Element = Lattice = Model = Element: Cu Lattice: hcp Model: MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_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: -14.146238 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.5611044108867684, total energy = -14.14623766259837 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: -14.146238 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.561104424670339, total energy = -14.146237662598367 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: -14.146238 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5611044093966484, total energy = -14.146237662598367 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: -14.146238 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.561104404181247, total energy = -14.146237662598367 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: -14.146238 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.561104407906535, total energy = -14.146237662598365 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: -14.146238 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5611044108867667, total energy = -14.146237662598368 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: -14.146238 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.561104410840199, total energy = -14.146237662598365 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: -14.146238 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5611044238321483, total energy = -14.146237662598368 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: -14.146238 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.561104410886767, total energy = -14.146237662598367 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: -14.146238 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.561104422807694, total energy = -14.146237662598367 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: -14.146238 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.561104414612055, total energy = -14.146237662598365 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: -14.146238 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5611044206423683, total energy = -14.146237662598368 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: -14.146238 Iterations: 32 Function evaluations: 66 Results for this minimization: a = 2.561104418768082, total energy = -14.146237662598372 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: -14.146238 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.561104408151004, total energy = -14.146237662598365 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: -14.146238 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.561104417499154, total energy = -14.146237662598368 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: -14.146238 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5611044228076922, total energy = -14.146237662598365 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: -14.146238 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.5611044134944665, total energy = -14.14623766259837 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: -14.146238 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.561104418709874, total energy = -14.146237662598367 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: -14.146238 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.561104410886765, total energy = -14.146237662598367 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: -14.146238 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5611044221557666, total energy = -14.146237662598365 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: -14.146238 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5611044287681572, total energy = -14.146237662598365 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: -14.146238 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5611044113757058, total energy = -14.146237662598367 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: -14.146238 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5611044140532613, total energy = -14.146237662598368 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: -14.146238 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5611044149845803, total energy = -14.146237662598367 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: -14.146238 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.561104411445558, total energy = -14.14623766259837 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.56110442] Angstroms and c = 3.345812802116848 = ([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 = [2.56110442] Angstroms and c = 3.554926102249151 = ([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 = [2.56110442] Angstroms and c = 3.764039402381454 = ([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 = [2.56110442] Angstroms and c = 3.9731527025137567 = ([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 = [2.56110442] Angstroms and c = 4.18226600264606 = ([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 = [2.56110442] Angstroms and c = 4.391379302778363 = ([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 = [2.56110442] Angstroms and c = 4.600492602910665 = ([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 = [2.56110442] Angstroms and c = 4.809605903042968 = ([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 = [2.56110442] Angstroms and c = 5.018719203175271 = ([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 = [2.56110442] Angstroms, c = [4.182266] Angstroms, c/a = 1.632993 Total energy: -14.146237662598372 eV Cohesive energy: -3.536559415649593 eV/atom ============================================================================== ==============================================================================