Element = Lattice = Model = Element: Au Lattice: hcp Model: MEAM_LAMMPS_LeeShimBaskes_2003_Au__MO_774911580446_001 Computed model cutoff of 4.5000000042096095 Angstroms Computed isolated atomic energy of 0.0 eV for species Au ============================================================================== ============================================================================== 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: -15.683588 Iterations: 39 Function evaluations: 80 Results for this minimization: a = 2.880674061179165, total energy = -15.683587776169079 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: -15.683588 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.8806740615051245, total energy = -15.683587776169075 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: -15.683588 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8806740632280707, total energy = -15.683587776169075 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: -15.683588 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8806740697473345, total energy = -15.683587776169079 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: -15.683588 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.8806740575237235, total energy = -15.683587776169079 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: -15.683588 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.880674054031261, total energy = -15.683587776169077 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: -15.683588 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.88067406564951, total energy = -15.683587776169077 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: -15.683588 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8806740638101473, total energy = -15.683587776169079 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: -15.683588 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.880674061179164, total energy = -15.683587776169077 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: -15.683588 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8806740641593946, total energy = -15.683587776169077 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: -15.683588 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.880674055218698, total energy = -15.683587776169073 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: -15.683588 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8806740640429767, total energy = -15.683587776169079 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: -15.683588 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.880674064042978, total energy = -15.683587776169079 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: -15.683588 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.8806740552186962, total energy = -15.683587776169077 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: -15.683588 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.880674067762448, total energy = -15.683587776169075 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: -15.683588 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.8806740610045383, total energy = -15.683587776169077 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: -15.683588 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.8806740620639166, total energy = -15.683587776169079 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: -15.683588 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.880674065090716, total energy = -15.683587776169075 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: -15.683588 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.880674058571457, total energy = -15.683587776169077 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: -15.683588 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.8806740649626588, total energy = -15.683587776169073 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: -15.683588 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8806740605970833, total energy = -15.68358777616908 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: -15.683588 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.880674066487699, total energy = -15.683587776169077 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: -15.683588 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.880674066778738, total energy = -15.683587776169079 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: -15.683588 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.8806740575004346, total energy = -15.683587776169075 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: -15.683588 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.8806740671396245, total energy = -15.683587776169073 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: -15.683588 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.8806740589905537, total energy = -15.683587776169075 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: -15.683588 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.880674057826398, total energy = -15.683587776169077 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: -15.683588 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.880674057174474, total energy = -15.683587776169077 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: -15.683588 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.8806740631815018, total energy = -15.683587776169079 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: -15.683588 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.88067406238988, total energy = -15.68358777616908 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.88067406] Angstroms and c = 3.7632968339915323 = ([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 = [2.88067406] Angstroms and c = 3.998502886116003 = ([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 = [2.88067406] Angstroms and c = 4.233708938240474 = ([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 = [2.88067406] Angstroms and c = 4.4689149903649446 = ([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 = [2.88067406] Angstroms and c = 4.704121042489415 = ([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 = [2.88067406] Angstroms and c = 4.939327094613886 = ([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 = [2.88067406] Angstroms and c = 5.174533146738357 = ([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 = [2.88067406] Angstroms and c = 5.409739198862828 = ([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 = [2.88067406] Angstroms and c = 5.644945250987298 = ([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 = [2.88067406] Angstroms, c = [4.70412104] Angstroms, c/a = 1.632993 Total energy: -15.68358777616908 eV Cohesive energy: -3.92089694404227 eV/atom ============================================================================== ==============================================================================