Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 Computed model cutoff of 5.302763852179065 Angstroms Computed isolated atomic energy of 0.0 eV for species Fe ============================================================================== ============================================================================== 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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: -16.017760 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.584979899227619, total energy = -16.01775960909765 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: -16.017760 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.584979851543905, total energy = -16.01775960909765 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: -16.017760 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.58497989778407, total energy = -16.017759609097627 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: -16.017760 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5849798231269236, total energy = -16.0177596090977 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: -16.017760 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.584979871939867, total energy = -16.017759609097656 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: -16.017760 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5849798782728612, total energy = -16.01775960909767 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: -16.017760 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5849798564100643, total energy = -16.01775960909763 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: -16.017760 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.584979897737503, total energy = -16.017759609097627 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: -16.017760 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.584979870542883, total energy = -16.01775960909769 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: -16.017760 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.5849798377603284, total energy = -16.017759609097677 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: -16.017760 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5849798176204786, total energy = -16.017759609097652 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: -16.017760 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5849798254668697, total energy = -16.017759609097652 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: -16.017760 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.584979823231696, total energy = -16.017759609097695 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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: -16.017760 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5849798782728612, total energy = -16.017759609097656 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: -16.017760 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5849798945710036, total energy = -16.017759609097673 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: -16.017760 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.584979851543902, total energy = -16.017759609097652 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: -16.017760 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.584979918226601, total energy = -16.017759609097645 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: -16.017760 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5849798977840663, total energy = -16.01775960909761 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: -16.017760 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5849798421695596, total energy = -16.017759609097684 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. 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 "kim_model.compute" failed. Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.58497982] Angstroms and c = 3.377003499760466 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 71 Function evaluations: 155 Results for this minimization: a = 2.6206364717833353, c = 4.145280363971629, total energy = -16.019708118144703 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497982] Angstroms and c = 3.588066218495495 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 67 Function evaluations: 148 Results for this minimization: a = 2.620636550425275, c = 4.145280332880729, total energy = -16.019708118144727 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497982] Angstroms and c = 3.799128937230524 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 2.620636708866416, c = 4.145280017315768, total energy = -16.019708118144624 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497982] Angstroms and c = 4.010191655965553 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 65 Function evaluations: 150 Results for this minimization: a = 2.620636381295638, c = 4.145280584760059, total energy = -16.019708118144692 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497982] Angstroms and c = 4.221254374700582 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 68 Function evaluations: 143 Results for this minimization: a = 2.620636621765683, c = 4.1452802240740105, total energy = -16.019708118144685 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497982] Angstroms and c = 4.432317093435611 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 65 Function evaluations: 143 Results for this minimization: a = 2.6206364003673004, c = 4.1452804672628565, total energy = -16.01970811814468 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497982] Angstroms and c = 4.6433798121706396 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 70 Function evaluations: 150 Results for this minimization: a = 2.620636536320698, c = 4.145280358543442, total energy = -16.019708118144695 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497982] Angstroms and c = 4.8544425309056685 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 2.620636405303765, c = 4.145280576225469, total energy = -16.019708118144695 Attempting to perform relaxation using initial lattice constant guess of a = [2.58497982] Angstroms and c = 5.065505249640697 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -16.019708 Iterations: 68 Function evaluations: 151 Results for this minimization: a = 2.6206365717980464, c = 4.1452801582561065, total energy = -16.019708118144706 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.620636550425275 Angstroms, c = 4.145280332880729 Angstroms, c/a = 1.581784 Total energy: -16.019708118144727 eV Cohesive energy: -4.004927029536182 eV/atom ============================================================================== ==============================================================================