Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 Computed model cutoff of 5.999440036863131 Angstroms Computed isolated atomic energy of 0.0 eV for species Fe ============================================================================== ============================================================================== 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: Calling "compute" failed. 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: Calling "compute" failed. 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: Calling "compute" failed. 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: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.5 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 = 1.5 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 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 = 1.625 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.75 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 = 1.75 Angstroms Exception message: Calling "compute" failed. Continuing... 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: -16.121600 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.5251458175480366, total energy = -16.121599620995564 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: -16.121600 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 2.5251458376646045, total energy = -16.121599620995593 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: -16.121600 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.525145837664605, total energy = -16.121599620995585 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: -16.121600 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.525145879015328, total energy = -16.121599620995642 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: -16.121600 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.5251458514481784, total energy = -16.12159962099561 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: -16.121600 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.525145843741484, total energy = -16.12159962099564 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: -16.121600 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.525145869795233, total energy = -16.121599620995557 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: -16.121600 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.5251458387821915, total energy = -16.121599620995585 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: -16.121600 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.5251458344049746, total energy = -16.121599620995635 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: -16.121600 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5251458387821897, total energy = -16.121599620995564 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: -16.121600 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.525145865511149, total energy = -16.121599620995546 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: -16.121600 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5251458525657653, total energy = -16.12159962099554 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 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 = 3.375 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.5 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 = 3.5 Angstroms Exception message: Calling "compute" failed. Continuing... 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: -16.121600 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.525145849213002, total energy = -16.12159962099561 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: -16.121600 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5251458790153265, total energy = -16.12159962099558 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: -16.121600 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.525145873788274, total energy = -16.12159962099555 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: -16.121600 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.525145817548035, total energy = -16.121599620995504 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: -16.121600 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.5251458387821923, total energy = -16.121599620995568 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: -16.121600 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.525145836081353, total energy = -16.121599620995557 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: -16.121600 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.5251458548009396, total energy = -16.121599620995696 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: -16.121600 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.5251458823680837, total energy = -16.12159962099558 Attempting to perform relaxation using initial lattice constant guess of a = 4.625 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 = 4.625 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.75 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 = 4.75 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.875 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 = 4.875 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.0 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 = 5.0 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.125 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 = 5.125 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.25 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 = 5.25 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.375 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 = 5.375 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.5 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 = 5.5 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.625 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 = 5.625 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.75 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 = 5.75 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.875 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 = 5.875 Angstroms Exception message: Calling "compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 6.300000000000001, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.52514585] Angstroms and c = 3.29883673086206 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -16.148610 Iterations: 69 Function evaluations: 149 Results for this minimization: a = 2.4961441872810077, c = 4.210774829061068, total energy = -16.148609632027178 Attempting to perform relaxation using initial lattice constant guess of a = [2.52514585] Angstroms and c = 3.5050140265409384 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -16.148610 Iterations: 76 Function evaluations: 158 Results for this minimization: a = 2.496144197001054, c = 4.210774836131583, total energy = -16.14860963202725 Attempting to perform relaxation using initial lattice constant guess of a = [2.52514585] Angstroms and c = 3.711191322219817 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -16.148610 Iterations: 69 Function evaluations: 152 Results for this minimization: a = 2.496144204608057, c = 4.210774693129379, total energy = -16.148609632027142 Attempting to perform relaxation using initial lattice constant guess of a = [2.52514585] Angstroms and c = 3.9173686178986955 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -16.148610 Iterations: 70 Function evaluations: 150 Results for this minimization: a = 2.496144172056475, c = 4.2107747379704366, total energy = -16.148609632027263 Attempting to perform relaxation using initial lattice constant guess of a = [2.52514585] Angstroms and c = 4.1235459135775745 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -16.148610 Iterations: 64 Function evaluations: 139 Results for this minimization: a = 2.4961441864939737, c = 4.2107747285149015, total energy = -16.148609632027178 Attempting to perform relaxation using initial lattice constant guess of a = [2.52514585] Angstroms and c = 4.329723209256453 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -16.148610 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.496144184484548, c = 4.210774844984906, total energy = -16.14860963202718 Attempting to perform relaxation using initial lattice constant guess of a = [2.52514585] Angstroms and c = 4.535900504935331 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -16.148610 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.496144195512236, c = 4.210774775029338, total energy = -16.14860963202717 Attempting to perform relaxation using initial lattice constant guess of a = [2.52514585] Angstroms and c = 4.74207780061421 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -16.148610 Iterations: 75 Function evaluations: 162 Results for this minimization: a = 2.4961441792643537, c = 4.210774829100364, total energy = -16.14860963202722 Attempting to perform relaxation using initial lattice constant guess of a = [2.52514585] Angstroms and c = 4.948255096293089 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -16.148610 Iterations: 76 Function evaluations: 159 Results for this minimization: a = 2.4961442036528423, c = 4.210774609445934, total energy = -16.14860963202713 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.496144172056475 Angstroms, c = 4.2107747379704366 Angstroms, c/a = 1.686912 Total energy: -16.148609632027263 eV Cohesive energy: -4.037152408006816 eV/atom ============================================================================== ==============================================================================