Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 Computed model cutoff of 4.788999420255449 Angstroms Computed isolated atomic energy of -0.0364522165523 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)) 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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.compute" failed. Continuing... 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: -17.614783 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 2.4948556575225673, total energy = -17.614783059729934 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: -17.614783 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.4948556437157094, total energy = -17.614783059729913 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: -17.614783 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.4948556303977982, total energy = -17.614783059729923 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: -17.614783 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.4948556616902353, total energy = -17.614783059729906 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: -17.614783 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.494855643156917, total energy = -17.614783059729906 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: -17.614783 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.494855642970652, total energy = -17.614783059729895 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: -17.614783 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.4948556720046327, total energy = -17.614783059729927 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: -17.614783 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.4948556753486626, total energy = -17.614783059729895 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: -17.614783 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.4948556718649337, total energy = -17.614783059729934 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: -17.614783 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.494855634076521, total energy = -17.614783059729906 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: -17.614783 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.4948556507006274, total energy = -17.6147830597299 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: -17.614783 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.4948556697927415, total energy = -17.614783059729906 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: -17.614783 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.494855630397796, total energy = -17.61478305972992 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 "kim_model.compute" failed. Continuing... 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: -17.614783 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.4948556575225664, total energy = -17.614783059729923 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: -17.614783 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.494855629699302, total energy = -17.614783059729916 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: -17.614783 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4948556437157094, total energy = -17.614783059729902 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: -17.614783 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.494855648343214, total energy = -17.614783059729902 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: -17.614783 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.4948556303977956, total energy = -17.614783059729913 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: -17.614783 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.4948556572664544, total energy = -17.6147830597299 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: -17.614783 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.494855662086044, total energy = -17.614783059729895 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 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 = 4.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.5 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 = 4.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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 "kim_model.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 "kim_model.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 "kim_model.compute" failed. Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 3.2592657828405924 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.618195 Iterations: 68 Function evaluations: 144 Results for this minimization: a = 2.4855469474761778, c = 4.109589553118328, total energy = -17.618195180099026 Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 3.4629698942681295 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.618195 Iterations: 69 Function evaluations: 153 Results for this minimization: a = 2.485546931576434, c = 4.109589488724994, total energy = -17.618195180099054 Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 3.6666740056956666 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.618195 Iterations: 68 Function evaluations: 145 Results for this minimization: a = 2.485546931640958, c = 4.109589511218653, total energy = -17.618195180099043 Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 3.8703781171232037 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.618195 Iterations: 68 Function evaluations: 148 Results for this minimization: a = 2.485546942120584, c = 4.109589491578125, total energy = -17.618195180099047 Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 4.074082228550741 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.618195 Iterations: 67 Function evaluations: 144 Results for this minimization: a = 2.4855469310621237, c = 4.1095894879261685, total energy = -17.618195180099054 Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 4.277786339978277 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.618195 Iterations: 75 Function evaluations: 155 Results for this minimization: a = 2.485546928377446, c = 4.1095894968112585, total energy = -17.61819518009906 Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 4.481490451405815 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.618195 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.485546927882983, c = 4.109589459742401, total energy = -17.618195180099047 Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 4.6851945628333524 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.618195 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 2.4855469604829343, c = 4.109589497794711, total energy = -17.618195180099033 Attempting to perform relaxation using initial lattice constant guess of a = [2.49485566] Angstroms and c = 4.888898674260889 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.618195 Iterations: 72 Function evaluations: 155 Results for this minimization: a = 2.4855469296536965, c = 4.109589501227694, total energy = -17.61819518009905 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.485546928377446 Angstroms, c = 4.1095894968112585 Angstroms, c/a = 1.653394 Total energy: -17.61819518009906 eV Cohesive energy: -4.404548795024765 eV/atom ============================================================================== ==============================================================================