Element = Lattice = Model = Element: Hf Lattice: hcp Model: MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 Computed model cutoff of 5.000000004544876 Angstroms Computed isolated atomic energy of 0.0 eV for species Hf ============================================================================== ============================================================================== 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms Exception message: Attempted to evaluate energy at a = 0.49999999999999956 Angstroms and c = 0.8164965809277253 Angstroms; the model cutoff was estimated to be 5.000000004544876 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms Exception message: Attempted to evaluate energy at a = 0.33749999999999813 Angstroms and c = 0.551135192126212 Angstroms; the model cutoff was estimated to be 5.000000004544876 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms Exception message: Attempted to evaluate energy at a = 0.375 Angstroms and c = 0.6123724356957945 Angstroms; the model cutoff was estimated to be 5.000000004544876 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms Exception message: Attempted to evaluate energy at a = 0.41249999999999876 Angstroms and c = 0.673609679265372 Angstroms; the model cutoff was estimated to be 5.000000004544876 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... Continuing... 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: -29.312278 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 3.173689381848093, total energy = -29.312278338108136 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: -29.312278 Iterations: 39 Function evaluations: 80 Results for this minimization: a = 3.1736893692228496, total energy = -29.312278338108136 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: -29.312278 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.1736893926281486, total energy = -29.312278338108133 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: -29.312278 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 3.1736893951892853, total energy = -29.312278338108133 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: -29.312278 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.173689381033186, total energy = -29.312278338108147 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: -29.312278 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.173689363989981, total energy = -29.312278338108126 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: -29.312278 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.173689367249608, total energy = -29.312278338108126 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: -29.312278 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.173689376865512, total energy = -29.312278338108122 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: -29.312278 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.1736893951892853, total energy = -29.312278338108133 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: -29.312278 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.1736893795081422, total energy = -29.312278338108133 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: -29.312278 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.173689382267187, total energy = -29.312278338108126 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: -29.312278 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.173689386527986, total energy = -29.31227833810813 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: -29.312278 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 3.1736893951892853, total energy = -29.31227833810813 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: -29.312278 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 3.1736893951892853, total energy = -29.312278338108133 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: -29.312278 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.173689369147178, total energy = -29.312278338108122 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: -29.312278 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.1736893645254884, total energy = -29.31227833810813 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: -29.312278 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 3.173689392954111, total energy = -29.31227833810813 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: -29.312278 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.173689376702531, total energy = -29.31227833810813 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: -29.312278 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.1736893953639083, total energy = -29.31227833810813 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: -29.312278 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 3.1736893814057097, total energy = -29.31227833810813 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: -29.312278 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.1736893832683553, total energy = -29.31227833810814 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: -29.312278 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 3.173689379962163, total energy = -29.31227833810813 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: -29.312278 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.173689413070677, total energy = -29.312278338108108 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: -29.312278 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.17368937653373, total energy = -29.312278338108133 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: -29.312278 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.173689378146079, total energy = -29.31227833810814 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: -29.312278 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.173689388204365, total energy = -29.312278338108126 Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -29.312278 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.17368936315179, total energy = -29.312278338108115 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -29.312278 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 3.1736893901077545, total energy = -29.31227833810812 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -29.312278 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.1736893951892853, total energy = -29.312278338108133 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -29.312278 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 3.173689378099513, total energy = -29.312278338108133 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.17368938] Angstroms and c = 4.146090445664364 = ([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 = 5.125 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 = [3.17368938] Angstroms and c = 4.405221098518387 = ([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 = 5.125 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 = [3.17368938] Angstroms and c = 4.66435175137241 = ([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 = 5.125 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 = [3.17368938] Angstroms and c = 4.923482404226434 = ([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 = 5.125 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 = [3.17368938] Angstroms and c = 5.182613057080457 = ([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 = 5.125 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 = [3.17368938] Angstroms and c = 5.44174370993448 = ([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 = 5.125 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 = [3.17368938] Angstroms and c = 5.700874362788503 = ([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 = 5.125 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 = [3.17368938] Angstroms and c = 5.960005015642526 = ([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 = 5.125 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 = [3.17368938] Angstroms and c = 6.219135668496549 = ([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 = 5.125 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 = [3.17368938] Angstroms, c = [5.18261306] Angstroms, c/a = 1.632993 Total energy: -29.312278338108147 eV Cohesive energy: -7.328069584527037 eV/atom ============================================================================== ==============================================================================