Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_005 Computed model cutoff of 5.715752122700221 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)) 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)) Optimization terminated successfully. Current function value: -14.136385 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.5690003036579583, total energy = -14.136385182851447 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: -14.136385 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.569000303931536, total energy = -14.136385182851436 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: -14.136385 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.569000261765905, total energy = -14.13638518285146 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: -14.136385 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.5690002885181453, total energy = -14.136385182851434 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: -14.136385 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.5690002521499986, total energy = -14.136385182851429 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: -14.136385 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.5690003000199795, total energy = -14.136385182851447 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: -14.136385 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.5690003037452698, total energy = -14.136385182851425 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: -14.136385 Iterations: 33 Function evaluations: 75 Results for this minimization: a = 2.569000303745269, total energy = -14.136385182851416 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: -14.136385 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5690002399496725, total energy = -14.1363851828514 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: -14.136385 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.5690003037452684, total energy = -14.136385182851427 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: -14.136385 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.5690002600458683, total energy = -14.13638518285141 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: -14.136385 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.569000247865915, total energy = -14.136385182851388 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: -14.136385 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.569000288099049, total energy = -14.136385182851408 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 "kim_model.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: -14.136385 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5690002797229665, total energy = -14.136385182851402 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: -14.136385 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 2.5690003037452698, total energy = -14.136385182851418 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: -14.136385 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.569000252516704, total energy = -14.136385182851388 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: -14.136385 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5690003036521367, total energy = -14.136385182851427 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: -14.136385 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.5690003037452707, total energy = -14.136385182851422 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: -14.136385 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5690002598857946, total energy = -14.136385182851408 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: -14.136385 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5690003037452698, total energy = -14.136385182851427 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... 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 "kim_model.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 "kim_model.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 "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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.56900026] Angstroms and c = 3.3561278882148713 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -14.149165 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.5452870061169026, c = 4.268796158526675, total energy = -14.149165348977446 Attempting to perform relaxation using initial lattice constant guess of a = [2.56900026] Angstroms and c = 3.5658858812283007 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -14.149165 Iterations: 74 Function evaluations: 160 Results for this minimization: a = 2.545287014487497, c = 4.26879631641526, total energy = -14.14916534897746 Attempting to perform relaxation using initial lattice constant guess of a = [2.56900026] Angstroms and c = 3.77564387424173 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -14.149165 Iterations: 73 Function evaluations: 152 Results for this minimization: a = 2.54528702820797, c = 4.268796182164687, total energy = -14.149165348977482 Attempting to perform relaxation using initial lattice constant guess of a = [2.56900026] Angstroms and c = 3.9854018672551597 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -14.149165 Iterations: 68 Function evaluations: 145 Results for this minimization: a = 2.545286971648541, c = 4.2687963274369665, total energy = -14.149165348977414 Attempting to perform relaxation using initial lattice constant guess of a = [2.56900026] Angstroms and c = 4.195159860268589 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -14.149165 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.545287039229211, c = 4.268796271140852, total energy = -14.149165348977444 Attempting to perform relaxation using initial lattice constant guess of a = [2.56900026] Angstroms and c = 4.404917853282019 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -14.149165 Iterations: 66 Function evaluations: 139 Results for this minimization: a = 2.5452870198112842, c = 4.268796239778512, total energy = -14.149165348977462 Attempting to perform relaxation using initial lattice constant guess of a = [2.56900026] Angstroms and c = 4.614675846295448 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -14.149165 Iterations: 65 Function evaluations: 139 Results for this minimization: a = 2.54528699537455, c = 4.2687962382278615, total energy = -14.149165348977474 Attempting to perform relaxation using initial lattice constant guess of a = [2.56900026] Angstroms and c = 4.8244338393088775 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -14.149165 Iterations: 75 Function evaluations: 163 Results for this minimization: a = 2.545286996804147, c = 4.268796220983894, total energy = -14.149165348977496 Attempting to perform relaxation using initial lattice constant guess of a = [2.56900026] Angstroms and c = 5.034191832322307 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -14.149165 Iterations: 73 Function evaluations: 157 Results for this minimization: a = 2.545287023777929, c = 4.2687961883935, total energy = -14.149165348977467 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.545286996804147 Angstroms, c = 4.268796220983894 Angstroms, c/a = 1.677137 Total energy: -14.149165348977496 eV Cohesive energy: -3.537291337244374 eV/atom ============================================================================== ==============================================================================