Element = Lattice = Model = Element: Al Lattice: hcp Model: MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 Computed model cutoff of 3.999999990463257 Angstroms Computed isolated atomic energy of 0.0 eV for species Al ============================================================================== ============================================================================== 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: -13.341574 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.865125954151157, total energy = -13.341573957147054 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: -13.341574 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.8651259467005725, total energy = -13.341573957147055 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: -13.341574 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8651259392499924, total energy = -13.341573957147057 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: -13.341574 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.865125948470092, total energy = -13.34157395714706 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: -13.341574 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.865125942230227, total energy = -13.341573957147057 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: -13.341574 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.8651259424514146, total energy = -13.34157395714706 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: -13.341574 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.865125945582988, total energy = -13.341573957147055 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: -13.341574 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8651259515900165, total energy = -13.341573957147055 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: -13.341574 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8651259364560273, total energy = -13.341573957147057 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: -13.341574 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.865125940507278, total energy = -13.341573957147059 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: -13.341574 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.8651259332895282, total energy = -13.341573957147057 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: -13.341574 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.865125943510791, total energy = -13.341573957147059 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: -13.341574 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8651259439066052, total energy = -13.341573957147057 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: -13.341574 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.865125945582986, total energy = -13.341573957147059 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: -13.341574 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.8651259392499924, total energy = -13.341573957147055 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: -13.341574 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.8651259406731695, total energy = -13.341573957147057 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: -13.341574 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.8651259433478105, total energy = -13.341573957147057 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: -13.341574 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.865125937387347, total energy = -13.341573957147057 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: -13.341574 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.8651259351870975, total energy = -13.341573957147055 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: -13.341574 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8651259525679045, total energy = -13.341573957147057 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: -13.341574 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.8651259429752822, total energy = -13.341573957147057 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: -13.341574 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.865125945489852, total energy = -13.341573957147059 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: -13.341574 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.865125946700573, total energy = -13.341573957147055 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: -13.341574 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.865125943243035, total energy = -13.341573957147059 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: -13.341574 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8651259422302235, total energy = -13.341573957147059 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.86512595] Angstroms and c = 3.7429848653650217 = ([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 = [2.86512595] Angstroms and c = 3.9769214194503357 = ([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 = [2.86512595] Angstroms and c = 4.210857973535649 = ([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 = [2.86512595] Angstroms and c = 4.444794527620964 = ([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 = [2.86512595] Angstroms and c = 4.678731081706278 = ([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 = [2.86512595] Angstroms and c = 4.912667635791592 = ([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 = [2.86512595] Angstroms and c = 5.146604189876905 = ([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 = [2.86512595] Angstroms and c = 5.38054074396222 = ([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 = [2.86512595] Angstroms and c = 5.614477298047534 = ([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 = [2.86512595] Angstroms, c = [4.67873108] Angstroms, c/a = 1.632993 Total energy: -13.34157395714706 eV Cohesive energy: -3.335393489286765 eV/atom ============================================================================== ==============================================================================