Element = Lattice = Model = Element: Si Lattice: hcp Model: MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 Computed model cutoff of 4.5000000042096095 Angstroms Computed isolated atomic energy of 0.0 eV for species Si ============================================================================== ============================================================================== 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: -16.273378 Iterations: 41 Function evaluations: 86 Results for this minimization: a = 2.814517520368103, total energy = -16.273377893439864 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: -16.273378 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.8145175104727964, total energy = -16.273377893439868 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: -16.273378 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8145175110548735, total energy = -16.273377893439864 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: -16.273378 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8145175181329307, total energy = -16.273377893439864 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: -16.273378 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.814517521578822, total energy = -16.273377893439875 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: -16.273378 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.8145175167359433, total energy = -16.27337789343987 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: -16.273378 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.814517503604293, total energy = -16.273377893439864 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: -16.273378 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 2.8145175122190267, total energy = -16.27337789343987 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: -16.273378 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.814517498016359, total energy = -16.273377893439868 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: -16.273378 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.814517511427404, total energy = -16.27337789343987 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: -16.273378 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.814517531218007, total energy = -16.273377893439875 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: -16.273378 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.8145175235578788, total energy = -16.27337789343987 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: -16.273378 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.814517505466938, total energy = -16.273377893439875 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: -16.273378 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.8145175140351055, total energy = -16.273377893439875 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: -16.273378 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.81451751915738, total energy = -16.273377893439875 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: -16.273378 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.814517508866265, total energy = -16.273377893439868 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: -16.273378 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.814517512917518, total energy = -16.27337789343988 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: -16.273378 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8145175153622404, total energy = -16.27337789343987 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: -16.273378 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.8145175100769837, total energy = -16.273377893439886 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: -16.273378 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.814517522836103, total energy = -16.27337789343987 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: -16.273378 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.8145175109384573, total energy = -16.27337789343988 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: -16.273378 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8145174987614148, total energy = -16.273377893439854 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: -16.273378 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8145175226964056, total energy = -16.27337789343987 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: -16.273378 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.8145175226964025, total energy = -16.273377893439882 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: -16.273378 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8145175091922274, total energy = -16.273377893439882 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: -16.273378 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8145175278652466, total energy = -16.27337789343987 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: -16.273378 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.8145175050944067, total energy = -16.273377893439868 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: -16.273378 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8145175101744826, total energy = -16.273377893439868 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: -16.273378 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8145175173878627, total energy = -16.27337789343987 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: -16.273378 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.814517507387789, total energy = -16.27337789343988 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.81451751] Angstroms and c = 3.6768702783025184 = ([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 = [2.81451751] Angstroms and c = 3.9066746706964257 = ([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 = [2.81451751] Angstroms and c = 4.1364790630903325 = ([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 = [2.81451751] Angstroms and c = 4.36628345548424 = ([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 = [2.81451751] Angstroms and c = 4.596087847878147 = ([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 = [2.81451751] Angstroms and c = 4.825892240272054 = ([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 = [2.81451751] Angstroms and c = 5.055696632665962 = ([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 = [2.81451751] Angstroms and c = 5.285501025059869 = ([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 = [2.81451751] Angstroms and c = 5.515305417453776 = ([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 = [2.81451751] Angstroms, c = [4.59608785] Angstroms, c/a = 1.632993 Total energy: -16.273377893439886 eV Cohesive energy: -4.068344473359971 eV/atom ============================================================================== ==============================================================================