Element = Lattice = Model = Element: Cu Lattice: hcp Model: Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Cu__SM_316120381362_001 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: 39 Function evaluations: 82 Results for this minimization: a = 2.560819426178935, total energy = -14.122557886816034 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: 38 Function evaluations: 79 Results for this minimization: a = 2.5608194314758297, 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: 82 Results for this minimization: a = 2.5608194324886426, total energy = -14.122557886816038 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: 38 Function evaluations: 82 Results for this minimization: a = 2.5608194295316986, total energy = -14.122557886816038 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: 37 Function evaluations: 78 Results for this minimization: a = 2.560819436609748, total energy = -14.122557886816033 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: 38 Function evaluations: 83 Results for this minimization: a = 2.5608194373664466, total energy = -14.122557886816034 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 = 2.5608194231055688, total energy = -14.122557886816036 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: 75 Results for this minimization: a = 2.5608194349333644, total energy = -14.122557886816036 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: 71 Results for this minimization: a = 2.560819426178934, total energy = -14.122557886816038 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: 34 Function evaluations: 71 Results for this minimization: a = 2.5608194254338743, total energy = -14.122557886816036 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: 34 Function evaluations: 73 Results for this minimization: a = 2.560819429799449, total energy = -14.122557886816038 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: 33 Function evaluations: 72 Results for this minimization: a = 2.5608194224536414, total energy = -14.122557886816038 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: 70 Results for this minimization: a = 2.5608194172382355, total energy = -14.122557886816033 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: 71 Results for this minimization: a = 2.5608194313361317, total energy = -14.122557886816036 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: 72 Results for this minimization: a = 2.5608194254338734, total energy = -14.12255788681604 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: 35 Function evaluations: 74 Results for this minimization: a = 2.560819436982274, total energy = -14.122557886816036 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: 34 Function evaluations: 73 Results for this minimization: a = 2.560819436749443, total energy = -14.122557886816033 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: 36 Function evaluations: 78 Results for this minimization: a = 2.5608194220694713, 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: 76 Results for this minimization: a = 2.5608194172382346, total energy = -14.122557886816036 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: 35 Function evaluations: 74 Results for this minimization: a = 2.560819438914767, total energy = -14.122557886816038 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: 37 Function evaluations: 78 Results for this minimization: a = 2.560819431580602, total energy = -14.12255788681604 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: 78 Results for this minimization: a = 2.560819438123142, total energy = -14.122557886816033 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: 36 Function evaluations: 77 Results for this minimization: a = 2.5608194321393967, 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: 38 Function evaluations: 81 Results for this minimization: a = 2.5608194210450135, total energy = -14.12255788681604 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: 37 Function evaluations: 78 Results for this minimization: a = 2.5608194261789308, total energy = -14.12255788681604 ============================================================================== ============================================================================== 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 = 3.3454404962772775 = ([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 = 3.5545305272946073 = ([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 = 3.763620558311937 = ([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 = 3.972710589329267 = ([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 = 4.181800620346596 = ([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 = 4.390890651363927 = ([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 = 4.599980682381256 = ([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 = 4.809070713398587 = ([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 = 5.0181607444159155 = ([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 = [4.18180062] Angstroms, c/a = 1.632993 Total energy: -14.12255788681604 eV Cohesive energy: -3.53063947170401 eV/atom ============================================================================== ==============================================================================