Element = Lattice = Model = Element: Al Lattice: hcp Model: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 Computed model cutoff of 4.249999997019805 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: -13.308838 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.8675501927733458, total energy = -13.30883846622985 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: -13.308838 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.867550187557935, total energy = -13.30883846622985 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: -13.308838 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.8675501889083534, total energy = -13.308838466229856 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: -13.308838 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.8675502089085123, total energy = -13.30883846622985 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: -13.308838 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.867550202086571, total energy = -13.30883846622985 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: -13.308838 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.867550185322763, total energy = -13.308838466229847 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: -13.308838 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.867550204694271, total energy = -13.308838466229846 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: -13.308838 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 2.867550184484571, total energy = -13.308838466229851 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: -13.308838 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.867550194263461, total energy = -13.308838466229846 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: -13.308838 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.867550196568482, total energy = -13.308838466229846 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: -13.308838 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.867550187557936, total energy = -13.30883846622985 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: -13.308838 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8675501987338055, total energy = -13.308838466229851 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: -13.308838 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.867550194496289, total energy = -13.308838466229846 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: -13.308838 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.867550184484571, total energy = -13.308838466229853 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: -13.308838 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.8675501886755224, total energy = -13.308838466229851 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: -13.308838 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.867550205788576, total energy = -13.308838466229846 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: -13.308838 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.8675501808524126, total energy = -13.308838466229851 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: -13.308838 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.8675501892575994, total energy = -13.308838466229847 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: -13.308838 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.8675501853227603, total energy = -13.308838466229853 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: -13.308838 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.867550197616219, total energy = -13.30883846622985 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: -13.308838 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.86755020469427, total energy = -13.30883846622985 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: -13.308838 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8675501951482127, total energy = -13.308838466229847 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: -13.308838 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8675501942634583, total energy = -13.30883846622985 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: -13.308838 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8675502060912526, total energy = -13.308838466229846 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: -13.308838 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8675501942634574, total energy = -13.308838466229846 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: -13.308838 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.867550189059694, total energy = -13.308838466229847 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: -13.308838 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.867550195381043, total energy = -13.308838466229846 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.86755019] Angstroms and c = 3.746151879811721 = ([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 = 4.25 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 = [2.86755019] Angstroms and c = 3.9802863722999535 = ([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 = 4.25 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 = [2.86755019] Angstroms and c = 4.2144208647881864 = ([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 = 4.25 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 = [2.86755019] Angstroms and c = 4.448555357276419 = ([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 = 4.25 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 = [2.86755019] Angstroms and c = 4.682689849764651 = ([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 = 4.25 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 = [2.86755019] Angstroms and c = 4.916824342252884 = ([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 = 4.25 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 = [2.86755019] Angstroms and c = 5.150958834741116 = ([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 = 4.25 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 = [2.86755019] Angstroms and c = 5.385093327229349 = ([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 = 4.25 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 = [2.86755019] Angstroms and c = 5.619227819717581 = ([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 = 4.25 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 = [2.86755019] Angstroms, c = [4.68268985] Angstroms, c/a = 1.632993 Total energy: -13.308838466229856 eV Cohesive energy: -3.327209616557464 eV/atom ============================================================================== ==============================================================================