Element = Lattice = Model = Element: C Lattice: hcp Model: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 Computed model cutoff of 9.99095947265625 Angstroms Computed isolated atomic energy of -0.10289144871171266 eV for species C ============================================================================== ============================================================================== 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: ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newtoff_ghost.c 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: ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newtoff_ghost.c 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: ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_half_bin_newtoff_ghost.c Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Results for this minimization: a = 2.217880085762596, total energy = -4.033776171384372 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 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 = 1.5 Angstroms Exception message: ERROR on proc 0: step 0: bondchk failed: i=0 end(i)=38 str(i+1)=25 (src/REAXFF/reaxff_forces.cpp:9 Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Results for this minimization: a = 2.2178800857628858, total energy = -4.033776171379724 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: -4.033776 Iterations: 65 Function evaluations: 143 Results for this minimization: a = 2.217880085867681, total energy = -4.033776169722698 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: -4.033776 Iterations: 61 Function evaluations: 133 Results for this minimization: a = 2.217880085780031, total energy = -4.033776172964844 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: -1.275656 Iterations: 38 Function evaluations: 85 Results for this minimization: a = 2.0033580765069927, total energy = -1.2756559400389413 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: -4.033776 Iterations: 56 Function evaluations: 123 Results for this minimization: a = 2.2178800859139183, total energy = -4.033776168991546 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: -4.033776 Iterations: 51 Function evaluations: 105 Results for this minimization: a = 2.2178800857538583, total energy = -4.033776169666388 Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3)) Results for this minimization: a = 2.2178800857864154, total energy = -4.033776172863926 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: -4.033776 Iterations: 50 Function evaluations: 103 Results for this minimization: a = 2.2178800858200702, total energy = -4.0337761686194735 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: -0.154363 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 3.672096906602384, total energy = -0.15436277255310715 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: -0.154363 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 3.6720969273999846, total energy = -0.15436277255310726 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: -0.154363 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 3.6720968796464146, total energy = -0.15436277255310493 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: -0.154363 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 3.6720969211310157, total energy = -0.15436277255310615 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: -0.154363 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 3.6720969338784926, total energy = -0.15436277255310615 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: -0.154363 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.672096960246563, total energy = -0.15436277255310615 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: -0.154363 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 3.6720968800946143, total energy = -0.1543627725531056 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: -0.154363 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 3.6720969274640085, total energy = -0.15436277255310615 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: -0.154363 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 3.6720969581976544, total energy = -0.1543627725531056 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: -0.154363 Iterations: 32 Function evaluations: 66 Results for this minimization: a = 3.672096960246563, total energy = -0.15436277255310582 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: -0.154363 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 3.6720968595676817, total energy = -0.15436277255310438 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: -0.154363 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 3.6720969203859566, total energy = -0.15436277255310638 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: -0.154363 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 3.672096960246563, total energy = -0.15436277255310604 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: -0.154363 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 3.6720969203859557, total energy = -0.15436277255310638 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: -0.154363 Iterations: 37 Function evaluations: 76 Results for this minimization: a = 3.6720969187445007, total energy = -0.1543627725531056 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: -0.154363 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.6720969342626613, total energy = -0.1543627725531066 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: -0.154363 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.6720969603047693, total energy = -0.1543627725531066 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: -0.154363 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.672096886782675, total energy = -0.15436277255310726 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: -0.154363 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 3.6720969601330555, total energy = -0.15436277255310604 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: -0.154363 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.6720969603047706, total energy = -0.1543627725531066 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: -0.154363 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 3.6720969075264263, total energy = -0.15436277255310615 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: -0.154363 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 3.6720969066023814, total energy = -0.1543627725531067 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: -0.154363 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 3.6720969606190925, total energy = -0.15436277255310638 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: -0.154363 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 3.6720969273999784, total energy = -0.15436277255310726 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: -0.154363 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 3.672096960246563, total energy = -0.15436277255310604 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.6720968796464097, total energy = -0.15436277255310493 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 3.6720969609683367, total energy = -0.15436277255310515 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 3.672096917917946, total energy = -0.1543627725531057 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: -0.154363 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.6720969132846193, total energy = -0.1543627725531056 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: -0.154363 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.6720969338784926, total energy = -0.15436277255310604 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: -0.154363 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.672096927164236, total energy = -0.1543627725531056 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.6720969602465585, total energy = -0.15436277255310593 Attempting to perform relaxation using initial lattice constant guess of a = 6.625 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 = 6.