Element = Lattice = Model = Element: Cu Lattice: hcp Model: MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_002 Computed model cutoff of 3.999999990463257 Angstroms Computed isolated atomic energy of 0.0 eV for species Cu ============================================================================== ============================================================================== 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: -14.108292 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5613078232854636, total energy = -14.108291555635725 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: -14.108292 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5613078206661166, total energy = -14.108291555635725 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: -14.108292 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.561307817697525, total energy = -14.108291555635725 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: -14.108292 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.561307819932704, total energy = -14.108291555635724 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: -14.108292 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.561307819932702, total energy = -14.108291555635724 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: -14.108292 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5613078177906594, total energy = -14.108291555635727 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: -14.108292 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5613078292924913, total energy = -14.108291555635724 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: -14.108292 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5613078232854605, total energy = -14.108291555635724 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: -14.108292 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.56130783557892, total energy = -14.108291555635725 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: -14.108292 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.561307800561189, total energy = -14.108291555635718 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: -14.108292 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5613078098744158, total energy = -14.108291555635724 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: -14.108292 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.561307822389062, total energy = -14.108291555635724 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: -14.108292 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5613078182796016, total energy = -14.108291555635725 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: -14.108292 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.561307809001301, total energy = -14.108291555635724 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: -14.108292 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5613078137859704, total energy = -14.108291555635724 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: -14.108292 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.561307815980398, total energy = -14.108291555635725 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: -14.108292 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5613078042864794, total energy = -14.108291555635724 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: -14.108292 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5613078294554725, total energy = -14.108291555635722 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: -14.108292 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5613078129477795, total energy = -14.108291555635725 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: -14.108292 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.561307823128299, total energy = -14.108291555635722 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: -14.108292 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.561307807452976, total energy = -14.108291555635722 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: -14.108292 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.561307816189944, total energy = -14.108291555635724 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: -14.108292 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.561307816300541, total energy = -14.108291555635725 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: -14.108292 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5613078183960134, total energy = -14.108291555635725 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: -14.108292 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.561307816207408, total energy = -14.108291555635725 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.56130782] Angstroms and c = 3.3460785214872457 = ([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 = 4.0 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 = [2.56130782] Angstroms and c = 3.5552084290801984 = ([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 = 4.0 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 = [2.56130782] Angstroms and c = 3.764338336673151 = ([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 = 4.0 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 = [2.56130782] Angstroms and c = 3.973468244266104 = ([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 = 4.0 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 = [2.56130782] Angstroms and c = 4.1825981518590565 = ([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 = 4.0 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 = [2.56130782] Angstroms and c = 4.391728059452009 = ([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 = 4.0 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 = [2.56130782] Angstroms and c = 4.600857967044962 = ([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 = 4.0 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 = [2.56130782] Angstroms and c = 4.8099878746379146 = ([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 = 4.0 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 = [2.56130782] Angstroms and c = 5.019117782230867 = ([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 = 4.0 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 = [2.56130782] Angstroms, c = [4.18259815] Angstroms, c/a = 1.632993 Total energy: -14.108291555635727 eV Cohesive energy: -3.527072888908932 eV/atom ============================================================================== ==============================================================================