Element = Lattice = Model = Element: Si Lattice: hcp Model: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 Computed model cutoff of 3.999999990463257 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: 39 Function evaluations: 82 Results for this minimization: a = 2.8145175226032766, total energy = -16.273377892352965 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 = 2.8145175121491772, total energy = -16.273377892352972 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 = 2.814517516642809, total energy = -16.27337789235298 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 = -16.27337789235296 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 = 2.8145175129175217, total energy = -16.273377892352972 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: 38 Function evaluations: 79 Results for this minimization: a = 2.814517525210978, total energy = -16.273377892352958 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: 36 Function evaluations: 76 Results for this minimization: a = 2.814517521532253, total energy = -16.273377892352972 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: 79 Results for this minimization: a = 2.814517518505454, total energy = -16.273377892352958 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: 36 Function evaluations: 77 Results for this minimization: a = 2.8145175337791457, total energy = -16.27337789235295 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: 37 Function evaluations: 80 Results for this minimization: a = 2.814517498365605, total energy = -16.273377892352965 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: 75 Results for this minimization: a = 2.814517517387867, total energy = -16.27337789235297 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: 75 Results for this minimization: a = 2.814517529695876, total energy = -16.27337789235296 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: 34 Function evaluations: 74 Results for this minimization: a = 2.81451751338318, total energy = -16.273377892352975 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: 33 Function evaluations: 74 Results for this minimization: a = 2.8145175257697703, total energy = -16.273377892352965 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: 32 Function evaluations: 68 Results for this minimization: a = 2.814517518260982, total energy = -16.273377892352972 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: 67 Results for this minimization: a = 2.814517522789538, total energy = -16.273377892352965 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: 34 Function evaluations: 73 Results for this minimization: a = 2.814517510682344, total energy = -16.273377892352975 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: 34 Function evaluations: 73 Results for this minimization: a = 2.814517505466938, total energy = -16.273377892352965 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 = 2.814517515525221, total energy = -16.27337789235297 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: 37 Function evaluations: 79 Results for this minimization: a = 2.8145175068057138, total energy = -16.273377892352975 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: 35 Function evaluations: 75 Results for this minimization: a = 2.814517501648514, total energy = -16.273377892352965 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: 77 Results for this minimization: a = 2.8145175203680983, total energy = -16.27337789235298 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: 35 Function evaluations: 74 Results for this minimization: a = 2.814517510123551, total energy = -16.273377892352972 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: 36 Function evaluations: 75 Results for this minimization: a = 2.8145175024867033, total energy = -16.27337789235296 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: 36 Function evaluations: 77 Results for this minimization: a = 2.8145174980163565, total energy = -16.27337789235296 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.81451752] Angstroms and c = 3.6768702868800767 = ([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 = [2.81451752] Angstroms and c = 3.9066746798100813 = ([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 = [2.81451752] Angstroms and c = 4.1364790727400855 = ([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 = [2.81451752] Angstroms and c = 4.36628346567009 = ([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 = [2.81451752] Angstroms and c = 4.596087858600095 = ([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 = [2.81451752] Angstroms and c = 4.8258922515300995 = ([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 = [2.81451752] Angstroms and c = 5.055696644460104 = ([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 = [2.81451752] Angstroms and c = 5.285501037390109 = ([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 = [2.81451752] Angstroms and c = 5.5153054303201134 = ([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 = [2.81451752] Angstroms, c = [4.59608786] Angstroms, c/a = 1.632993 Total energy: -16.27337789235298 eV Cohesive energy: -4.068344473088245 eV/atom ============================================================================== ==============================================================================