Element = Lattice = Model = Element: W Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 Computed model cutoff of 7.892500003166498 Angstroms Computed isolated atomic energy of 8.8818e-16 eV for species W ============================================================================== ============================================================================== 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: Calling "kim_model.compute" failed. 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: Calling "kim_model.compute" failed. 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: Calling "kim_model.compute" failed. 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: Calling "kim_model.compute" failed. 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: Calling "kim_model.compute" failed. 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: Calling "kim_model.compute" failed. 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: -34.387828 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.9148284038295973, total energy = -34.3878277636051 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: -34.387828 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.914828385284636, total energy = -34.38782776360506 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: -34.387828 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.914828422851862, total energy = -34.387827763605195 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: -34.387828 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.9148284309078023, total energy = -34.38782776360516 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: -34.387828 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.9148283668793744, total energy = -34.387827763605095 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: -34.387828 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.914828391000627, total energy = -34.38782776360509 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: -34.387828 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.9148283898830414, total energy = -34.38782776360509 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: -34.387828 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.9148283916059894, total energy = -34.38782776360512 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: -34.387828 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.914828389883042, total energy = -34.38782776360509 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: -34.387828 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.914828390628099, total energy = -34.38782776360511 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: -34.387828 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.914828383922577, total energy = -34.38782776360508 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: -34.387828 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.9148284159600735, total energy = -34.387827763605166 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: -34.387828 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.914828420931007, total energy = -34.38782776360519 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: -34.387828 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.91482841130346, total energy = -34.387827763605124 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: -34.387828 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.914828403503634, total energy = -34.38782776360516 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: -34.387828 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.914828391390618, total energy = -34.3878277636051 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: -34.387828 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.9148284308612347, total energy = -34.3878277636051 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: -34.387828 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.9148284109425706, total energy = -34.38782776360516 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: -34.387828 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.9148284234106523, total energy = -34.3878277636051 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: -34.387828 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.914828430861236, total energy = -34.3878277636051 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: -34.387828 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.9148284309077988, total energy = -34.38782776360515 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: -34.387828 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.914828400244005, total energy = -34.387827763605145 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: -34.387828 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.9148284029215534, total energy = -34.38782776360514 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: -34.387828 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.9148283841088407, total energy = -34.38782776360508 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: -34.387828 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.9148283912218185, total energy = -34.38782776360508 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 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 = 4.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.0 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 = 5.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.125 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 = 5.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.25 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 = 5.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.375 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 = 5.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.5 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 = 5.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -34.387828 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.9148284029215574, total energy = -34.38782776360514 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: -34.387828 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.9148283906280943, total energy = -34.3878277636051 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: -34.387828 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.9148283799178882, total energy = -34.38782776360511 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: -34.387828 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.9148283839225697, total energy = -34.38782776360505 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: -34.387828 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.914828420942645, total energy = -34.387827763605145 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: -34.387828 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.9148284159600735, total energy = -34.38782776360517 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: -34.387828 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.914828412700442, total energy = -34.38782776360509 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: -34.387828 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 2.9148284209310025, total energy = -34.3878277636052 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: -34.387828 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.914828415913499, total energy = -34.38782776360511 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: -34.387828 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.9148284113034566, total energy = -34.387827763605124 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: -34.387828 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.9148284257389605, total energy = -34.38782776360512 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: -34.387828 Iterations: 42 Function evaluations: 90 Results for this minimization: a = 2.9148284035036314, total energy = -34.387827763605166 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: -34.387828 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.9148283998481874, total energy = -34.38782776360515 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: -34.387828 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.914828391390611, total energy = -34.38782776360511 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: -34.387828 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.914828425529409, total energy = -34.38782776360515 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: -34.387828 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.9148284308612347, total energy = -34.38782776360511 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 7.892500003166498 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 7.892500003166498 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 7.892500003166498 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 7.892500003166498 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 = [2.91482842] Angstroms and c = 3.807915903489802 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 78 Function evaluations: 164 Results for this minimization: a = 2.914849142830369, c = 4.759827146019179, total energy = -34.38782777691627 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482842] Angstroms and c = 4.045910647457915 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 75 Function evaluations: 158 Results for this minimization: a = 2.91484915614941, c = 4.7598271825403335, total energy = -34.387827776916225 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482842] Angstroms and c = 4.283905391426028 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 2.914849098630595, c = 4.759827173135284, total energy = -34.38782777691618 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482842] Angstroms and c = 4.521900135394141 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 67 Function evaluations: 139 Results for this minimization: a = 2.9148491182808627, c = 4.759827315781689, total energy = -34.38782777691615 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482842] Angstroms and c = 4.759894879362253 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 68 Function evaluations: 147 Results for this minimization: a = 2.9148491414643387, c = 4.759827187568288, total energy = -34.3878277769162 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482842] Angstroms and c = 4.997889623330367 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 68 Function evaluations: 142 Results for this minimization: a = 2.9148491454891037, c = 4.759827232230617, total energy = -34.38782777691617 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482842] Angstroms and c = 5.23588436729848 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 74 Function evaluations: 152 Results for this minimization: a = 2.914849161053092, c = 4.7598272221387035, total energy = -34.38782777691622 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482842] Angstroms and c = 5.4738791112665925 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 73 Function evaluations: 154 Results for this minimization: a = 2.914849153548876, c = 4.759827205790959, total energy = -34.387827776916225 Attempting to perform relaxation using initial lattice constant guess of a = [2.91482842] Angstroms and c = 5.711873855234705 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -34.387828 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.914849140317889, c = 4.759827247652446, total energy = -34.38782777691622 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.914849142830369 Angstroms, c = 4.759827146019179 Angstroms, c/a = 1.632958 Total energy: -34.38782777691627 eV Cohesive energy: -8.596956944229067 eV/atom ============================================================================== ==============================================================================