Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 Computed model cutoff of 5.586472431272277 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 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)) Optimization terminated successfully. Current function value: -17.718988 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.5036823749542236, total energy = -17.718988328771903 Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.718988 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.50368237693911, total energy = -17.718988328771875 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.718988 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5036823987960846, total energy = -17.718988328771918 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: -17.718988 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5036823749542245, total energy = -17.7189883287719 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: -17.718988 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.503682403825224, total energy = -17.71898832877187 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: -17.718988 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5036823842674494, total energy = -17.718988328771875 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: -17.718988 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5036823987960837, total energy = -17.718988328771918 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: -17.718988 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.503682385385037, total energy = -17.7189883287719 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: -17.718988 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.503682390064933, total energy = -17.718988328771907 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: -17.718988 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.5036823749542236, total energy = -17.718988328771896 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: -17.718988 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.5036823749542236, total energy = -17.71898832877189 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: -17.718988 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.5036824116483327, total energy = -17.71898832877188 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: -17.718988 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.503682374826167, total energy = -17.718988328771893 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: -17.718988 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.503682377282529, total energy = -17.718988328771882 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: -17.718988 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5036823853850363, total energy = -17.718988328771896 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: -17.718988 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5036823749542236, total energy = -17.718988328771886 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: -17.718988 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5036823749542227, total energy = -17.718988328771886 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: -17.718988 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5036823863454627, total energy = -17.718988328771854 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: -17.718988 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5036824202048593, total energy = -17.718988328771854 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: -17.718988 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.503682406991718, total energy = -17.71898832877192 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: -17.718988 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.503682389680762, total energy = -17.71898832877194 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: -17.718988 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5036824159265927, total energy = -17.718988328771854 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: -17.718988 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5036823749542227, total energy = -17.718988328771882 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: -17.718988 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5036823771952204, total energy = -17.7189883287719 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: -17.718988 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.503682375885543, total energy = -17.718988328771882 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: -17.718988 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.5036824199196417, total energy = -17.718988328771875 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: -17.718988 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.5036823898553804, total energy = -17.718988328771896 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: -17.718988 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.5036823771399193, total energy = -17.718988328771864 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: -17.718988 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.5036823758389817, total energy = -17.718988328771886 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: -17.718988 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.503682394268977, total energy = -17.7189883287719 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: -17.718988 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.503682375885546, total energy = -17.71898832877189 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: -17.718988 Iterations: 40 Function evaluations: 87 Results for this minimization: a = 2.503682371386088, total energy = -17.718988328771857 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: -17.718988 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.503682411648331, total energy = -17.71898832877188 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: -17.718988 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.5036823770380594, total energy = -17.718988328771886 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: -17.718988 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.50368237495422, total energy = -17.718988328771893 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: -17.718988 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.5036823919508606, total energy = -17.718988328771886 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.50368239] Angstroms and c = 3.2707969774452814 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 74 Function evaluations: 156 Results for this minimization: a = 2.4879490831774076, c = 4.136577523541581, total energy = -17.72737272353586 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368239] Angstroms and c = 3.4752217885356114 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 68 Function evaluations: 148 Results for this minimization: a = 2.4879490491382152, c = 4.136577675698668, total energy = -17.727372723535886 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368239] Angstroms and c = 3.6796465996259413 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.4879490904348467, c = 4.1365775148370325, total energy = -17.727372723535865 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368239] Angstroms and c = 3.8840714107162713 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 66 Function evaluations: 144 Results for this minimization: a = 2.487949086150858, c = 4.136577620251376, total energy = -17.72737272353587 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368239] Angstroms and c = 4.088496221806601 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 63 Function evaluations: 139 Results for this minimization: a = 2.4879490793160777, c = 4.136577645592557, total energy = -17.727372723535893 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368239] Angstroms and c = 4.292921032896931 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 64 Function evaluations: 138 Results for this minimization: a = 2.487949056809948, c = 4.136577559486324, total energy = -17.727372723535865 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368239] Angstroms and c = 4.497345843987262 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.4879490880283726, c = 4.136577614265555, total energy = -17.72737272353591 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368239] Angstroms and c = 4.701770655077591 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 69 Function evaluations: 145 Results for this minimization: a = 2.487949078809061, c = 4.136577633684123, total energy = -17.72737272353589 Attempting to perform relaxation using initial lattice constant guess of a = [2.50368239] Angstroms and c = 4.906195466167921 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.727373 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 2.4879490917027844, c = 4.136577678675334, total energy = -17.727372723535844 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.4879490880283726 Angstroms, c = 4.136577614265555 Angstroms, c/a = 1.662646 Total energy: -17.72737272353591 eV Cohesive energy: -4.431843180883978 eV/atom ============================================================================== ==============================================================================