Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000 Computed model cutoff of 5.168435509577411 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)) Optimization terminated successfully. Current function value: -17.708238 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4908684758935142, total energy = -17.708237941868855 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: -17.708238 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.4908684839960205, total energy = -17.708237941868862 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: -17.708238 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.4908684879541396, total energy = -17.70823794186883 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: -17.708238 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.490868474880699, total energy = -17.708237941868866 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: -17.708238 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.4908684760332127, total energy = -17.708237941868827 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: -17.708238 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.4908684750786065, total energy = -17.708237941868816 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: -17.708238 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.4908684707246724, total energy = -17.708237941868827 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: -17.708238 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.490868503530509, total energy = -17.70823794186884 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: -17.708238 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.4908684734255075, total energy = -17.70823794186882 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: -17.708238 Iterations: 34 Function evaluations: 76 Results for this minimization: a = 2.4908684592694037, total energy = -17.708237941868816 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: -17.708238 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.490868502110242, total energy = -17.708237941868834 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: -17.708238 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.490868444740771, total energy = -17.708237941868795 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: -17.708238 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.490868477150796, total energy = -17.708237941868823 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: -17.708238 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.490868477616459, total energy = -17.708237941868866 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: -17.708238 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 2.490868493227753, total energy = -17.70823794186886 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: -17.708238 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.4908684447407716, total energy = -17.7082379418688 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: -17.708238 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.4908684879541387, total energy = -17.708237941868823 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: -17.708238 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.4908684767782665, total energy = -17.70823794186883 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: -17.708238 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4908684575930238, total energy = -17.708237941868816 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: -17.708238 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.49086846997961, total energy = -17.70823794186883 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: -17.708238 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.4908684730529775, total energy = -17.70823794186883 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: -17.708238 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.490868444644731, total energy = -17.7082379418688 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: -17.708238 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.4908684708236226, total energy = -17.708237941868823 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: Attempted to evaluate energy at a = -0.4375 Angstroms and c = -0.7144345083117603 Angstroms; the model cutoff was estimated to be 5.168435509577411 Angstroms. This may mean that the model does not possess close-range repulsive forces to prevent system collapse. In order to prevent possible neighbor list overflow, both a and c must be greater than 0.1 times the model cutoff... 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: -17.708238 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.4908684615045735, total energy = -17.708237941868816 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: -17.708238 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.4908684767200593, total energy = -17.708237941868838 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: -17.708238 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.490868503530511, total energy = -17.70823794186883 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: -17.708238 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.4908684894442525, total energy = -17.70823794186885 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: -17.708238 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.490868477616459, total energy = -17.70823794186886 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: -17.708238 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.4908684786641917, total energy = -17.708237941868852 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: -17.708238 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.4908684592694024, total energy = -17.708237941868806 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.49086847] Angstroms and c = 3.2540569492492004 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.711473 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 2.4818885400749613, c = 4.104809076446791, total energy = -17.711473085096767 Attempting to perform relaxation using initial lattice constant guess of a = [2.49086847] Angstroms and c = 3.4574355085772757 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.711473 Iterations: 65 Function evaluations: 147 Results for this minimization: a = 2.48188852598534, c = 4.104808996710322, total energy = -17.711473085096756 Attempting to perform relaxation using initial lattice constant guess of a = [2.49086847] Angstroms and c = 3.660814067905351 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.711473 Iterations: 69 Function evaluations: 150 Results for this minimization: a = 2.4818885038605587, c = 4.10480906185459, total energy = -17.711473085096756 Attempting to perform relaxation using initial lattice constant guess of a = [2.49086847] Angstroms and c = 3.864192627233426 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.711473 Iterations: 70 Function evaluations: 146 Results for this minimization: a = 2.4818885524980834, c = 4.104809013265747, total energy = -17.711473085096753 Attempting to perform relaxation using initial lattice constant guess of a = [2.49086847] Angstroms and c = 4.067571186561501 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.711473 Iterations: 64 Function evaluations: 143 Results for this minimization: a = 2.4818885275570524, c = 4.104809015569453, total energy = -17.711473085096767 Attempting to perform relaxation using initial lattice constant guess of a = [2.49086847] Angstroms and c = 4.270949745889577 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.711473 Iterations: 64 Function evaluations: 137 Results for this minimization: a = 2.481888525146239, c = 4.104809025739421, total energy = -17.71147308509677 Attempting to perform relaxation using initial lattice constant guess of a = [2.49086847] Angstroms and c = 4.474328305217652 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.711473 Iterations: 68 Function evaluations: 145 Results for this minimization: a = 2.481888517112087, c = 4.104809030642025, total energy = -17.71147308509677 Attempting to perform relaxation using initial lattice constant guess of a = [2.49086847] Angstroms and c = 4.677706864545727 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.711473 Iterations: 65 Function evaluations: 144 Results for this minimization: a = 2.4818885310266174, c = 4.104808977773466, total energy = -17.71147308509676 Attempting to perform relaxation using initial lattice constant guess of a = [2.49086847] Angstroms and c = 4.881085423873802 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.711473 Iterations: 80 Function evaluations: 163 Results for this minimization: a = 2.4818885145135186, c = 4.104808950494421, total energy = -17.711473085096756 Attempting to perform relaxation using initial lattice constant guess of a = [2.49086847] Angstroms and c = 5.084463983201878 = ([2.04124145] * a) Angstroms Optimization terminated successfully. Current function value: -17.711473 Iterations: 76 Function evaluations: 163 Results for this minimization: a = 2.4818885345880437, c = 4.104809063306893, total energy = -17.711473085096774 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.4818885345880437 Angstroms, c = 4.104809063306893 Angstroms, c/a = 1.653905 Total energy: -17.711473085096774 eV Cohesive energy: -4.4278682712741935 eV/atom ============================================================================== ==============================================================================