Element = Lattice = Model = Element: Co Lattice: hcp Model: Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_000 Computed model cutoff of 6.301059964485503 Angstroms Computed isolated atomic energy of -0.01713608898 eV for species Co ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -1375.946663 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 1.4830338016152393, total energy = -1375.9466634130947 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -1375.946663 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 1.4830338032450527, total energy = -1375.9466634131056 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: -1375.946663 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 1.483033800497651, total energy = -1375.9466634131052 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: -1375.946663 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 1.483033799286932, total energy = -1375.9466634131006 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: -1375.946663 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 1.4830337997525926, total energy = -1375.9466634131027 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: -1375.946663 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 1.4830337989900728, total energy = -1375.9466634130915 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: -1375.946663 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 1.4830337991006668, total energy = -1375.9466634131109 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: -1375.946663 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 1.4830338000319898, total energy = -1375.946663413095 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: -17.484128 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5068759918212913, total energy = -17.4841278032697 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: -17.484128 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5068760063499207, total energy = -17.484127803269697 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: -17.484128 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.5068759896792483, total energy = -17.484127803269697 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: -17.484128 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.506875990936533, total energy = -17.48412780326972 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: -17.484128 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5068759843707085, total energy = -17.484127803269704 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: -17.484128 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.506875990919071, total energy = -17.4841278032697 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: -17.484128 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.506876019155606, total energy = -17.48412780326968 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: -17.484128 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.5068759947083876, total energy = -17.484127803269704 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: -17.484128 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.5068759979214517, total energy = -17.484127803269725 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: -17.484128 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.5068759836722165, total energy = -17.484127803269708 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: -17.484128 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.506876010145061, total energy = -17.484127803269686 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: -1375.946663 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 1.4830338017782174, total energy = -1375.9466634131034 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: -1375.946663 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 1.4830337991006664, total energy = -1375.946663413111 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: -1375.946663 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 1.4830337997525889, total energy = -1375.9466634131024 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: -17.484128 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5068759843707085, total energy = -17.484127803269704 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: -17.484128 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.506875993119316, total energy = -17.48412780326971 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: -17.484128 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.506875997595489, total energy = -17.484127803269704 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: -17.484128 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.506875983811917, total energy = -17.484127803269697 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: -17.484128 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.506875969143581, total energy = -17.484127803269665 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: -17.484128 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5068759894929826, total energy = -17.484127803269708 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: -17.484128 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5068759921938137, total energy = -17.484127803269704 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: -17.484128 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.5068759741334343, total energy = -17.48412780326969 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: -17.484128 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.5068759904941564, total energy = -17.484127803269715 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: Attempted to evaluate energy at a = -0.4875000000000078 Angstroms and c = -0.7960841664045456 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 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: Attempted to evaluate energy at a = -0.5 Angstroms and c = -0.816496580927726 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 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: Attempted to evaluate energy at a = -0.5125000000000117 Angstroms and c = -0.8369089954509383 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 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: Attempted to evaluate energy at a = -0.5250000000000039 Angstroms and c = -0.8573214099741188 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 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: Attempted to evaluate energy at a = -0.5374999999999961 Angstroms and c = -0.8777338244972991 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 5.5 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 = 5.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.5500000000000078 Angstroms and c = -0.8981462390205114 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 5.625 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 = 5.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.5625 Angstroms and c = -0.9185586535436918 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 5.75 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 = 5.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.5750000000000117 Angstroms and c = -0.9389710680669041 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 5.875 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 = 5.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.5875000000000039 Angstroms and c = -0.9593834825900844 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 6.0 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 = 6.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.6000000000000156 Angstroms and c = -0.9797958971132967 Angstroms; the model cutoff was estimated to be 6.301059964485503 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 = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.484128 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.506875993730496, total energy = -17.4841278032697 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: -17.484128 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.5068759825080633, total energy = -17.484127803269697 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: -17.484128 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 2.506876004840885, total energy = -17.484127803269708 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 1.9374272421855205 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -1375.949980 Iterations: 80 Function evaluations: 166 Results for this minimization: a = 1.4840030385920437, c = 2.418639817486099, total energy = -1375.9499800462286 Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.0585164448221156 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -1375.949980 Iterations: 96 Function evaluations: 189 Results for this minimization: a = 1.484003040165788, c = 2.4186398028713, total energy = -1375.9499800462233 Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.1796056474587107 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -1375.949980 Iterations: 74 Function evaluations: 156 Results for this minimization: a = 1.4840030452000192, c = 2.418639802334538, total energy = -1375.9499800462304 Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.3006948500953057 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -1375.949980 Iterations: 74 Function evaluations: 156 Results for this minimization: a = 1.484003044921895, c = 2.4186398033812067, total energy = -1375.9499800462243 Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.421784052731901 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -1375.949980 Iterations: 70 Function evaluations: 145 Results for this minimization: a = 1.4840030269911415, c = 2.4186398711536086, total energy = -1375.9499800462258 Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.542873255368496 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -1375.949980 Iterations: 76 Function evaluations: 163 Results for this minimization: a = 1.4840030396912032, c = 2.4186398288007824, total energy = -1375.9499800462277 Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.663962458005091 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -1375.949980 Iterations: 86 Function evaluations: 172 Results for this minimization: a = 1.4840030340601862, c = 2.4186398179311777, total energy = -1375.9499800462288 Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.785051660641686 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -1375.949980 Iterations: 83 Function evaluations: 179 Results for this minimization: a = 1.4840030530568136, c = 2.4186397635799786, total energy = -1375.9499800462177 Attempting to perform relaxation using initial lattice constant guess of a = [1.4830338] Angstroms and c = 2.906140863278281 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -1375.949980 Iterations: 81 Function evaluations: 170 Results for this minimization: a = 1.4840030335520744, c = 2.418639835623547, total energy = -1375.9499800462338 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 1.4840030335520744 Angstroms, c = 2.418639835623547 Angstroms, c/a = 1.629808 Total energy: -1375.9499800462338 eV Cohesive energy: -343.98749501155845 eV/atom ============================================================================== ==============================================================================