Element = Lattice = Model = Element: Zr Lattice: hcp Model: EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 Computed model cutoff of 7.599287797659644 Angstroms Computed isolated atomic energy of 0.0 eV for species Zr ============================================================================== ============================================================================== 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)) 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 "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.0 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 = 2.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.125 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 = 2.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -25.875525 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.2110740065574657, total energy = -25.8755246651771 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: -25.875525 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.211073967302217, total energy = -25.875524665177032 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: -25.875525 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.211073949933052, total energy = -25.875524665176982 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: -25.875525 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.2110739527910495, total energy = -25.875524665177117 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: -25.875525 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 3.211073973553722, total energy = -25.875524665177057 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: -25.875525 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 3.2110739707946783, total energy = -25.875524665177025 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: -25.875525 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.2110740065574657, total energy = -25.875524665177107 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: -25.875525 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 3.211073954589665, total energy = -25.87552466517714 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: -25.875525 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 3.2110740242525937, total energy = -25.875524665176986 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: -25.875525 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 3.211073957942426, total energy = -25.875524665177036 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: -25.875525 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 3.211073952913284, total energy = -25.875524665177014 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: -25.875525 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 3.2110739862371696, total energy = -25.87552466517705 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: -25.875525 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 3.2110740272328258, total energy = -25.875524665176997 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: -25.875525 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 3.21107396269217, total energy = -25.87552466517708 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: -25.875525 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.211073972284794, total energy = -25.875524665177025 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: -25.875525 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.211073937729817, total energy = -25.875524665177014 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: -25.875525 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 3.2110740078613147, total energy = -25.875524665177043 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 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 = 4.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -25.875525 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.211074006557462, total energy = -25.87552466517712 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: -25.875525 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 3.21107398183085, total energy = -25.87552466517714 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: -25.875525 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.211073969182327, total energy = -25.875524665176968 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: -25.875525 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.211073925881644, total energy = -25.875524665177053 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: -25.875525 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.211073949933052, total energy = -25.875524665176986 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -25.875525 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.211074015474874, total energy = -25.875524665176982 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: -25.875525 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.211073952791047, total energy = -25.875524665177124 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: -25.875525 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.211073988548016, total energy = -25.875524665177046 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: -0.414431 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 6.024374909698965, total energy = -0.414431093544736 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: -0.414431 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 6.024374904111028, total energy = -0.414431093544736 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: -0.414431 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 6.0243749123066666, total energy = -0.414431093544736 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: -0.414431 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 6.024374915659427, total energy = -0.414431093544736 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: -0.414431 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 6.024374914169311, total energy = -0.414431093544736 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: -0.414431 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 6.024374905601144, total energy = -0.414431093544736 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: -0.414431 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 6.024374905973673, total energy = -0.414431093544736 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: -0.414431 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 6.024374916404484, total energy = -0.414431093544736 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 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 = 6.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.625 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 = 6.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.75 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 = 6.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -0.414431 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 6.024374909698963, total energy = -0.414431093544736 Attempting to perform relaxation using initial lattice constant guess of a = 7.0 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 = 7.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: 0.000000 Iterations: 34 Function evaluations: 99 Results for this minimization: a = 7.8375, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 7.612500000000001, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 7.74375, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 97 Results for this minimization: a = 7.875, total energy = 0.0 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: 0.000000 Iterations: 33 Function evaluations: 98 Results for this minimization: a = 7.625, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [3.21107395] Angstroms and c = 4.194929448045654 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -25.877064 Iterations: 76 Function evaluations: 164 Results for this minimization: a = 3.220298425803552, c = 5.21520695125489, total energy = -25.87706357932121 Attempting to perform relaxation using initial lattice constant guess of a = [3.21107395] Angstroms and c = 4.4571125385485075 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -25.877064 Iterations: 70 Function evaluations: 153 Results for this minimization: a = 3.220298390483258, c = 5.21520714079722, total energy = -25.877063579321216 Attempting to perform relaxation using initial lattice constant guess of a = [3.21107395] Angstroms and c = 4.719295629051361 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -25.877064 Iterations: 78 Function evaluations: 160 Results for this minimization: a = 3.2202984525888922, c = 5.215207033673568, total energy = -25.87706357932127 Attempting to perform relaxation using initial lattice constant guess of a = [3.21107395] Angstroms and c = 4.9814787195542145 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -25.877064 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 3.220298464725113, c = 5.215206951694391, total energy = -25.87706357932124 Attempting to perform relaxation using initial lattice constant guess of a = [3.21107395] Angstroms and c = 5.243661810057068 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -25.877064 Iterations: 73 Function evaluations: 150 Results for this minimization: a = 3.220298443159537, c = 5.215206947916856, total energy = -25.87706357932123 Attempting to perform relaxation using initial lattice constant guess of a = [3.21107395] Angstroms and c = 5.5058449005599215 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -25.877064 Iterations: 75 Function evaluations: 158 Results for this minimization: a = 3.2202984416271176, c = 5.215206868681182, total energy = -25.87706357932121 Attempting to perform relaxation using initial lattice constant guess of a = [3.21107395] Angstroms and c = 5.768027991062775 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -25.877064 Iterations: 69 Function evaluations: 150 Results for this minimization: a = 3.2202985062055762, c = 5.2152067556010095, total energy = -25.877063579321185 Attempting to perform relaxation using initial lattice constant guess of a = [3.21107395] Angstroms and c = 6.0302110815656285 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -25.877064 Iterations: 75 Function evaluations: 156 Results for this minimization: a = 3.220298458070169, c = 5.215207026349262, total energy = -25.877063579321245 Attempting to perform relaxation using initial lattice constant guess of a = [3.21107395] Angstroms and c = 6.292394172068482 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -25.877064 Iterations: 74 Function evaluations: 155 Results for this minimization: a = 3.220298405323915, c = 5.215206959153854, total energy = -25.87706357932129 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 3.220298405323915 Angstroms, c = 5.215206959153854 Angstroms, c/a = 1.619479 Total energy: -25.87706357932129 eV Cohesive energy: -6.469265894830323 eV/atom ============================================================================== ==============================================================================