Element = Lattice = Model = Element: Ag Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 Computed model cutoff of 7.825618535205725 Angstroms Computed isolated atomic energy of 0.0 eV for species Ag ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8985905751120318, total energy = -11.392573835602603 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: -11.392574 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.8985905826557428, total energy = -11.392573835602574 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: -11.392574 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.8985905175097306, total energy = -11.392573835602526 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: -11.392574 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.898590508103372, total energy = -11.392573835602535 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: -11.392574 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.8985905744135385, total energy = -11.392573835602569 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: -11.392574 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.898590512573718, total energy = -11.392573835602528 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: -11.392574 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8985905710142106, total energy = -11.392573835602589 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: -11.392574 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.898590561910533, total energy = -11.392573835602615 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: -11.392574 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.8985905636101967, total energy = -11.392573835602555 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: -11.392574 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.898590582131874, total energy = -11.392573835602612 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: -11.392574 Iterations: 33 Function evaluations: 68 Results for this minimization: a = 2.8985905649838966, total energy = -11.392573835602597 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: -11.392574 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.898590582117322, total energy = -11.392573835602585 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: -11.392574 Iterations: 34 Function evaluations: 77 Results for this minimization: a = 2.8985905110836026, total energy = -11.392573835602485 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: -11.392574 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8985905740992157, total energy = -11.392573835602574 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8985905751120304, total energy = -11.392573835602594 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: -11.392574 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.898590563610195, total energy = -11.392573835602565 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: -11.392574 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.8985905826557428, total energy = -11.392573835602581 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: -11.392574 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8985905360197624, total energy = -11.392573835602601 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: -11.392574 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.898590517509727, total energy = -11.392573835602512 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: -11.392574 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.8985905560868566, total energy = -11.392573835602592 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: -11.392574 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.8985905081033683, total energy = -11.39257383560255 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: -11.392574 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.8985905591398478, total energy = -11.392573835602574 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.898590574727855, total energy = -11.392573835602603 Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.8985905412584536, total energy = -11.39257383560255 Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.898590512573721, total energy = -11.392573835602525 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.898590564468757, total energy = -11.392573835602581 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: -11.392574 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.898590534226969, total energy = -11.392573835602546 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)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.8985905358567834, total energy = -11.392573835602589 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: -11.392574 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.8985905829351344, total energy = -11.392573835602533 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: -11.392574 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8985905058681944, total energy = -11.392573835602503 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8985905610024854, total energy = -11.392573835602562 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8985905621448143, total energy = -11.392573835602605 Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.8985905833542347, total energy = -11.39257383560256 Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.898590583555049, total energy = -11.392573835602587 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.898590511083597, total energy = -11.392573835602473 Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.89859054622356, total energy = -11.392573835602551 Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.8985905618406793, total energy = -11.392573835602573 Attempting to perform relaxation using initial lattice constant guess of a = 6.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.8985905560548417, total energy = -11.392573835602612 Attempting to perform relaxation using initial lattice constant guess of a = 7.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.8985905747860663, total energy = -11.392573835602589 Attempting to perform relaxation using initial lattice constant guess of a = 7.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.898590583686012, total energy = -11.392573835602569 Attempting to perform relaxation using initial lattice constant guess of a = 7.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 41 Function evaluations: 88 Results for this minimization: a = 2.898590562934979, total energy = -11.392573835602578 Attempting to perform relaxation using initial lattice constant guess of a = 7.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.8985905540408523, total energy = -11.392573835602592 Attempting to perform relaxation using initial lattice constant guess of a = 7.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 41 Function evaluations: 91 Results for this minimization: a = 2.898590508091729, total energy = -11.392573835602533 Attempting to perform relaxation using initial lattice constant guess of a = 7.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 2.898590574630367, total energy = -11.392573835602544 Attempting to perform relaxation using initial lattice constant guess of a = 7.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 42 Function evaluations: 88 Results for this minimization: a = 2.8985905360197517, total energy = -11.392573835602576 Attempting to perform relaxation using initial lattice constant guess of a = 7.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -11.392574 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.898590570222578, total energy = -11.392573835602555 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.89859056] Angstroms and c = 3.7867028532949227 = ([1.30639453] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.89859056] Angstroms and c = 4.023371781625856 = ([1.38804419] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.89859056] Angstroms and c = 4.2600407099567885 = ([1.46969385] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.89859056] Angstroms and c = 4.496709638287721 = ([1.5513435] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.89859056] Angstroms and c = 4.733378566618654 = ([1.63299316] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.89859056] Angstroms and c = 4.970047494949587 = ([1.71464282] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.89859056] Angstroms and c = 5.20671642328052 = ([1.79629248] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.89859056] Angstroms and c = 5.443385351611453 = ([1.87794214] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.89859056] Angstroms and c = 5.680054279942386 = ([1.95959179] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 7.875 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [2.89859056] Angstroms, c = [4.73337857] Angstroms, c/a = 1.632993 Total energy: -11.392573835602615 eV Cohesive energy: -2.848143458900654 eV/atom ============================================================================== ==============================================================================