Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005 Computed model cutoff of 5.9994399195537405 Angstroms Computed isolated atomic energy of 0.0 eV for species Ni ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -17.410200 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.4946350663900394, total energy = -17.41020009465999 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: -17.410200 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.494634971674531, total energy = -17.410200094659768 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: -17.410200 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4946350425016135, total energy = -17.410200094659995 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: -17.410200 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.4946350097656262, total energy = -17.410200094659935 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: -17.410200 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.4946349948644646, total energy = -17.410200094659835 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: -17.410200 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.4946351010352372, total energy = -17.410200094659896 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: -17.410200 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.494635076727719, total energy = -17.410200094659984 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: -17.410200 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.4946350306272507, total energy = -17.410200094659917 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: -17.410200 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.4946350701356996, total energy = -17.41020009466011 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: -17.410200 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.4946350616635753, total energy = -17.41020009466005 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: -17.410200 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.494635104970074, total energy = -17.41020009466006 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: -17.410200 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4946350261569004, total energy = -17.410200094659942 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: -17.410200 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.494635097827995, total energy = -17.410200094659924 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: -17.410200 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.4946350663900376, total energy = -17.410200094659942 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: -17.410200 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.49463503062725, total energy = -17.4102000946599 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: -17.410200 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.4946350544691076, total energy = -17.41020009465991 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: -17.410200 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4946350403130033, total energy = -17.410200094659984 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: -17.410200 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4946350425016135, total energy = -17.41020009466 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: -17.410200 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4946350466576366, total energy = -17.410200094659913 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: -17.410200 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.494635015912353, total energy = -17.410200094659913 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: -17.410200 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.4946350618236477, total energy = -17.410200094659984 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: -17.410200 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.4946349948644606, total energy = -17.410200094659864 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: -17.410200 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4946350526151946, total energy = -17.41020009466002 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)) Optimization terminated successfully. Current function value: -17.410200 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.494635104667393, total energy = -17.410200094659828 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: -17.410200 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.4946351046441144, total energy = -17.41020009465998 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: -17.410200 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4946350785670766, total energy = -17.410200094660055 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: -17.410200 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.4946350316749886, total energy = -17.41020009465993 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: -17.410200 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.4946350980084326, total energy = -17.410200094659984 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: -17.410200 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.4946350209414936, total energy = -17.410200094659903 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 6.300000000000001, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.49463507] Angstroms and c = 3.258977608685115 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.413490 Iterations: 69 Function evaluations: 153 Results for this minimization: a = 2.485886372315421, c = 4.120416064476814, total energy = -17.41348956061412 Attempting to perform relaxation using initial lattice constant guess of a = [2.49463507] Angstroms and c = 3.4626637092279346 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.413490 Iterations: 65 Function evaluations: 140 Results for this minimization: a = 2.4858864007357955, c = 4.120416092206451, total energy = -17.413489560614057 Attempting to perform relaxation using initial lattice constant guess of a = [2.49463507] Angstroms and c = 3.6663498097707543 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.413490 Iterations: 63 Function evaluations: 140 Results for this minimization: a = 2.4858863473640382, c = 4.120416295158702, total energy = -17.413489560614057 Attempting to perform relaxation using initial lattice constant guess of a = [2.49463507] Angstroms and c = 3.870035910313574 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.413490 Iterations: 66 Function evaluations: 139 Results for this minimization: a = 2.485886401607111, c = 4.1204161106030615, total energy = -17.413489560614007 Attempting to perform relaxation using initial lattice constant guess of a = [2.49463507] Angstroms and c = 4.073722010856393 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.413490 Iterations: 63 Function evaluations: 139 Results for this minimization: a = 2.4858863928607238, c = 4.120416074407405, total energy = -17.413489560614007 Attempting to perform relaxation using initial lattice constant guess of a = [2.49463507] Angstroms and c = 4.277408111399213 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.413490 Iterations: 68 Function evaluations: 148 Results for this minimization: a = 2.485886406428767, c = 4.120416073894393, total energy = -17.413489560614003 Attempting to perform relaxation using initial lattice constant guess of a = [2.49463507] Angstroms and c = 4.4810942119420325 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.413490 Iterations: 69 Function evaluations: 146 Results for this minimization: a = 2.485886350640271, c = 4.1204161742111545, total energy = -17.413489560614092 Attempting to perform relaxation using initial lattice constant guess of a = [2.49463507] Angstroms and c = 4.684780312484852 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.413490 Iterations: 75 Function evaluations: 158 Results for this minimization: a = 2.4858863693748896, c = 4.120416011864246, total energy = -17.41348956061403 Attempting to perform relaxation using initial lattice constant guess of a = [2.49463507] Angstroms and c = 4.888466413027672 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.413490 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.4858863390954973, c = 4.120416279544135, total energy = -17.413489560614032 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.485886372315421 Angstroms, c = 4.120416064476814 Angstroms, c/a = 1.657524 Total energy: -17.41348956061412 eV Cohesive energy: -4.35337239015353 eV/atom ============================================================================== ==============================================================================