Element = Lattice = Model = Element: Cu Lattice: hcp Model: MEAM_LAMMPS_LeeShimBaskes_2003_Cu__MO_087820130586_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: -14.129949 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.555898463912312, total energy = -14.129948551787693 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: 80 Results for this minimization: a = 2.5558984748495273, total energy = -14.129948551787692 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: 38 Function evaluations: 80 Results for this minimization: a = 2.555898455902934, total energy = -14.129948551787688 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: 82 Results for this minimization: a = 2.5558984679170007, total energy = -14.129948551787693 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 = 2.555898463726046, total energy = -14.129948551787692 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: 36 Function evaluations: 76 Results for this minimization: a = 2.5558984775096194, total energy = -14.129948551787692 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: 38 Function evaluations: 81 Results for this minimization: a = 2.555898476578296, total energy = -14.129948551787695 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: 35 Function evaluations: 74 Results for this minimization: a = 2.555898469960084, total energy = -14.129948551787695 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: 73 Results for this minimization: a = 2.5558984696865106, total energy = -14.129948551787693 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: 34 Function evaluations: 72 Results for this minimization: a = 2.555898470990361, total energy = -14.129948551787693 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: 34 Function evaluations: 71 Results for this minimization: a = 2.5558984749019142, total energy = -14.129948551787695 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: 34 Function evaluations: 73 Results for this minimization: a = 2.555898469034582, total energy = -14.129948551787695 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: 69 Results for this minimization: a = 2.5558984708040953, total energy = -14.129948551787693 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: 34 Function evaluations: 70 Results for this minimization: a = 2.555898476578296, total energy = -14.129948551787695 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: 33 Function evaluations: 71 Results for this minimization: a = 2.5558984607458113, total energy = -14.12994855178769 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: 76 Results for this minimization: a = 2.5558984769508237, total energy = -14.129948551787692 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: 34 Function evaluations: 73 Results for this minimization: a = 2.5558984816772847, total energy = -14.12994855178769 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: 79 Results for this minimization: a = 2.555898464634083, total energy = -14.129948551787693 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: 75 Results for this minimization: a = 2.5558984678238623, total energy = -14.129948551787695 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: 75 Results for this minimization: a = 2.5558984691393563, total energy = -14.129948551787697 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: 36 Function evaluations: 76 Results for this minimization: a = 2.555898462235927, total energy = -14.129948551787692 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: 79 Results for this minimization: a = 2.555898480117318, total energy = -14.12994855178769 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: 37 Function evaluations: 78 Results for this minimization: a = 2.5558984740637243, total energy = -14.129948551787697 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: -14.129949 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.555898459814486, total energy = -14.12994855178769 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: -14.129949 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.555898469686508, total energy = -14.129948551787695 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.55589847] Angstroms and c = 3.33901177800111 = ([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 = [2.55589847] Angstroms and c = 3.547700014126179 = ([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 = [2.55589847] Angstroms and c = 3.7563882502512485 = ([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 = [2.55589847] Angstroms and c = 3.9650764863763177 = ([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 = [2.55589847] Angstroms and c = 4.173764722501387 = ([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 = [2.55589847] Angstroms and c = 4.382452958626456 = ([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 = [2.55589847] Angstroms and c = 4.5911411947515255 = ([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 = [2.55589847] Angstroms and c = 4.799829430876595 = ([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 = [2.55589847] Angstroms and c = 5.008517667001664 = ([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 = [2.55589847] Angstroms, c = [4.17376472] Angstroms, c/a = 1.632993 Total energy: -14.129948551787697 eV Cohesive energy: -3.5324871379469243 eV/atom ============================================================================== ==============================================================================