Element = Lattice = Model = Element: O Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Computed model cutoff of 4.7039499960840025 Angstroms Computed isolated atomic energy of 0.0 eV for species O ============================================================================== ============================================================================== 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: -170.753986 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 1.283795952796937, total energy = -170.7539855970733 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: -170.753986 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 1.283795946836472, total energy = -170.75398559707324 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: -170.753986 Iterations: 31 Function evaluations: 69 Results for this minimization: a = 1.283795952796936, total energy = -170.75398559707315 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: -170.753986 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 1.2837959580123424, total energy = -170.75398559707253 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: -170.753986 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 1.283795955777168, total energy = -170.7539855970732 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: -170.753986 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 1.2837959423195566, total energy = -170.75398559707307 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: -170.753986 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 1.2837959469179618, total energy = -170.75398559707313 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: -170.753986 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 1.2837959448806942, total energy = -170.7539855970728 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: -170.753986 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 1.2837959557771679, total energy = -170.75398559707327 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: -170.753986 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 1.283795957814435, total energy = -170.75398559707241 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: -170.753986 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 1.2837959468364697, total energy = -170.75398559707315 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: -170.753986 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 1.2837959395721563, total energy = -170.75398559707304 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: -170.753986 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 1.283795952796936, total energy = -170.7539855970731 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: -170.753986 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 1.2837959470809432, total energy = -170.75398559707335 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: -170.753986 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 1.2837959499447589, total energy = -170.75398559707284 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: -170.753986 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 1.283795946853931, total energy = -170.7539855970732 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: -170.753986 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 1.2837959557771645, total energy = -170.7539855970731 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: -170.753986 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 1.2837959540775046, total energy = -170.75398559707276 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: -170.753986 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 1.2837959462543918, total energy = -170.75398559707395 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: -170.753986 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 1.2837959390832088, total energy = -170.75398559707315 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: -170.753986 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 1.2837959468364706, total energy = -170.75398559707324 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: -170.753986 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 1.2837959506083234, total energy = -170.75398559707307 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: -170.753986 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 1.2837959539610893, total energy = -170.753985597073 Attempting to perform relaxation using initial lattice constant guess of a = 3.875 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 = 3.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.3875000000000117 Angstroms and c = -0.6327848502190068 Angstroms; the model cutoff was estimated to be 4.7039499960840025 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 = 4.0 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 = 4.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.4000000000000039 Angstroms and c = -0.6531972647421872 Angstroms; the model cutoff was estimated to be 4.7039499960840025 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 = 4.125 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 = 4.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.4124999999999961 Angstroms and c = -0.6736096792653676 Angstroms; the model cutoff was estimated to be 4.7039499960840025 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 = 4.25 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 = 4.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.4250000000000078 Angstroms and c = -0.6940220937885799 Angstroms; the model cutoff was estimated to be 4.7039499960840025 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 = 4.375 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 4.7039499960840025 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.4500000000000117 Angstroms and c = -0.7348469228349725 Angstroms; the model cutoff was estimated to be 4.7039499960840025 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 = 4.625 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 = 4.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.4625000000000039 Angstroms and c = -0.755259337358153 Angstroms; the model cutoff was estimated to be 4.7039499960840025 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 = 4.75 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 = 4.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.4749999999999961 Angstroms and c = -0.7756717518813333 Angstroms; the model cutoff was estimated to be 4.7039499960840025 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 = [1.28379595] Angstroms and c = 1.677144001160937 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -170.753986 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 1.2837873950884067, c = 2.0964578864450534, total energy = -170.75398589122523 Attempting to perform relaxation using initial lattice constant guess of a = [1.28379595] Angstroms and c = 1.7819655012334956 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -170.753986 Iterations: 68 Function evaluations: 145 Results for this minimization: a = 1.28378738635119, c = 2.0964578732921453, total energy = -170.7539858912244 Attempting to perform relaxation using initial lattice constant guess of a = [1.28379595] Angstroms and c = 1.8867870013060541 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -170.753986 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 1.283787402160748, c = 2.096457886815288, total energy = -170.75398589122534 Attempting to perform relaxation using initial lattice constant guess of a = [1.28379595] Angstroms and c = 1.9916085013786127 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -170.753986 Iterations: 65 Function evaluations: 142 Results for this minimization: a = 1.2837874075678108, c = 2.0964578948299626, total energy = -170.75398589122543 Attempting to perform relaxation using initial lattice constant guess of a = [1.28379595] Angstroms and c = 2.0964300014511714 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -170.753986 Iterations: 67 Function evaluations: 142 Results for this minimization: a = 1.2837874034022445, c = 2.0964578541031935, total energy = -170.75398589122483 Attempting to perform relaxation using initial lattice constant guess of a = [1.28379595] Angstroms and c = 2.2012515015237297 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -170.753986 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 1.2837873994018794, c = 2.0964578651603296, total energy = -170.7539858912252 Attempting to perform relaxation using initial lattice constant guess of a = [1.28379595] Angstroms and c = 2.306073001596288 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -170.753986 Iterations: 69 Function evaluations: 150 Results for this minimization: a = 1.2837874003589627, c = 2.0964578827784788, total energy = -170.75398589122508 Attempting to perform relaxation using initial lattice constant guess of a = [1.28379595] Angstroms and c = 2.410894501668847 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -170.753986 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 1.2837874147211368, c = 2.0964578866130754, total energy = -170.75398589122491 Attempting to perform relaxation using initial lattice constant guess of a = [1.28379595] Angstroms and c = 2.5157160017414055 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -170.753986 Iterations: 74 Function evaluations: 155 Results for this minimization: a = 1.2837873967224596, c = 2.096457908965882, total energy = -170.7539858912255 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 1.2837873967224596 Angstroms, c = 2.096457908965882 Angstroms, c/a = 1.633026 Total energy: -170.7539858912255 eV Cohesive energy: -42.68849647280638 eV/atom ============================================================================== ==============================================================================