Element = Lattice = Model = Element: As Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Computed model cutoff of 8.481359999477895 Angstroms Computed isolated atomic energy of 0.0 eV for species As ============================================================================== ============================================================================== Starting optimization to find optimum lattice constant 'a' with c/a fixed to sqrt(8/3) ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -131.897554 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.3147168814204666, total energy = -131.8975542953616 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -131.897554 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.3147169023752223, total energy = -131.89755429536078 Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -131.897554 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.3147168876603246, total energy = -131.89755429536174 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: -131.897554 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.314716866752137, total energy = -131.89755429536146 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: -131.897554 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.3147168720606732, total energy = -131.8975542953617 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: -131.897554 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.314716882398353, total energy = -131.89755429536135 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: -131.897554 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.3147168831899774, total energy = -131.8975542953611 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: -131.897554 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.31471688603051, total energy = -131.89755429536126 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: -131.897554 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.314716881420464, total energy = -131.89755429536152 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: -131.897554 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.3147168658673762, total energy = -131.89755429536189 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: -131.897554 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.3147168617229914, total energy = -131.89755429536189 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: -131.897554 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.314716861653142, total energy = -131.89755429536183 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: -131.897554 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.314716867986135, total energy = -131.89755429536194 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: -131.897554 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.3147168727591634, total energy = -131.89755429536137 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: -131.897554 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.314716872386634, total energy = -131.8975542953615 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: -131.897554 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.314716862607746, total energy = -131.89755429536194 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: -131.897554 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.3147168710827817, total energy = -131.89755429536154 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: -131.897554 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.3147168569266796, total energy = -131.8975542953614 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: -131.897554 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.31471688239835, total energy = -131.89755429536118 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: -131.897554 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.3147168837254855, total energy = -131.89755429536189 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: -131.897554 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.3147168828640132, total energy = -131.8975542953611 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: -131.897554 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.314716855366712, total energy = -131.89755429536135 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: -131.897554 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.31471688603051, total energy = -131.89755429536123 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: -131.897554 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.3147168658673714, total energy = -131.89755429536186 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: -131.897554 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.3147168815135934, total energy = -131.89755429536132 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: -131.897554 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.314716862238131, total energy = -131.8975542953617 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: -131.897554 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.3147168658673727, total energy = -131.8975542953618 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: -131.897554 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.31471687296289, total energy = -131.89755429536146 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: -131.897554 Iterations: 41 Function evaluations: 90 Results for this minimization: a = 2.3147168575320345, total energy = -131.89755429536166 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: -131.897554 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.31471687511075, total energy = -131.89755429536194 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: -131.897554 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.3147168744821123, total energy = -131.89755429536166 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: -131.897554 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.314716882852368, total energy = -131.89755429536154 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: -131.897554 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 2.314716867986135, total energy = -131.89755429536183 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: -131.897554 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 2.3147168728057235, total energy = -131.89755429536197 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: -131.897554 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.3147168727591616, total energy = -131.89755429536152 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: -131.897554 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.3147168960422295, total energy = -131.89755429536126 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: -131.897554 Iterations: 42 Function evaluations: 89 Results for this minimization: a = 2.314716872642744, total energy = -131.89755429536152 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: -131.897554 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.314716858199972, total energy = -131.89755429536132 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: -131.897554 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.314716852433042, total energy = -131.89755429536172 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: -131.897554 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.31471687511075, total energy = -131.89755429536194 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: -131.897554 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 2.3147168712224726, total energy = -131.89755429536154 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: -131.897554 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.314716866402883, total energy = -131.89755429536177 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: -131.897554 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.3147168569266796, total energy = -131.89755429536135 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: -131.897554 Iterations: 41 Function evaluations: 86 Results for this minimization: a = 2.3147168677474816, total energy = -131.8975542953613 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: -131.897554 Iterations: 41 Function evaluations: 86 Results for this minimization: a = 2.314716886181842, total energy = -131.8975542953614 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: -131.897554 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.3147168506868088, total energy = -131.89755429536135 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: -131.897554 Iterations: 41 Function evaluations: 87 Results for this minimization: a = 2.3147168698953413, total energy = -131.89755429536123 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: -131.897554 Iterations: 42 Function evaluations: 90 Results for this minimization: a = 2.3147168614377733, total energy = -131.89755429536157 Attempting to perform relaxation using initial lattice constant guess of a = 7.0 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 = 7.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.7000000000000028 Angstroms and c = -1.143095213298821 Angstroms; the model cutoff was estimated to be 8.481359999477895 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 = 7.125 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 = 7.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.7125000000000128 Angstroms and c = -1.1635076278220304 Angstroms; the model cutoff was estimated to be 8.481359999477895 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 = 7.25 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 8.481359999477895 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 8.481359999477895 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 8.481359999477895 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 8.481359999477895 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 8.481359999477895 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 8.481359999477895 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 8.481359999477895 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 8.481359999477895 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 8.481359999477895 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 8.481359999477895 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 8.481359999477895 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 = [2.31471687] Angstroms and c = 3.0239334599385463 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -131.897555 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.3147014673996713, c = 3.7799670832434833, total energy = -131.8975545225769 Attempting to perform relaxation using initial lattice constant guess of a = [2.31471687] Angstroms and c = 3.2129293011847055 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -131.897555 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.314701482631852, c = 3.779967094810596, total energy = -131.897554522577 Attempting to perform relaxation using initial lattice constant guess of a = [2.31471687] Angstroms and c = 3.4019251424308647 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -131.897555 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 2.3147015002956515, c = 3.779967046010513, total energy = -131.8975545225766 Attempting to perform relaxation using initial lattice constant guess of a = [2.31471687] Angstroms and c = 3.590920983677024 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -131.897555 Iterations: 67 Function evaluations: 144 Results for this minimization: a = 2.3147015096571324, c = 3.7799670261284883, total energy = -131.89755452257654 Attempting to perform relaxation using initial lattice constant guess of a = [2.31471687] Angstroms and c = 3.779916824923183 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -131.897555 Iterations: 69 Function evaluations: 147 Results for this minimization: a = 2.3147014747982517, c = 3.7799670782801935, total energy = -131.89755452257705 Attempting to perform relaxation using initial lattice constant guess of a = [2.31471687] Angstroms and c = 3.9689126661693424 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -131.897555 Iterations: 76 Function evaluations: 155 Results for this minimization: a = 2.314701473916414, c = 3.7799671094218916, total energy = -131.89755452257694 Attempting to perform relaxation using initial lattice constant guess of a = [2.31471687] Angstroms and c = 4.1579085074155016 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -131.897555 Iterations: 72 Function evaluations: 150 Results for this minimization: a = 2.314701490750478, c = 3.779967110660279, total energy = -131.8975545225773 Attempting to perform relaxation using initial lattice constant guess of a = [2.31471687] Angstroms and c = 4.346904348661661 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -131.897555 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.3147014645457116, c = 3.7799670725060954, total energy = -131.8975545225773 Attempting to perform relaxation using initial lattice constant guess of a = [2.31471687] Angstroms and c = 4.53590018990782 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -131.897555 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.3147014757332123, c = 3.779967128320826, total energy = -131.89755452257714 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.314701490750478 Angstroms, c = 3.779967110660279 Angstroms, c/a = 1.633026 Total energy: -131.8975545225773 eV Cohesive energy: -32.97438863064433 eV/atom ============================================================================== ==============================================================================