Element = Lattice = Model = Element: Ni 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 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: -17.755171 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4907293740659973, total energy = -17.755170568938702 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: -17.755171 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.490729385614394, total energy = -17.7551705689387 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: -17.755171 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4907293878495693, total energy = -17.755170568938702 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: -17.755171 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.4907293647527737, total energy = -17.755170568938688 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: -17.755171 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.490729385055604, total energy = -17.755170568938702 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: -17.755171 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4907293850556025, total energy = -17.7551705689387 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: -17.755171 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.4907293904572727, total energy = -17.755170568938695 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: -17.755171 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.4907293850556016, total energy = -17.7551705689387 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: -17.755171 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.4907293677330022, total energy = -17.755170568938702 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: -17.755171 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.490729374438525, total energy = -17.755170568938695 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: -17.755171 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.4907293847762046, total energy = -17.755170568938702 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: -17.755171 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.4907293848693364, total energy = -17.755170568938702 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: -17.755171 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.4907293878495693, total energy = -17.7551705689387 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: -17.755171 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.490729387788451, total energy = -17.755170568938695 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: -17.755171 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.4907293852418655, total energy = -17.75517056893871 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: -17.755171 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.4907293802330956, total energy = -17.755170568938702 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: -17.755171 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.4907293875701715, total energy = -17.755170568938706 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: -17.755171 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.490729382552672, total energy = -17.7551705689387 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: -17.755171 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.490729379002004, total energy = -17.755170568938702 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: -17.755171 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4907293833093704, total energy = -17.7551705689387 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: -17.755171 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.490729385241865, total energy = -17.7551705689387 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: -17.755171 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.4907293827389343, total energy = -17.7551705689387 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: -17.755171 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.490729390643537, total energy = -17.755170568938702 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: -17.755171 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.4907293861033364, total energy = -17.7551705689387 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: -17.755171 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4907293856143933, total energy = -17.7551705689387 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: -17.755171 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.4907293734606366, total energy = -17.755170568938695 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: -17.755171 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.4907293744385215, total energy = -17.755170568938695 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.49072939] Angstroms and c = 3.2538752433059206 = ([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 = [2.49072939] Angstroms and c = 3.4572424460125406 = ([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 = [2.49072939] Angstroms and c = 3.6606096487191606 = ([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 = [2.49072939] Angstroms and c = 3.8639768514257806 = ([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 = [2.49072939] Angstroms and c = 4.0673440541324 = ([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 = [2.49072939] Angstroms and c = 4.270711256839021 = ([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 = [2.49072939] Angstroms and c = 4.474078459545641 = ([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 = [2.49072939] Angstroms and c = 4.677445662252261 = ([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 = [2.49072939] Angstroms and c = 4.88081286495888 = ([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 = [2.49072939] Angstroms, c = [4.06734405] Angstroms, c/a = 1.632993 Total energy: -17.75517056893871 eV Cohesive energy: -4.438792642234677 eV/atom ============================================================================== ==============================================================================