Element = Lattice = Model = Element: Fe Lattice: hcp Model: Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_001 Computed model cutoff of 3.999999990463257 Angstroms Computed isolated atomic energy of 0.0 eV for species Fe ============================================================================== ============================================================================== 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: -17.148241 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5499419927597082, total energy = -17.148241065883546 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: -17.148241 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5499419793486595, total energy = -17.14824106588355 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: -17.148241 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.5499419714324176, total energy = -17.14824106588355 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: -17.148241 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5499419853091285, total energy = -17.148241065883553 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: -17.148241 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5499419882893593, total energy = -17.148241065883546 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: -17.148241 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5499419853091263, total energy = -17.14824106588355 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: -17.148241 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5499419804662473, total energy = -17.148241065883553 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: -17.148241 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5499419779516757, total energy = -17.148241065883557 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: -17.148241 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.5499419927597065, total energy = -17.148241065883546 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: -17.148241 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5499419763218616, total energy = -17.148241065883557 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: -17.148241 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5499419759958983, total energy = -17.14824106588355 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: -17.148241 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.549941971898079, total energy = -17.14824106588355 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: -17.148241 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.5499419812113047, total energy = -17.148241065883553 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: -17.148241 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.5499419804662473, total energy = -17.14824106588355 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: -17.148241 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.549941985309123, total energy = -17.148241065883553 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: -17.148241 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5499419853091236, total energy = -17.148241065883553 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: -17.148241 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5499419877305622, total energy = -17.14824106588355 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: -17.148241 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5499419774860144, total energy = -17.148241065883553 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: -17.148241 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5499419853091236, total energy = -17.148241065883553 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: -17.148241 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.5499419739790015, total energy = -17.148241065883553 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: -17.148241 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.549941980629228, total energy = -17.148241065883557 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: -17.148241 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.549941965751348, total energy = -17.14824106588355 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: -17.148241 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5499419779516757, total energy = -17.148241065883553 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: -17.148241 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5499419864034243, total energy = -17.148241065883553 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: -17.148241 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5499419815838333, total energy = -17.148241065883553 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.54994198] Angstroms and c = 3.331230250498602 = ([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 = [2.54994198] Angstroms and c = 3.5394321411547645 = ([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 = [2.54994198] Angstroms and c = 3.747634031810927 = ([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 = [2.54994198] Angstroms and c = 3.9558359224670894 = ([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 = [2.54994198] Angstroms and c = 4.164037813123252 = ([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 = [2.54994198] Angstroms and c = 4.372239703779414 = ([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 = [2.54994198] Angstroms and c = 4.580441594435577 = ([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 = [2.54994198] Angstroms and c = 4.78864348509174 = ([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 = [2.54994198] Angstroms and c = 4.996845375747902 = ([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 = [2.54994198] Angstroms, c = [4.16403781] Angstroms, c/a = 1.632993 Total energy: -17.148241065883557 eV Cohesive energy: -4.287060266470889 eV/atom ============================================================================== ==============================================================================