Element = Lattice = Model = Element: W Lattice: hcp Model: MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 Computed model cutoff of 4.5000000042096095 Angstroms Computed isolated atomic energy of 0.0 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)) Optimization terminated successfully. Current function value: -33.853474 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.835606923699383, total energy = -33.85347384067394 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: -33.853474 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.8356069222092626, total energy = -33.853473840673935 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: -33.853474 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8356069177389145, total energy = -33.85347384067395 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: -33.853474 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.835606920591096, total energy = -33.85347384067394 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: -33.853474 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.835606917459521, total energy = -33.85347384067394 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: -33.853474 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8356068953871736, total energy = -33.85347384067393 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: -33.853474 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.835606893897057, total energy = -33.85347384067392 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: -33.853474 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8356069177389145, total energy = -33.85347384067394 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: -33.853474 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.835606926679614, total energy = -33.853473840673935 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: -33.853474 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8356069054454585, total energy = -33.85347384067394 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: -33.853474 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8356069211615256, total energy = -33.85347384067395 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: -33.853474 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.8356069236993777, total energy = -33.85347384067394 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: -33.853474 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.8356069177389145, total energy = -33.85347384067395 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: -33.853474 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.8356069160625346, total energy = -33.85347384067394 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: -33.853474 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.8356069207191466, total energy = -33.85347384067394 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: -33.853474 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.835606910847127, total energy = -33.85347384067395 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: -33.853474 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.8356069177389145, total energy = -33.85347384067395 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: -33.853474 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.835606907028705, total energy = -33.85347384067395 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: -33.853474 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8356068978086104, total energy = -33.853473840673935 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: -33.853474 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8356069111556277, total energy = -33.85347384067395 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: -33.853474 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8356069062836466, total energy = -33.85347384067394 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: -33.853474 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.835606913082299, total energy = -33.85347384067394 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: -33.853474 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.835606920532882, total energy = -33.85347384067394 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: -33.853474 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8356069074943626, total energy = -33.853473840673935 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: -33.853474 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8356069207191457, total energy = -33.85347384067394 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: -33.853474 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.835606911242941, total energy = -33.85347384067396 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: -33.853474 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.835606925236059, total energy = -33.853473840673935 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: -33.853474 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.835606915410608, total energy = -33.85347384067395 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: -33.853474 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8356069213710686, total energy = -33.85347384067394 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: -33.853474 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.835606926679609, total energy = -33.853473840673935 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.83560691] Angstroms and c = 3.704421356615826 = ([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 = 4.625 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 = [2.83560691] Angstroms and c = 3.935947691404315 = ([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 = 4.625 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 = [2.83560691] Angstroms and c = 4.167474026192805 = ([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 = 4.625 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 = [2.83560691] Angstroms and c = 4.399000360981294 = ([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 = 4.625 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 = [2.83560691] Angstroms and c = 4.630526695769783 = ([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 = 4.625 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 = [2.83560691] Angstroms and c = 4.862053030558272 = ([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 = 4.625 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 = [2.83560691] Angstroms and c = 5.093579365346761 = ([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 = 4.625 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 = [2.83560691] Angstroms and c = 5.32510570013525 = ([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 = 4.625 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 = [2.83560691] Angstroms and c = 5.556632034923739 = ([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 = 4.625 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 = [2.83560691] Angstroms, c = [4.6305267] Angstroms, c/a = 1.632993 Total energy: -33.85347384067396 eV Cohesive energy: -8.46336846016849 eV/atom ============================================================================== ==============================================================================