 12.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.2875000000000156 Angstroms and c = -2.10247869588892 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 13.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.3000000000000256 Angstroms and c = -2.1228911104121293 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 13.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.3125 Angstroms and c = -2.143303524935281 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 13.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.3250000000000313 Angstroms and c = -2.163715939458525 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 13.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.3375000000000057 Angstroms and c = -2.1841283539816763 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 13.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.3500000000000156 Angstroms and c = -2.2045407685048857 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 13.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.3625000000000256 Angstroms and c = -2.224953183028095 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 13.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.375 Angstroms and c = -2.2453655975512468 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 13.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 13.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.3875000000000313 Angstroms and c = -2.265778012074491 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 14.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 14.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.4000000000000057 Angstroms and c = -2.286190426597642 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 14.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 14.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.4125000000000156 Angstroms and c = -2.3066028411208515 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 14.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 14.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.4250000000000256 Angstroms and c = -2.327015255644061 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 14.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 14.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.4375 Angstroms and c = -2.3474276701672125 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 14.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 14.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.4500000000000313 Angstroms and c = -2.3678400846904566 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 14.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 14.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.4625000000000057 Angstroms and c = -2.388252499213608 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 14.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 14.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.4750000000000156 Angstroms and c = -2.4086649137368172 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 14.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 14.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.4875000000000256 Angstroms and c = -2.4290773282600266 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 15.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 15.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.5 Angstroms and c = -2.449489742783178 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 15.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 15.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.5125000000000313 Angstroms and c = -2.4699021573064224 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 15.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 15.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.5249999999999844 Angstroms and c = -2.490314571829539 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 15.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 15.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.5375000000000156 Angstroms and c = -2.510726986352783 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 15.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 15.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.550000000000047 Angstroms and c = -2.531139400876027 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 15.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 15.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.5625 Angstroms and c = -2.5515518153991437 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 15.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 15.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.5750000000000313 Angstroms and c = -2.571964229922388 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 15.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 15.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.5874999999999844 Angstroms and c = -2.5923766444455048 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 16.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 16.0 Angstroms Exception message: Attempted to evaluate energy at a = -1.6000000000000156 Angstroms and c = -2.612789058968749 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 16.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 16.125 Angstroms Exception message: Attempted to evaluate energy at a = -1.612500000000047 Angstroms and c = -2.633201473491993 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 16.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 16.25 Angstroms Exception message: Attempted to evaluate energy at a = -1.625 Angstroms and c = -2.6536138880151094 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 16.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 16.375 Angstroms Exception message: Attempted to evaluate energy at a = -1.6375000000000313 Angstroms and c = -2.674026302538354 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 16.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 16.5 Angstroms Exception message: Attempted to evaluate energy at a = -1.6499999999999844 Angstroms and c = -2.6944387170614705 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 16.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 16.625 Angstroms Exception message: Attempted to evaluate energy at a = -1.6625000000000156 Angstroms and c = -2.7148511315847146 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 16.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 16.75 Angstroms Exception message: Attempted to evaluate energy at a = -1.675000000000047 Angstroms and c = -2.7352635461079586 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 16.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 16.875 Angstroms Exception message: Attempted to evaluate energy at a = -1.6875 Angstroms and c = -2.7556759606310752 Angstroms; the model cutoff was estimated to be 16.866100002005524 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.93140045] Angstroms and c = 5.135960036155796 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -7.424663 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 3.9310348319502815, c = 6.421142129242882, total energy = -7.424663465285174 Attempting to perform relaxation using initial lattice constant guess of a = [3.93140045] Angstroms and c = 5.4569575384155335 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -7.424663 Iterations: 70 Function evaluations: 147 Results for this minimization: a = 3.931034748296118, c = 6.421142411695699, total energy = -7.424663465285142 Attempting to perform relaxation using initial lattice constant guess of a = [3.93140045] Angstroms and c = 5.777955040675271 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -7.424663 Iterations: 70 Function evaluations: 150 Results for this minimization: a = 3.931034716258192, c = 6.421142301917158, total energy = -7.424663465285167 Attempting to perform relaxation using initial lattice constant guess of a = [3.93140045] Angstroms and c = 6.098952542935008 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -7.424663 Iterations: 75 Function evaluations: 162 Results for this minimization: a = 3.9310347990007273, c = 6.421142184217622, total energy = -7.424663465285197 Attempting to perform relaxation using initial lattice constant guess of a = [3.93140045] Angstroms and c = 6.419950045194745 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -7.424663 Iterations: 63 Function evaluations: 142 Results for this minimization: a = 3.931034693554194, c = 6.421142311656949, total energy = -7.424663465285157 Attempting to perform relaxation using initial lattice constant guess of a = [3.93140045] Angstroms and c = 6.740947547454482 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -7.424663 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 3.9310348378437063, c = 6.421142165628871, total energy = -7.424663465285152 Attempting to perform relaxation using initial lattice constant guess of a = [3.93140045] Angstroms and c = 7.061945049714219 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -7.424663 Iterations: 73 Function evaluations: 159 Results for this minimization: a = 3.931034806556033, c = 6.421142158513143, total energy = -7.424663465285214 Attempting to perform relaxation using initial lattice constant guess of a = [3.93140045] Angstroms and c = 7.382942551973956 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -7.424663 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 3.931034733773628, c = 6.421142242535244, total energy = -7.42466346528518 Attempting to perform relaxation using initial lattice constant guess of a = [3.93140045] Angstroms and c = 7.703940054233693 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -7.424663 Iterations: 75 Function evaluations: 163 Results for this minimization: a = 3.9310348246296005, c = 6.421142101290632, total energy = -7.424663465285153 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 3.931034806556033 Angstroms, c = 6.421142158513143 Angstroms, c/a = 1.633448 Total energy: -7.424663465285214 eV Cohesive energy: -1.8561658663213034 eV/atom ============================================================================== ==============================================================================