Element = Lattice = Model = Element: Co Lattice: hcp Model: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_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: 34 Function evaluations: 74 Results for this minimization: a = 2.5218442440032973, total energy = -17.617772136558067 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 = 2.5218442836892803, total energy = -17.617772136558152 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: 33 Function evaluations: 70 Results for this minimization: a = 2.5218442440032964, total energy = -17.617772136558067 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: 72 Results for this minimization: a = 2.5218442757148294, total energy = -17.61777213655814 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: 33 Function evaluations: 72 Results for this minimization: a = 2.5218442529439926, total energy = -17.617772136558102 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: 72 Results for this minimization: a = 2.5218442891957245, total energy = -17.617772136558145 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: 76 Results for this minimization: a = 2.5218442380428314, total energy = -17.617772136558052 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: 75 Results for this minimization: a = 2.521844324469565, total energy = -17.617772136558045 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: 36 Function evaluations: 79 Results for this minimization: a = 2.5218442528042933, total energy = -17.617772136558106 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: 37 Function evaluations: 77 Results for this minimization: a = 2.5218442540062824, total energy = -17.617772136558077 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: 74 Results for this minimization: a = 2.521844270545989, total energy = -17.617772136558095 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 = 2.521844269908614, total energy = -17.617772136558077 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: 78 Results for this minimization: a = 2.521844324469562, total energy = -17.617772136558038 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: 38 Function evaluations: 81 Results for this minimization: a = 2.521844236552714, total energy = -17.617772136558063 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: 39 Function evaluations: 81 Results for this minimization: a = 2.521844276299818, total energy = -17.61777213655812 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: 78 Results for this minimization: a = 2.5218442724086323, total energy = -17.61777213655811 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: 83 Results for this minimization: a = 2.5218442417681217, total energy = -17.617772136558056 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: 72 Results for this minimization: a = 5.168979525566101, total energy = -0.14381894671445672 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: 72 Results for this minimization: a = 5.1689795270562175, total energy = -0.14381894671445672 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: 72 Results for this minimization: a = 5.595000445959158, total energy = -0.01126145866596542 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: 34 Function evaluations: 71 Results for this minimization: a = 5.5950004457903555, total energy = -0.011261458665965418 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 = [2.52184428] Angstroms and c = 3.2945235764230847 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 73 Function evaluations: 152 Results for this minimization: a = 2.5015143317840165, c = 4.190100667879286, total energy = -17.634582861271102 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184428] Angstroms and c = 3.5004312999495273 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 69 Function evaluations: 149 Results for this minimization: a = 2.501514340079378, c = 4.190100658363876, total energy = -17.63458286127109 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184428] Angstroms and c = 3.70633902347597 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 69 Function evaluations: 147 Results for this minimization: a = 2.5015143258227317, c = 4.190100616839149, total energy = -17.634582861271117 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184428] Angstroms and c = 3.9122467470024125 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 67 Function evaluations: 147 Results for this minimization: a = 2.5015143366670936, c = 4.190100669888415, total energy = -17.634582861271102 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184428] Angstroms and c = 4.1181544705288555 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 62 Function evaluations: 135 Results for this minimization: a = 2.501514357690442, c = 4.190100639024852, total energy = -17.634582861271067 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184428] Angstroms and c = 4.324062194055298 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 69 Function evaluations: 148 Results for this minimization: a = 2.5015143369942274, c = 4.190100710980246, total energy = -17.634582861271106 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184428] Angstroms and c = 4.52996991758174 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.501514331338311, c = 4.19010063794044, total energy = -17.634582861271074 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184428] Angstroms and c = 4.735877641108183 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 76 Function evaluations: 157 Results for this minimization: a = 2.501514282962199, c = 4.190100740321253, total energy = -17.634582861271053 Attempting to perform relaxation using initial lattice constant guess of a = [2.52184428] Angstroms and c = 4.941785364634626 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.634583 Iterations: 82 Function evaluations: 165 Results for this minimization: a = 2.501514333154135, c = 4.190100654355988, total energy = -17.63458286127109 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.5015143258227317 Angstroms, c = 4.190100616839149 Angstroms, c/a = 1.675026 Total energy: -17.634582861271117 eV Cohesive energy: -4.408645715317779 eV/atom ============================================================================== ==============================================================================