Element = Lattice = Model = Element: Cr Lattice: hcp Model: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 Computed model cutoff of 5.803749997019772 Angstroms Computed isolated atomic energy of 0.0 eV for species Cr ============================================================================== ============================================================================== 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)) 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 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 = 2.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -16.780633 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.4778807438910015, total energy = -16.780632900347907 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: -16.780633 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.4778807826805864, total energy = -16.78063290034788 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: -16.780633 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.4778807729482653, total energy = -16.780632900347882 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: -16.780633 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.4778807748109095, total energy = -16.780632900347893 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: -16.780633 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.4778807386755943, total energy = -16.780632900347896 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: -16.780633 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.477880743891001, total energy = -16.780632900347907 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: -16.780633 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.4778807587921623, total energy = -16.780632900347904 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: -16.780633 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.4778807774709986, total energy = -16.78063290034791 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: -16.780633 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.477880777418612, total energy = -16.78063290034789 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: -16.780633 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.477880734950304, total energy = -16.780632900347875 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: -16.780633 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.477880754321813, total energy = -16.78063290034789 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: -16.780633 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.477880734950304, total energy = -16.780632900347875 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: -16.780633 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4778807929716966, total energy = -16.780632900347868 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: -16.780633 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.4778807588852927, total energy = -16.780632900347896 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: -16.780633 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4778807511727807, total energy = -16.780632900347843 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: -16.780633 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.4778807723894687, total energy = -16.780632900347886 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)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 5.9125, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 6.050000000000001, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 5.625 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 = 5.90625, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 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 = 6.0375000000000005, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 33 Function evaluations: 98 Results for this minimization: a = 5.875, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.47788078] Angstroms and c = 3.2370898924025697 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -16.790396 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.4959168696443506, c = 3.9720111674989353, total energy = -16.790396244098194 Attempting to perform relaxation using initial lattice constant guess of a = [2.47788078] Angstroms and c = 3.4394080106777305 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -16.790396 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 2.4959168494256234, c = 3.9720112465905855, total energy = -16.790396244098226 Attempting to perform relaxation using initial lattice constant guess of a = [2.47788078] Angstroms and c = 3.6417261289528913 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -16.790396 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 2.495916842920159, c = 3.9720112787964723, total energy = -16.790396244098204 Attempting to perform relaxation using initial lattice constant guess of a = [2.47788078] Angstroms and c = 3.844044247228052 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -16.790396 Iterations: 64 Function evaluations: 144 Results for this minimization: a = 2.495916842395233, c = 3.972011205644258, total energy = -16.7903962440982 Attempting to perform relaxation using initial lattice constant guess of a = [2.47788078] Angstroms and c = 4.046362365503213 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -16.790396 Iterations: 66 Function evaluations: 145 Results for this minimization: a = 2.495916867675393, c = 3.9720111843066634, total energy = -16.790396244098204 Attempting to perform relaxation using initial lattice constant guess of a = [2.47788078] Angstroms and c = 4.248680483778374 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -16.790396 Iterations: 70 Function evaluations: 153 Results for this minimization: a = 2.4959168477218867, c = 3.9720112168198645, total energy = -16.79039624409819 Attempting to perform relaxation using initial lattice constant guess of a = [2.47788078] Angstroms and c = 4.450998602053534 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -16.790396 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 2.4959168446428825, c = 3.9720112976130317, total energy = -16.790396244098197 Attempting to perform relaxation using initial lattice constant guess of a = [2.47788078] Angstroms and c = 4.653316720328695 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -16.790396 Iterations: 72 Function evaluations: 155 Results for this minimization: a = 2.495916831727082, c = 3.9720112976921764, total energy = -16.79039624409819 Attempting to perform relaxation using initial lattice constant guess of a = [2.47788078] Angstroms and c = 4.855634838603856 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -16.790396 Iterations: 72 Function evaluations: 156 Results for this minimization: a = 2.4959168503367044, c = 3.972011261061664, total energy = -16.790396244098208 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.4959168494256234 Angstroms, c = 3.9720112465905855 Angstroms, c/a = 1.591404 Total energy: -16.790396244098226 eV Cohesive energy: -4.197599061024556 eV/atom ============================================================================== ==============================================================================