Element = Lattice = Model = Element: Mo Lattice: hcp Model: MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002 Computed model cutoff of 4.79999999620023 Angstroms Computed isolated atomic energy of 0.0 eV for species Mo ============================================================================== ============================================================================== 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: -26.749947 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.810415157675747, total energy = -26.749946512100916 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: -26.749947 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.810415167442989, total energy = -26.749946512100916 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: -26.749947 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.810415177664254, total energy = -26.7499465121009 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: -26.749947 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.810415161750285, total energy = -26.749946512100912 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: -26.749947 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.810415168106559, total energy = -26.749946512100912 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: -26.749947 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.810415151319468, total energy = -26.749946512100923 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: -26.749947 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.8104151483625177, total energy = -26.749946512100923 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: -26.749947 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.810415151063353, total energy = -26.749946512100912 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: -26.749947 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.810415168106558, total energy = -26.749946512100912 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: -26.749947 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.8104151565581574, total energy = -26.749946512100927 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: -26.749947 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.810415145754815, total energy = -26.749946512100898 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: -26.749947 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8104151485720643, total energy = -26.749946512100916 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: -26.749947 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.810415168700274, total energy = -26.74994651210091 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: -26.749947 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.8104151418432597, total energy = -26.749946512100927 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: -26.749947 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.810415146639571, total energy = -26.749946512100912 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: -26.749947 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.810415148362517, total energy = -26.749946512100912 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: -26.749947 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.810415158886462, total energy = -26.749946512100912 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: -26.749947 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.810415158746764, total energy = -26.74994651210092 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: -26.749947 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.8104151585837824, total energy = -26.749946512100927 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: -26.749947 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8104151672334408, total energy = -26.749946512100905 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: -26.749947 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.810415169224142, total energy = -26.7499465121009 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: -26.749947 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.810415153857318, total energy = -26.74994651210092 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: -26.749947 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8104151433799416, total energy = -26.749946512100905 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: -26.749947 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.810415164020375, total energy = -26.749946512100916 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: -26.749947 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.81041515879333, total energy = -26.749946512100912 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: -26.749947 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8104151532024857, total energy = -26.749946512100912 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: -26.749947 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.81041515675606, total energy = -26.749946512100916 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: -26.749947 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.810415162501158, total energy = -26.749946512100923 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: -26.749947 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8104151474311916, total energy = -26.74994651210091 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: -26.749947 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.8104151612380504, total energy = -26.749946512100912 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: -26.749947 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.810415148572066, total energy = -26.749946512100916 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: -26.749947 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8104151697829334, total energy = -26.74994651210091 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.81041516] Angstroms and c = 3.671510986107513 = ([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 = [2.81041516] Angstroms and c = 3.9009804227392326 = ([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 = [2.81041516] Angstroms and c = 4.130449859370952 = ([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 = [2.81041516] Angstroms and c = 4.359919296002672 = ([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 = [2.81041516] Angstroms and c = 4.589388732634392 = ([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 = [2.81041516] Angstroms and c = 4.818858169266111 = ([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 = [2.81041516] Angstroms and c = 5.04832760589783 = ([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 = [2.81041516] Angstroms and c = 5.27779704252955 = ([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 = [2.81041516] Angstroms and c = 5.50726647916127 = ([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 = [2.81041516] Angstroms, c = [4.58938873] Angstroms, c/a = 1.632993 Total energy: -26.749946512100927 eV Cohesive energy: -6.687486628025232 eV/atom ============================================================================== ==============================================================================