Element = Lattice = Model = Element: Ni Lattice: hcp Model: MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_002 Computed model cutoff of 4.5000000042096095 Angstroms Computed isolated atomic energy of 0.0 eV for species Ni ============================================================================== ============================================================================== 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: -22.970335 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.771527028083805, total energy = -22.9703350611782 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: -22.970335 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.771527030644938, total energy = -22.970335061178194 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: -22.970335 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.7715269993059337, total energy = -22.970335061178197 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: -22.970335 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.7715270222863246, total energy = -22.970335061178194 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: -22.970335 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.7715270221233395, total energy = -22.970335061178194 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: -22.970335 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.7715270072221774, total energy = -22.970335061178194 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: -22.970335 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.7715270126471303, total energy = -22.9703350611782 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: -22.970335 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.771527021948714, total energy = -22.970335061178197 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: -22.970335 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.7715270176529905, total energy = -22.970335061178204 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: -22.970335 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.7715270168846478, total energy = -22.970335061178197 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: -22.970335 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.771527017652989, total energy = -22.970335061178194 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: -22.970335 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.7715270118787867, total energy = -22.970335061178197 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: -22.970335 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.7715270204935223, total energy = -22.9703350611782 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: -22.970335 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.7715270232409233, total energy = -22.970335061178197 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: -22.970335 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.77152701690793, total energy = -22.970335061178197 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: -22.970335 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.771527019888162, total energy = -22.970335061178197 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: -22.970335 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.771527013182639, total energy = -22.970335061178194 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: -22.970335 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.771527011645958, total energy = -22.970335061178197 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: -22.970335 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.7715270166052495, total energy = -22.970335061178194 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: -22.970335 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.771527022263034, total energy = -22.970335061178197 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: -22.970335 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.7715270186774417, total energy = -22.970335061178197 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: -22.970335 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.7715270190965366, total energy = -22.970335061178197 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: -22.970335 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.7715270172338933, total energy = -22.970335061178194 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: -22.970335 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.771527013092415, total energy = -22.970335061178197 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: -22.970335 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.7715270280837996, total energy = -22.970335061178194 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: -22.970335 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.77152702100575, total energy = -22.970335061178194 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: -22.970335 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.7715270236134497, total energy = -22.970335061178194 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: -22.970335 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.771527028293349, total energy = -22.970335061178194 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: -22.970335 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.7715270231012212, total energy = -22.970335061178197 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: -22.970335 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.7715270251967006, total energy = -22.970335061178197 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.77152702] Angstroms and c = 3.620707734179975 = ([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 = [2.77152702] Angstroms and c = 3.8470019675662233 = ([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 = [2.77152702] Angstroms and c = 4.073296200952472 = ([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 = [2.77152702] Angstroms and c = 4.29959043433872 = ([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 = [2.77152702] Angstroms and c = 4.525884667724968 = ([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 = [2.77152702] Angstroms and c = 4.7521789011112165 = ([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 = [2.77152702] Angstroms and c = 4.978473134497465 = ([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 = [2.77152702] Angstroms and c = 5.204767367883713 = ([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 = [2.77152702] Angstroms and c = 5.4310616012699615 = ([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 = [2.77152702] Angstroms, c = [4.52588467] Angstroms, c/a = 1.632993 Total energy: -22.970335061178204 eV Cohesive energy: -5.742583765294551 eV/atom ============================================================================== ==============================================================================