Element = Lattice = Model = Element: C Lattice: hcp Model: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 Computed model cutoff of 3.5999999965727416 Angstroms Computed isolated atomic energy of 0.0 eV for species C ============================================================================== ============================================================================== 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: -10.116333 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.387589549645784, total energy = -10.116332851256821 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: -10.116333 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.3875895339995625, total energy = -10.116332851256821 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: -10.116333 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.3875895477831364, total energy = -10.116332851256818 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: -10.116333 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.3875895356410233, total energy = -10.116332851256827 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: -10.116333 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.387589544057848, total energy = -10.116332851256825 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: -10.116333 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.3875895453616987, total energy = -10.116332851256823 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: -10.116333 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.3875895313918587, total energy = -10.116332851256825 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: -10.116333 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.387589544057846, total energy = -10.116332851256823 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: -10.116333 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.387589541077615, total energy = -10.116332851256828 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: -10.116333 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.3875895364442847, total energy = -10.116332851256828 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: -10.116333 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.3875895305420274, total energy = -10.116332851256828 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: -10.116333 Iterations: 33 Function evaluations: 68 Results for this minimization: a = 2.387589536118321, total energy = -10.116332851256825 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: -10.116333 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.3875895347446203, total energy = -10.116332851256823 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: -10.116333 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.387589539866894, total energy = -10.116332851256823 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: -10.116333 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.3875895347446203, total energy = -10.116332851256823 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: -10.116333 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.387589540053158, total energy = -10.116332851256823 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: -10.116333 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.387589534558354, total energy = -10.116332851256825 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: -10.116333 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.3875895398668945, total energy = -10.116332851256821 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: -10.116333 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.3875895429402574, total energy = -10.116332851256828 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: -10.116333 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.387589528420357, total energy = -10.11633285125682 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: -10.116333 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.387589535955339, total energy = -10.116332851256821 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: -10.116333 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.387589546589876, total energy = -10.116332851256823 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.38758954] Angstroms and c = 3.119133915117874 = ([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 = 3.625 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 = [2.38758954] Angstroms and c = 3.314079784812741 = ([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 = 3.625 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 = [2.38758954] Angstroms and c = 3.509025654507608 = ([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 = 3.625 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 = [2.38758954] Angstroms and c = 3.703971524202475 = ([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 = 3.625 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 = [2.38758954] Angstroms and c = 3.898917393897342 = ([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 = 3.625 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 = [2.38758954] Angstroms and c = 4.093863263592208 = ([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 = 3.625 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 = [2.38758954] Angstroms and c = 4.288809133287076 = ([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 = 3.625 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 = [2.38758954] Angstroms and c = 4.483755002981942 = ([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 = 3.625 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 = [2.38758954] Angstroms and c = 4.67870087267681 = ([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 = 3.625 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 = [2.38758954] Angstroms, c = [3.89891739] Angstroms, c/a = 1.632993 Total energy: -10.116332851256828 eV Cohesive energy: -2.529083212814207 eV/atom ============================================================================== ==============================================================================