Element = Lattice = Model = Element: N Lattice: hcp Model: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_000 Computed model cutoff of 3.5999999965727416 Angstroms Computed isolated atomic energy of 0.0 eV for species N ============================================================================== ============================================================================== 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: 0.000000 Iterations: 40 Function evaluations: 113 Results for this minimization: a = 4.150000000000007, total energy = 0.0 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: 0.000000 Iterations: 40 Function evaluations: 113 Results for this minimization: a = 3.768749999999999, total energy = 0.0 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: 0.000000 Iterations: 40 Function evaluations: 113 Results for this minimization: a = 4.1875, total energy = 0.0 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: 0.000000 Iterations: 40 Function evaluations: 113 Results for this minimization: a = 4.606250000000014, total energy = 0.0 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: 0.000000 Iterations: 39 Function evaluations: 111 Results for this minimization: a = 3.8250000000000055, total energy = 0.0 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: 0.000000 Iterations: 39 Function evaluations: 111 Results for this minimization: a = 4.143750000000003, total energy = 0.0 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: 0.000000 Iterations: 38 Function evaluations: 108 Results for this minimization: a = 3.7624999999999997, total energy = 0.0 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: 0.000000 Iterations: 38 Function evaluations: 108 Results for this minimization: a = 4.03125, total energy = 0.0 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: 0.000000 Iterations: 38 Function evaluations: 108 Results for this minimization: a = 4.300000000000005, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 106 Results for this minimization: a = 3.7187500000000018, total energy = 0.0 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: 0.000000 Iterations: 38 Function evaluations: 109 Results for this minimization: a = 3.9375, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 106 Results for this minimization: a = 3.681249999999997, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 106 Results for this minimization: a = 3.875, total energy = 0.0 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: 0.000000 Iterations: 37 Function evaluations: 106 Results for this minimization: a = 4.068750000000003, total energy = 0.0 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: 0.000000 Iterations: 36 Function evaluations: 104 Results for this minimization: a = 3.712500000000004, total energy = 0.0 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: -0.018801 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 3.5952842934872025, total energy = -0.01880117561750715 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: 0.000000 Iterations: 35 Function evaluations: 101 Results for this minimization: a = 3.7500000000000018, total energy = 0.0 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: -0.018801 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.59528429369675, total energy = -0.018801175617507118 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 3.7375000000000007, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 96 Results for this minimization: a = 3.7125000000000004, total energy = 0.0 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: 0.000000 Iterations: 32 Function evaluations: 94 Results for this minimization: a = 3.6750000000000003, total energy = 0.0 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: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.625, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.59528429] Angstroms and c = 4.6968597329527295 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -0.018940 Iterations: 127 Function evaluations: 251 Results for this minimization: a = 3.5999988006851598, c = 5.8618396694649455, total energy = -0.018939767751646762 Attempting to perform relaxation using initial lattice constant guess of a = [3.59528429] Angstroms and c = 4.990413466262275 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -0.018940 Iterations: 192 Function evaluations: 374 Results for this minimization: a = 3.5999988011353063, c = 5.861839669306461, total energy = -0.01893976775164678 Attempting to perform relaxation using initial lattice constant guess of a = [3.59528429] Angstroms and c = 5.283967199571821 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -0.018940 Iterations: 142 Function evaluations: 281 Results for this minimization: a = 3.599998800751086, c = 5.861839669649719, total energy = -0.01893976775164676 Attempting to perform relaxation using initial lattice constant guess of a = [3.59528429] Angstroms and c = 5.577520932881367 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -0.018940 Iterations: 96 Function evaluations: 223 Results for this minimization: a = 3.5930888704093076, c = 6.085240882827302, total energy = -0.018940043913782813 Attempting to perform relaxation using initial lattice constant guess of a = [3.59528429] Angstroms and c = 5.871074666190912 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -0.018940 Iterations: 82 Function evaluations: 172 Results for this minimization: a = 3.5999988014287645, c = 5.861839669070537, total energy = -0.01893976775164676 Attempting to perform relaxation using initial lattice constant guess of a = [3.59528429] Angstroms and c = 6.164628399500458 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -0.018940 Iterations: 87 Function evaluations: 214 Results for this minimization: a = 3.593088870491907, c = 6.422949943336489, total energy = -0.01894004391378281 Attempting to perform relaxation using initial lattice constant guess of a = [3.59528429] Angstroms and c = 6.458182132810004 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -0.018940 Iterations: 82 Function evaluations: 209 Results for this minimization: a = 3.593088870460843, c = 6.4511667273972595, total energy = -0.01894004391378279 Attempting to perform relaxation using initial lattice constant guess of a = [3.59528429] Angstroms and c = 6.7517358661195495 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -0.018940 Iterations: 88 Function evaluations: 210 Results for this minimization: a = 3.5930888704497255, c = 7.049226958301993, total energy = -0.018940043913782824 Attempting to perform relaxation using initial lattice constant guess of a = [3.59528429] Angstroms and c = 7.045289599429095 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -0.018940 Iterations: 90 Function evaluations: 223 Results for this minimization: a = 3.593088870450398, c = 7.163020192865636, total energy = -0.01894004391378286