Element = Lattice = Model = Element: Ni Lattice: hcp Model: Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Ni__SM_078420412697_001 Computed model cutoff of 3.999999990463257 Angstroms Computed isolated atomic energy of 0.0 eV for species Ni ============================================================================== ============================================================================== 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: -17.755114 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4907296655699644, total energy = -17.75511360835123 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: -17.755114 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.4907296676654367, total energy = -17.755113608351227 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: -17.755114 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4907296602614224, total energy = -17.75511360835123 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: -17.755114 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.4907296761870428, total energy = -17.75511360835123 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: -17.755114 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4907296761870414, total energy = -17.755113608351227 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: -17.755114 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.4907296683639295, total energy = -17.755113608351227 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: -17.755114 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.490729662962258, total energy = -17.75511360835123 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: -17.755114 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.490729674231261, total energy = -17.75511360835123 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: -17.755114 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.490729668736459, total energy = -17.755113608351234 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: -17.755114 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.4907296625897293, total energy = -17.755113608351234 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: -17.755114 Iterations: 33 Function evaluations: 68 Results for this minimization: a = 2.4907296704943294, total energy = -17.755113608351227 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: -17.755114 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.490729667991399, total energy = -17.755113608351227 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: -17.755114 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.490729659795761, total energy = -17.755113608351227 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: -17.755114 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.490729665569962, total energy = -17.75511360835123 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: -17.755114 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.49072965979576, total energy = -17.755113608351227 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: -17.755114 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.4907296714838587, total energy = -17.755113608351238 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: -17.755114 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.4907296717166894, total energy = -17.755113608351227 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: -17.755114 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.4907296732999384, total energy = -17.75511360835123 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: -17.755114 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.4907296683639277, total energy = -17.755113608351227 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: -17.755114 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.4907296699704595, total energy = -17.75511360835123 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: -17.755114 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.490729669481515, total energy = -17.755113608351227 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: -17.755114 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.490729664638636, total energy = -17.755113608351227 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: -17.755114 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.4907296686433256, total energy = -17.75511360835123 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: -17.755114 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.4907296690391343, total energy = -17.75511360835123 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: -17.755114 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.4907296776771535, total energy = -17.755113608351227 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.49072967] Angstroms and c = 3.2538756172508947 = ([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 = [2.49072967] Angstroms and c = 3.457242843329076 = ([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 = [2.49072967] Angstroms and c = 3.660610069407257 = ([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 = [2.49072967] Angstroms and c = 3.863977295485438 = ([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 = [2.49072967] Angstroms and c = 4.067344521563619 = ([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 = [2.49072967] Angstroms and c = 4.2707117476418 = ([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 = [2.49072967] Angstroms and c = 4.4740789737199815 = ([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 = [2.49072967] Angstroms and c = 4.677446199798163 = ([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 = [2.49072967] Angstroms and c = 4.880813425876344 = ([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 = [2.49072967] Angstroms, c = [4.06734452] Angstroms, c/a = 1.632993 Total energy: -17.755113608351238 eV Cohesive energy: -4.438778402087809 eV/atom ============================================================================== ==============================================================================