Element = Lattice = Model = Element: B Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Computed model cutoff of 6.058110005967361 Angstroms Computed isolated atomic energy of 0.0 eV for species B ============================================================================== ============================================================================== 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: -98.826721 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 1.6533707512542626, total energy = -98.82672142958347 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: -98.826721 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 1.6533707560971378, total energy = -98.82672142958322 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: -98.826721 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 1.6533707650960423, total energy = -98.82672142958327 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: -98.826721 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 1.6533707570750276, total energy = -98.82672142958366 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: -98.826721 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 1.6533707550494003, total energy = -98.82672142958353 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: -98.826721 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 1.6533707534661513, total energy = -98.82672142958363 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: -98.826721 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 1.653370753116906, total energy = -98.82672142958363 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: -98.826721 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 1.6533707398921251, total energy = -98.82672142958312 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: -98.826721 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 1.6533707512542608, total energy = -98.8267214295833 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: -98.826721 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 1.653370754607021, total energy = -98.8267214295839 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: -98.826721 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 1.653370756097136, total energy = -98.8267214295832 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: -98.826721 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 1.653370771557093, total energy = -98.82672142958312 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: -98.826721 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 1.6533707636990584, total energy = -98.82672142958333 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: -98.826721 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 1.6533707503869652, total energy = -98.82672142958383 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: -98.826721 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 1.6533707572030822, total energy = -98.82672142958374 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: -98.826721 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 1.6533707692549777, total energy = -98.8267214295832 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: -98.826721 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 1.6533707541413571, total energy = -98.8267214295834 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: -98.826721 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 1.6533707618509652, total energy = -98.82672142958336 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: -98.826721 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 1.6533707586117066, total energy = -98.8267214295832 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: -98.826721 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 1.6533707493130332, total energy = -98.82672142958334 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: -98.826721 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 1.6533707531169046, total energy = -98.82672142958361 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: -98.826721 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 1.653370771725891, total energy = -98.82672142958346 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: -98.826721 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 1.6533707398921251, total energy = -98.82672142958312 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: -98.826721 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 1.6533707591472133, total energy = -98.82672142958351 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: -98.826721 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 1.653370751254259, total energy = -98.82672142958333 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: -98.826721 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 1.6533707495837027, total energy = -98.82672142958377 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: -98.826721 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 1.6533707530237691, total energy = -98.82672142958407 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: -98.826721 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 1.6533707561320625, total energy = -98.82672142958343 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: -98.826721 Iterations: 42 Function evaluations: 88 Results for this minimization: a = 1.6533707618073021, total energy = -98.82672142958342 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: -98.826721 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 1.6533707544745972, total energy = -98.82672142958329 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: -98.826721 Iterations: 41 Function evaluations: 86 Results for this minimization: a = 1.6533707715570949, total energy = -98.82672142958312 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: -98.826721 Iterations: 43 Function evaluations: 93 Results for this minimization: a = 1.653370760541288, total energy = -98.82672142958347 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 6.058110005967361 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 6.058110005967361 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 6.058110005967361 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 6.058110005967361 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 6.058110005967361 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 6.058110005967361 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 6.058110005967361 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 6.058110005967361 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 6.058110005967361 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.6125000000000078 Angstroms and c = -1.000208311636477 Angstroms; the model cutoff was estimated to be 6.058110005967361 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [1.65337075] Angstroms and c = 2.159954506959692 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -98.826722 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 1.6533597492769163, c = 2.699979031743763, total energy = -98.82672159982927 Attempting to perform relaxation using initial lattice constant guess of a = [1.65337075] Angstroms and c = 2.2949516636446727 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -98.826722 Iterations: 69 Function evaluations: 147 Results for this minimization: a = 1.6533597667992366, c = 2.699979049223082, total energy = -98.82672159982886 Attempting to perform relaxation using initial lattice constant guess of a = [1.65337075] Angstroms and c = 2.4299488203296535 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -98.826722 Iterations: 73 Function evaluations: 151 Results for this minimization: a = 1.6533597432799503, c = 2.6999790872973763, total energy = -98.82672159982866 Attempting to perform relaxation using initial lattice constant guess of a = [1.65337075] Angstroms and c = 2.5649459770146343 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -98.826722 Iterations: 66 Function evaluations: 142 Results for this minimization: a = 1.6533597625151182, c = 2.6999790665252448, total energy = -98.8267215998294 Attempting to perform relaxation using initial lattice constant guess of a = [1.65337075] Angstroms and c = 2.699943133699615 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -98.826722 Iterations: 64 Function evaluations: 136 Results for this minimization: a = 1.6533597638386905, c = 2.69997904228533, total energy = -98.826721599829 Attempting to perform relaxation using initial lattice constant guess of a = [1.65337075] Angstroms and c = 2.834940290384596 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -98.826722 Iterations: 76 Function evaluations: 154 Results for this minimization: a = 1.6533597486465843, c = 2.69997904042374, total energy = -98.826721599829 Attempting to perform relaxation using initial lattice constant guess of a = [1.65337075] Angstroms and c = 2.9699374470695767 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -98.826722 Iterations: 74 Function evaluations: 157 Results for this minimization: a = 1.6533597466385175, c = 2.6999790318983665, total energy = -98.82672159982897 Attempting to perform relaxation using initial lattice constant guess of a = [1.65337075] Angstroms and c = 3.1049346037545575 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -98.826722 Iterations: 70 Function evaluations: 151 Results for this minimization: a = 1.653359769325975, c = 2.699979075868657, total energy = -98.82672159982896 Attempting to perform relaxation using initial lattice constant guess of a = [1.65337075] Angstroms and c = 3.2399317604395383 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -98.826722 Iterations: 72 Function evaluations: 151 Results for this minimization: a = 1.65335976154075, c = 2.6999790177642167, total energy = -98.8267215998292 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 1.6533597625151182 Angstroms, c = 2.6999790665252448 Angstroms, c/a = 1.633026 Total energy: -98.8267215998294 eV Cohesive energy: -24.70668039995735 eV/atom ============================================================================== ==============================================================================