Element = Lattice = Model = Element: Fe Lattice: hcp Model: MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 Computed model cutoff of 4.79999999620023 Angstroms Computed isolated atomic energy of 0.0 eV for species Fe ============================================================================== ============================================================================== 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: -17.040705 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5525917172431978, total energy = -17.040705232248477 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: -17.040705 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.552591716870666, total energy = -17.040705232248477 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: -17.040705 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5525917252525687, total energy = -17.040705232248474 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: -17.040705 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.5525917173712562, total energy = -17.04070523224848 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: -17.040705 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.552591716870668, total energy = -17.04070523224848 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: -17.040705 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5525917166378367, total energy = -17.04070523224848 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: -17.040705 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5525917172431956, total energy = -17.040705232248484 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: -17.040705 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.552591733634472, total energy = -17.040705232248463 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: -17.040705 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.552591717243196, total energy = -17.040705232248477 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: -17.040705 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.5525917079299694, total energy = -17.040705232248474 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: -17.040705 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.5525917168706664, total energy = -17.04070523224848 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: -17.040705 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.5525917253282375, total energy = -17.040705232248474 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: -17.040705 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.5525917168706656, total energy = -17.040705232248477 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: -17.040705 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.5525917126797135, total energy = -17.040705232248477 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: -17.040705 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.552591717179166, total energy = -17.040705232248484 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: -17.040705 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5525917168706656, total energy = -17.040705232248474 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: -17.040705 Iterations: 34 Function evaluations: 70 Results for this minimization: a = 2.5525917157530778, total energy = -17.040705232248477 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: -17.040705 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5525917252525687, total energy = -17.04070523224847 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: -17.040705 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5525917173188644, total energy = -17.040705232248477 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: -17.040705 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.5525917168706656, total energy = -17.040705232248477 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: -17.040705 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.552591717243194, total energy = -17.040705232248474 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: -17.040705 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.552591717615721, total energy = -17.040705232248474 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: -17.040705 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5525917168706656, total energy = -17.040705232248484 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: -17.040705 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.5525917111895944, total energy = -17.040705232248477 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: -17.040705 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5525917166843994, total energy = -17.040705232248484 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: -17.040705 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.552591733634473, total energy = -17.04070523224847 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: -17.040705 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5525917237624496, total energy = -17.040705232248477 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: -17.040705 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.552591712679714, total energy = -17.04070523224848 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: -17.040705 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.5525917168706616, total energy = -17.04070523224848 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: -17.040705 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.552591711375861, total energy = -17.040705232248474 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: -17.040705 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5525917201302954, total energy = -17.040705232248477 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: -17.040705 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.552591697871681, total energy = -17.04070523224847 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.55259172] Angstroms and c = 3.3346918554136034 = ([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 = 4.875 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 = [2.55259172] Angstroms and c = 3.5431100963769535 = ([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 = 4.875 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 = [2.55259172] Angstroms and c = 3.7515283373403037 = ([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 = 4.875 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 = [2.55259172] Angstroms and c = 3.959946578303654 = ([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 = 4.875 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 = [2.55259172] Angstroms and c = 4.168364819267004 = ([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 = 4.875 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 = [2.55259172] Angstroms and c = 4.376783060230354 = ([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 = 4.875 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 = [2.55259172] Angstroms and c = 4.585201301193704 = ([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 = 4.875 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 = [2.55259172] Angstroms and c = 4.793619542157055 = ([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 = 4.875 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 = [2.55259172] Angstroms and c = 5.002037783120405 = ([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 = 4.875 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 = [2.55259172] Angstroms, c = [4.16836482] Angstroms, c/a = 1.632993 Total energy: -17.040705232248484 eV Cohesive energy: -4.260176308062121 eV/atom ============================================================================== ==============================================================================