Element = Lattice = Model = Element: Cu Lattice: hcp Model: MEAM_LAMMPS_EtesamiAsadi_2018_Cu__MO_227887284491_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: -14.122558 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5608194336295163, total energy = -14.122557886816036 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: -14.122558 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.5608194148167973, total energy = -14.12255788681604 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: -14.122558 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.5608194251544774, total energy = -14.122557886816042 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: -14.122558 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.5608194254338787, total energy = -14.122557886816042 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: -14.122558 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5608194433152707, total energy = -14.122557886816036 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: -14.122558 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5608194317668698, total energy = -14.122557886816043 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: -14.122558 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.560819427669049, total energy = -14.122557886816038 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: -14.122558 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.5608194426167756, total energy = -14.122557886816038 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: -14.122558 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5608194336295145, total energy = -14.12255788681604 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: -14.122558 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.560819432558492, total energy = -14.122557886816042 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: -14.122558 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.560819428175455, total energy = -14.122557886816047 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: -14.122558 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.560819434840231, total energy = -14.12255788681604 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: -14.122558 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.5608194251544774, total energy = -14.122557886816043 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: -14.122558 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.560819426446688, total energy = -14.122557886816042 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: -14.122558 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.5608194267144415, total energy = -14.122557886816042 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: -14.122558 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5608194123487915, total energy = -14.122557886816033 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: -14.122558 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.560819414816796, total energy = -14.122557886816038 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: -14.122558 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.560819426435046, total energy = -14.122557886816038 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: -14.122558 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.560819422081112, total energy = -14.122557886816038 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: -14.122558 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.560819439229088, total energy = -14.122557886816036 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: -14.122558 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5608194276690472, total energy = -14.122557886816038 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: -14.122558 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5608194151660397, total energy = -14.122557886816038 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: -14.122558 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.5608194426167756, total energy = -14.122557886816036 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: -14.122558 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.560819422849451, total energy = -14.122557886816038 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: -14.122558 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5608194356784217, total energy = -14.122557886816038 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.56081943] Angstroms and c = 3.345440491965686 = ([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 = [2.56081943] Angstroms and c = 3.5545305227135415 = ([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 = [2.56081943] Angstroms and c = 3.763620553461397 = ([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 = [2.56081943] Angstroms and c = 3.9727105842092527 = ([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 = [2.56081943] Angstroms and c = 4.181800614957108 = ([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 = [2.56081943] Angstroms and c = 4.390890645704964 = ([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 = [2.56081943] Angstroms and c = 4.5999806764528195 = ([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 = [2.56081943] Angstroms and c = 4.809070707200675 = ([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 = [2.56081943] Angstroms and c = 5.018160737948531 = ([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 = [2.56081943] Angstroms, c = [4.18180061] Angstroms, c/a = 1.632993 Total energy: -14.122557886816047 eV Cohesive energy: -3.5306394717040117 eV/atom ============================================================================== ==============================================================================