Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Cu__MO_145873824897_000 Computed model cutoff of 4.950000000149034 Angstroms Computed isolated atomic energy of 0.0 eV for species Cu ============================================================================== ============================================================================== 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: -14.146906 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5538728609681147, total energy = -14.14690601371958 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: -14.146906 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.553872833494097, total energy = -14.146906013719544 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: -14.146906 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.553872904367746, total energy = -14.146906013719416 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: -14.146906 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.5538728281855594, total energy = -14.146906013719548 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: -14.146906 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.553872884064914, total energy = -14.146906013719542 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: -14.146906 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.553872870467602, total energy = -14.146906013719528 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: -14.146906 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.553872887045145, total energy = -14.146906013719516 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: -14.146906 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5538728388026355, total energy = -14.146906013719542 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: -14.146906 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5538728676736353, total energy = -14.14690601371957 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: -14.146906 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.553872906952165, total energy = -14.146906013719486 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: -14.146906 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.5538728773593897, total energy = -14.146906013719542 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: -14.146906 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.55387285942561, total energy = -14.14690601371956 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: -14.146906 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5538728859275572, total energy = -14.146906013719502 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: -14.146906 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.5538728681392957, total energy = -14.146906013719509 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: -14.146906 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.553872860968112, total energy = -14.146906013719521 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: -14.146906 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.553872896055689, total energy = -14.146906013719518 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: -14.146906 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.553872832097113, total energy = -14.146906013719537 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: -14.146906 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5538728646933997, total energy = -14.146906013719573 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: -14.146906 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.553872904181479, total energy = -14.146906013719418 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: -14.146906 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5538728842569993, total energy = -14.146906013719555 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: -14.146906 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.553872828185556, total energy = -14.14690601371953 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: -14.146906 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.553872860968113, total energy = -14.146906013719567 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... 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 "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 = [2.55387286] Angstroms and c = 3.336365534567321 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -14.147106 Iterations: 77 Function evaluations: 158 Results for this minimization: a = 2.5569311335443783, c = 4.160426897324109, total energy = -14.147105671780833 Attempting to perform relaxation using initial lattice constant guess of a = [2.55387286] Angstroms and c = 3.5448883804777784 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -14.147106 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 2.556931096832842, c = 4.16042694280161, total energy = -14.147105671780839 Attempting to perform relaxation using initial lattice constant guess of a = [2.55387286] Angstroms and c = 3.753411226388236 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -14.147106 Iterations: 72 Function evaluations: 147 Results for this minimization: a = 2.5569311482652832, c = 4.160426947615326, total energy = -14.147105671780842 Attempting to perform relaxation using initial lattice constant guess of a = [2.55387286] Angstroms and c = 3.9619340722986935 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -14.147106 Iterations: 65 Function evaluations: 143 Results for this minimization: a = 2.5569311489395865, c = 4.16042679135167, total energy = -14.147105671780855 Attempting to perform relaxation using initial lattice constant guess of a = [2.55387286] Angstroms and c = 4.170456918209151 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -14.147106 Iterations: 77 Function evaluations: 156 Results for this minimization: a = 2.5569311310839495, c = 4.160426828970225, total energy = -14.147105671780828 Attempting to perform relaxation using initial lattice constant guess of a = [2.55387286] Angstroms and c = 4.378979764119609 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -14.147106 Iterations: 67 Function evaluations: 144 Results for this minimization: a = 2.556931082213768, c = 4.160426827357666, total energy = -14.147105671780775 Attempting to perform relaxation using initial lattice constant guess of a = [2.55387286] Angstroms and c = 4.587502610030066 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -14.147106 Iterations: 76 Function evaluations: 157 Results for this minimization: a = 2.5569311665760592, c = 4.160426871729955, total energy = -14.147105671780803 Attempting to perform relaxation using initial lattice constant guess of a = [2.55387286] Angstroms and c = 4.796025455940524 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -14.147106 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.5569311404822876, c = 4.160427046908703, total energy = -14.147105671780782 Attempting to perform relaxation using initial lattice constant guess of a = [2.55387286] Angstroms and c = 5.004548301850981 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -14.147106 Iterations: 67 Function evaluations: 146 Results for this minimization: a = 2.5569311145128393, c = 4.160426828254197, total energy = -14.147105671780833 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.5569311489395865 Angstroms, c = 4.16042679135167 Angstroms, c/a = 1.627117 Total energy: -14.147105671780855 eV Cohesive energy: -3.5367764179452137 eV/atom ============================================================================== ==============================================================================