Element = Lattice = Model = Element: Nb Lattice: hcp Model: EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 Computed model cutoff of 6.787034051492837 Angstroms Computed isolated atomic energy of 0.0 eV for species Nb ============================================================================== ============================================================================== 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)) 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 "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.875 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 = 1.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.0 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 = 2.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.125 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 = 2.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -28.776087 Iterations: 36 Function evaluations: 81 Results for this minimization: a = 3.0173138022422794, total energy = -28.776087348039685 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: -28.776087 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 3.0173138141632068, total energy = -28.77608734803968 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: -28.776087 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.017313838005066, total energy = -28.77608734803981 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: -28.776087 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.0173138235113592, total energy = -28.776087348039727 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: -28.776087 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 3.017313802370335, total energy = -28.776087348039677 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: -28.776087 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 3.017313838005066, total energy = -28.77608734803979 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: -28.776087 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.017313838005066, total energy = -28.776087348039795 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: -28.776087 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.0173138924874365, total energy = -28.776087348039724 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: -28.776087 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.017313766479492, total energy = -28.77608734803963 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: -28.776087 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.0173138395941344, total energy = -28.776087348039752 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: -28.776087 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 3.0173138035461307, total energy = -28.77608734803973 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: -28.776087 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 3.0173138512298445, total energy = -28.776087348039738 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: -28.776087 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.017313838005066, total energy = -28.776087348039773 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: -28.776087 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.017313826084134, total energy = -28.776087348039752 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: -28.776087 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 3.017313861846923, total energy = -28.776087348039784 Attempting to perform relaxation using initial lattice constant guess of a = 4.125 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 = 4.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.25 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 = 4.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -28.776087 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.017313862219453, total energy = -28.776087348039738 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: -28.776087 Iterations: 38 Function evaluations: 85 Results for this minimization: a = 3.017313802242276, total energy = -28.776087348039663 Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -28.776087 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.0173138716258103, total energy = -28.776087348039812 Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -28.776087 Iterations: 38 Function evaluations: 86 Results for this minimization: a = 3.0173138393787684, total energy = -28.776087348039876 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -28.776087 Iterations: 38 Function evaluations: 85 Results for this minimization: a = 3.01731376647949, total energy = -28.776087348039617 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -28.776087 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.0173138389363885, total energy = -28.776087348039802 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -28.776087 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.0173138380050606, total energy = -28.77608734803976 Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -28.776087 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 3.0173138197831566, total energy = -28.776087348039823 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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.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 "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.0 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 = 6.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.125 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 = 6.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.25 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 = 6.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.375 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 = 6.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.5 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 = 6.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.625 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 = 6.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.75 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 = 6.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.875 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 = 7.21875, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.01731384] Angstroms and c = 3.9418022935018793 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -28.815671 Iterations: 70 Function evaluations: 154 Results for this minimization: a = 3.076136749290627, c = 4.791424101150312, total energy = -28.815670541055425 Attempting to perform relaxation using initial lattice constant guess of a = [3.01731384] Angstroms and c = 4.188164936845746 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -28.815671 Iterations: 69 Function evaluations: 147 Results for this minimization: a = 3.0761367757434477, c = 4.791424087445165, total energy = -28.815670541055393 Attempting to perform relaxation using initial lattice constant guess of a = [3.01731384] Angstroms and c = 4.434527580189613 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -28.815671 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 3.0761367347792405, c = 4.7914241212212, total energy = -28.81567054105537 Attempting to perform relaxation using initial lattice constant guess of a = [3.01731384] Angstroms and c = 4.68089022353348 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -28.815671 Iterations: 65 Function evaluations: 141 Results for this minimization: a = 3.0761366112056625, c = 4.7914242358852634, total energy = -28.815670541055407 Attempting to perform relaxation using initial lattice constant guess of a = [3.01731384] Angstroms and c = 4.927252866877348 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -28.815671 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 3.0761365285699735, c = 4.7914242854232665, total energy = -28.81567054105528 Attempting to perform relaxation using initial lattice constant guess of a = [3.01731384] Angstroms and c = 5.1736155102212145 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -28.815671 Iterations: 64 Function evaluations: 141 Results for this minimization: a = 3.0761366152486653, c = 4.791424222692144, total energy = -28.81567054105541 Attempting to perform relaxation using initial lattice constant guess of a = [3.01731384] Angstroms and c = 5.419978153565081 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -28.815671 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 3.0761366646411252, c = 4.791424324838303, total energy = -28.815670541055432 Attempting to perform relaxation using initial lattice constant guess of a = [3.01731384] Angstroms and c = 5.6663407969089485 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -28.815671 Iterations: 75 Function evaluations: 158 Results for this minimization: a = 3.076136629817638, c = 4.791424248834186, total energy = -28.81567054105538 Attempting to perform relaxation using initial lattice constant guess of a = [3.01731384] Angstroms and c = 5.912703440252816 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -28.815671 Iterations: 74 Function evaluations: 158 Results for this minimization: a = 3.0761367047336696, c = 4.791424286713834, total energy = -28.815670541055397 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 3.0761366646411252 Angstroms, c = 4.791424324838303 Angstroms, c/a = 1.557611 Total energy: -28.815670541055432 eV Cohesive energy: -7.203917635263858 eV/atom ============================================================================== ==============================================================================