Element = Lattice = Model = Element: Cu Lattice: hcp Model: MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_002 Computed model cutoff of 3.699999999701983 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: -14.129949 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.55589847043157, total energy = -14.129948551664707 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: -14.129949 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5558984749019142, total energy = -14.129948551664707 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: -14.129949 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.55589846894145, total energy = -14.129948551664711 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: -14.129949 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5558984771370943, total energy = -14.12994855166471 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: -14.129949 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5558984816074393, total energy = -14.129948551664706 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: -14.129949 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.555898482352497, total energy = -14.129948551664706 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: -14.129949 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.5558984752744447, total energy = -14.129948551664713 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: -14.129949 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.555898486636579, total energy = -14.129948551664704 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: -14.129949 Iterations: 34 Function evaluations: 69 Results for this minimization: a = 2.555898474156859, total energy = -14.129948551664707 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: -14.129949 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5558984614908704, total energy = -14.129948551664707 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: -14.129949 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5558984831790434, total energy = -14.129948551664711 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: -14.129949 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.555898470804095, total energy = -14.129948551664706 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: -14.129949 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.5558984708040953, total energy = -14.129948551664713 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: -14.129949 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.5558984785340733, total energy = -14.129948551664707 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: -14.129949 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5558984781615437, total energy = -14.129948551664706 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: -14.129949 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.5558984705246983, total energy = -14.129948551664707 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: -14.129949 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.555898468196391, total energy = -14.12994855166471 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: -14.129949 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5558984698727727, total energy = -14.12994855166471 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: -14.129949 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.5558984726667395, total energy = -14.129948551664711 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: -14.129949 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.5558984685107133, total energy = -14.129948551664707 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: -14.129949 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.555898472014814, total energy = -14.129948551664707 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: -14.129949 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5558984740404385, total energy = -14.129948551664707 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: -14.129949 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5558984607923776, total energy = -14.129948551664706 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.55589848] Angstroms and c = 3.3390117860159556 = ([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 = 3.75 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 = [2.55589848] Angstroms and c = 3.547700022641953 = ([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 = 3.75 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 = [2.55589848] Angstroms and c = 3.7563882592679505 = ([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 = 3.75 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 = [2.55589848] Angstroms and c = 3.965076495893948 = ([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 = 3.75 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 = [2.55589848] Angstroms and c = 4.173764732519945 = ([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 = 3.75 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 = [2.55589848] Angstroms and c = 4.382452969145943 = ([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 = 3.75 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 = [2.55589848] Angstroms and c = 4.59114120577194 = ([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 = 3.75 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 = [2.55589848] Angstroms and c = 4.799829442397938 = ([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 = 3.75 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 = [2.55589848] Angstroms and c = 5.008517679023935 = ([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 = 3.75 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 = [2.55589848] Angstroms and c = 5.217205915649933 = ([2.04124145] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.75 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 = [2.55589848] Angstroms, c = [4.17376473] Angstroms, c/a = 1.632993 Total energy: -14.129948551664713 eV Cohesive energy: -3.532487137916178 eV/atom ============================================================================== ==============================================================================