Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 Computed model cutoff of 5.590353697091349 Angstroms Computed isolated atomic energy of 0.0 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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: -17.718988 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.503682781709358, total energy = -17.718988329882947 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: -17.718988 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.5036827566102167, total energy = -17.718988329882926 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: -17.718988 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5036827938631183, total energy = -17.718988329882936 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: -17.718988 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5036827586591253, total energy = -17.71898832988296 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: -17.718988 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.5036827730946247, total energy = -17.718988329882954 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: -17.718988 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.5036827660514973, total energy = -17.71898832988292 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: -17.718988 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.503682753909379, total energy = -17.71898832988291 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: -17.718988 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5036827474716112, total energy = -17.718988329882933 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: -17.718988 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.503682764992117, total energy = -17.718988329882954 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: -17.718988 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5036827575415366, total energy = -17.718988329882947 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: -17.718988 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5036827730946243, total energy = -17.71898832988292 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: -17.718988 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5036827575415366, total energy = -17.718988329882947 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.625 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 = 3.625 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... 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: -17.718988 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.503682781709358, total energy = -17.71898832988294 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: -17.718988 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.503682756423947, total energy = -17.71898832988294 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: -17.718988 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5036827564239497, total energy = -17.718988329882933 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: -17.718988 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5036827703937905, total energy = -17.71898832988298 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: -17.718988 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5036827938631148, total energy = -17.71898832988292 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! 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 kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.50368277] Angstroms and c = 3.2707974748066992 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.487949103735269, c = 4.136577416960902, total energy = -17.727372711527654 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368277] Angstroms and c = 3.475222316982118 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 75 Function evaluations: 155 Results for this minimization: a = 2.487949096987605, c = 4.1365773706315805, total energy = -17.727372711527643 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368277] Angstroms and c = 3.6796471591575366 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.487949057962405, c = 4.136577379200851, total energy = -17.727372711527615 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368277] Angstroms and c = 3.8840720013329553 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 67 Function evaluations: 142 Results for this minimization: a = 2.4879491319720235, c = 4.136577376268649, total energy = -17.727372711527632 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368277] Angstroms and c = 4.0884968435083735 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 2.487949098606146, c = 4.1365774236136605, total energy = -17.727372711527657 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368277] Angstroms and c = 4.292921685683792 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.487949069118169, c = 4.136577363093441, total energy = -17.727372711527618 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368277] Angstroms and c = 4.497346527859211 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 69 Function evaluations: 150 Results for this minimization: a = 2.4879491092423858, c = 4.1365773827753545, total energy = -17.72737271152766 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368277] Angstroms and c = 4.7017713700346295 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 75 Function evaluations: 157 Results for this minimization: a = 2.4879490943914124, c = 4.136577320201349, total energy = -17.727372711527632 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368277] Angstroms and c = 4.906196212210048 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 76 Function evaluations: 161 Results for this minimization: a = 2.4879490732244056, c = 4.136577501594845, total energy = -17.72737271152762 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.4879491092423858 Angstroms, c = 4.1365773827753545 Angstroms, c/a = 1.662645 Total energy: -17.72737271152766 eV Cohesive energy: -4.431843177881915 eV/atom ============================================================================== ==============================================================================