Element = Lattice = Model = Element: Co Lattice: hcp Model: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 Computed model cutoff of 5.801663505434994 Angstroms Computed isolated atomic energy of 0.0 eV for species Co ============================================================================== ============================================================================== 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: -17.617772 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.5218442651443196, total energy = -17.61777213655557 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: -17.617772 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5218442678567965, total energy = -17.61777213655559 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: -17.617772 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.521844299323857, total energy = -17.61777213655556 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: -17.617772 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.5218442748300727, total energy = -17.617772136555573 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: -17.617772 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.521844290313311, total energy = -17.61777213655559 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: -17.617772 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.521844288156718, total energy = -17.61777213655554 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: -17.617772 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5218442790210247, total energy = -17.61777213655556 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: -17.617772 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5218442901968947, total energy = -17.617772136555576 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: -17.617772 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5218442864716044, total energy = -17.617772136555576 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: -17.617772 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.521844282746315, total energy = -17.617772136555537 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: -17.617772 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5218442793237044, total energy = -17.617772136555583 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: -17.617772 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.52184427815955, total energy = -17.617772136555523 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.75 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 = 3.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.617772 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.5218442670884498, total energy = -17.617772136555576 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: -17.617772 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5218442667275656, total energy = -17.617772136555573 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: -17.617772 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5218442831188455, total energy = -17.617772136555576 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: -17.617772 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.5218442660756386, total energy = -17.617772136555597 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: -17.617772 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.521844297181815, total energy = -17.617772136555526 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)) Optimization terminated successfully. Current function value: -0.143819 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 5.168979529291391, total energy = -0.14381894671444365 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)) Optimization terminated successfully. Current function value: -0.143819 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 5.1689795270562175, total energy = -0.14381894671444365 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)) Optimization terminated successfully. Current function value: -0.011261 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 5.595000444166361, total energy = -0.01126145866583775 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... 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: -0.011261 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 5.595000444049945, total energy = -0.011261458665837755 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 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 = [2.52184427] Angstroms and c = 3.2945235534127195 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 73 Function evaluations: 152 Results for this minimization: a = 2.501514327320841, c = 4.190100637657208, total energy = -17.634582861267912 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184427] Angstroms and c = 3.5004312755010143 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.501514335932342, c = 4.190100674752715, total energy = -17.63458286126794 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184427] Angstroms and c = 3.706338997589309 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 65 Function evaluations: 142 Results for this minimization: a = 2.5015143149504104, c = 4.190100718781938, total energy = -17.634582861267948 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184427] Angstroms and c = 3.912246719677604 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 67 Function evaluations: 144 Results for this minimization: a = 2.5015143174893675, c = 4.190100666355117, total energy = -17.634582861267937 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184427] Angstroms and c = 4.118154441765899 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 60 Function evaluations: 135 Results for this minimization: a = 2.501514329678167, c = 4.1901006379382535, total energy = -17.634582861267933 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184427] Angstroms and c = 4.324062163854194 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 75 Function evaluations: 157 Results for this minimization: a = 2.501514340229262, c = 4.1901006498396285, total energy = -17.634582861267926 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184427] Angstroms and c = 4.529969885942489 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.5015143033958016, c = 4.190100544710125, total energy = -17.63458286126789 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184427] Angstroms and c = 4.735877608030783 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 74 Function evaluations: 157 Results for this minimization: a = 2.5015143587136985, c = 4.190100654430902, total energy = -17.634582861267898 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184427] Angstroms and c = 4.941785330119078 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.5015143540347076, c = 4.190100661240306, total energy = -17.634582861267923 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.5015143149504104 Angstroms, c = 4.190100718781938 Angstroms, c/a = 1.675026 Total energy: -17.634582861267948 eV Cohesive energy: -4.408645715316987 eV/atom ============================================================================== ==============================================================================