Element = Lattice = Model = Element: Cu Lattice: hcp Model: Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001 Computed model cutoff of 3.7360000076890048 Angstroms Computed isolated atomic energy of 0.0 eV for species Cu ============================================================================== ============================================================================== Starting optimization to find optimum lattice constant 'a' with c/a fixed to sqrt(8/3) ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.867714 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5570011615753208, total energy = -13.867713576875227 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: -13.867714 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.5570012010168295, total energy = -13.867713576875282 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: -13.867714 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5570012060925364, total energy = -13.867713576875309 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: -13.867714 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5570011839270634, total energy = -13.867713576875289 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: -13.867714 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.5570012092590355, total energy = -13.867713576875277 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: -13.867714 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5570011740550416, total energy = -13.867713576875293 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: -13.867714 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5570011908188466, total energy = -13.867713576875296 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: -13.867714 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.557001206325367, total energy = -13.867713576875312 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: -13.867714 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5570012092590346, total energy = -13.867713576875325 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: -13.867714 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.55700119022513, total energy = -13.867713576875307 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: -13.867714 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5570012047886856, total energy = -13.867713576875316 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: -13.867714 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.557001178152859, total energy = -13.867713576875328 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: -13.867714 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.5570011734962463, total energy = -13.86771357687532 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: -13.867714 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5570011928968603, total energy = -13.86771357687533 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: -13.867714 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5570011900737875, total energy = -13.867713576875344 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: -13.867714 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.557001200132071, total energy = -13.867713576875332 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: -13.867714 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.557001198083161, total energy = -13.86771357687534 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: -13.867714 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5570012163370848, total energy = -13.867713576875333 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: -13.867714 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.55700119100511, total energy = -13.86771357687533 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: -13.867714 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.557001198083162, total energy = -13.86771357687533 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: -13.867714 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.55700121168047, total energy = -13.86771357687534 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: -13.867714 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.557001197477801, total energy = -13.867713576875316 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: -13.867714 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.557001195847988, total energy = -13.867713576875342 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.55700119] Angstroms and c = 3.3404523665973986 = ([1.30639453] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.75 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.55700119] Angstroms and c = 3.549230639509736 = ([1.38804419] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.75 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.55700119] Angstroms and c = 3.7580089124220732 = ([1.46969385] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.75 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.55700119] Angstroms and c = 3.9667871853344105 = ([1.5513435] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.75 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.55700119] Angstroms and c = 4.175565458246748 = ([1.63299316] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.75 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.55700119] Angstroms and c = 4.384343731159085 = ([1.71464282] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.75 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.55700119] Angstroms and c = 4.5931220040714225 = ([1.79629248] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.75 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.55700119] Angstroms and c = 4.80190027698376 = ([1.87794214] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.75 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.55700119] Angstroms and c = 5.010678549896097 = ([1.95959179] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.75 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [2.55700119] Angstroms, c = [4.17556546] Angstroms, c/a = 1.632993 Total energy: -13.867713576875344 eV Cohesive energy: -3.466928394218836 eV/atom ============================================================================== ==============================================================================