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.6625000000000156 Angstroms and c = -1.0818579697292625 Angstroms; the model cutoff was estimated to be 9.99095947265625 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 = 6.75 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 = 6.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.6750000000000078 Angstroms and c = -1.1022703842524428 Angstroms; the model cutoff was estimated to be 9.99095947265625 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 = 6.875 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 = 6.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.6875 Angstroms and c = -1.1226827987756234 Angstroms; the model cutoff was estimated to be 9.99095947265625 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 = 7.0 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 = 7.0 Angstroms Exception message: Attempted to evaluate energy at a = -0.7000000000000028 Angstroms and c = -1.143095213298821 Angstroms; the model cutoff was estimated to be 9.99095947265625 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 = 7.125 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 = 7.125 Angstroms Exception message: Attempted to evaluate energy at a = -0.7125000000000128 Angstroms and c = -1.1635076278220304 Angstroms; the model cutoff was estimated to be 9.99095947265625 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 = 7.25 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 = 7.25 Angstroms Exception message: Attempted to evaluate energy at a = -0.7250000000000156 Angstroms and c = -1.1839200423452283 Angstroms; the model cutoff was estimated to be 9.99095947265625 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 = 7.375 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 = 7.375 Angstroms Exception message: Attempted to evaluate energy at a = -0.7375000000000078 Angstroms and c = -1.2043324568684086 Angstroms; the model cutoff was estimated to be 9.99095947265625 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 = 7.5 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 = 7.5 Angstroms Exception message: Attempted to evaluate energy at a = -0.75 Angstroms and c = -1.224744871391589 Angstroms; the model cutoff was estimated to be 9.99095947265625 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 = 7.625 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 = 7.625 Angstroms Exception message: Attempted to evaluate energy at a = -0.7624999999999922 Angstroms and c = -1.2451572859147695 Angstroms; the model cutoff was estimated to be 9.99095947265625 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 = 7.75 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 = 7.75 Angstroms Exception message: Attempted to evaluate energy at a = -0.7750000000000234 Angstroms and c = -1.2655697004380135 Angstroms; the model cutoff was estimated to be 9.99095947265625 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 = 7.875 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 = 7.875 Angstroms Exception message: Attempted to evaluate energy at a = -0.7875000000000156 Angstroms and c = -1.285982114961194 Angstroms; the model cutoff was estimated to be 9.99095947265625 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 = 8.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 3.672096920385953, total energy = -0.15436277255310626 Attempting to perform relaxation using initial lattice constant guess of a = 8.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 3.672096960246563, total energy = -0.15436277255310582 Attempting to perform relaxation using initial lattice constant guess of a = 8.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 3.6720969602465665, total energy = -0.15436277255310615 Attempting to perform relaxation using initial lattice constant guess of a = 8.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.67209691434108, total energy = -0.1543627725531077 Attempting to perform relaxation using initial lattice constant guess of a = 8.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 3.672096933051935, total energy = -0.15436277255310626 Attempting to perform relaxation using initial lattice constant guess of a = 8.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 3.6720968928333555, total energy = -0.15436277255310693 Attempting to perform relaxation using initial lattice constant guess of a = 8.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 42 Function evaluations: 89 Results for this minimization: a = 3.672096893482376, total energy = -0.15436277255310538 Attempting to perform relaxation using initial lattice constant guess of a = 8.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.6720969403366364, total energy = -0.15436277255310638 Attempting to perform relaxation using initial lattice constant guess of a = 9.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 3.6720969342626506, total energy = -0.15436277255310726 Attempting to perform relaxation using initial lattice constant guess of a = 9.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.6720969606190828, total energy = -0.15436277255310638 Attempting to perform relaxation using initial lattice constant guess of a = 9.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 41 Function evaluations: 86 Results for this minimization: a = 3.672096953412979, total energy = -0.15436277255310615 Attempting to perform relaxation using initial lattice constant guess of a = 9.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 41 Function evaluations: 89 Results for this minimization: a = 3.672096967929974, total energy = -0.1543627725531065 Attempting to perform relaxation using initial lattice constant guess of a = 9.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 42 Function evaluations: 91 Results for this minimization: a = 3.6720968939713243, total energy = -0.15436277255310626 Attempting to perform relaxation using initial lattice constant guess of a = 9.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 3.672096927463995, total energy = -0.15436277255310615 Attempting to perform relaxation using initial lattice constant guess of a = 9.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 3.6720969610978407, total energy = -0.15436277255310782 Attempting to perform relaxation using initial lattice constant guess of a = 9.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 3.6720969334244677, total energy = -0.15436277255310626 Attempting to perform relaxation using initial lattice constant guess of a = 10.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.154363 Iterations: 42 Function evaluations: 90 Results for this minimization: a = 3.6720969611778855, total energy = -0.15436277255310638 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.21788009] Angstroms and c = 2.89742641111534 = ([1.30639453] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.21788009] Angstroms and c = 3.0785155618100486 = ([1.38804419] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.21788009] Angstroms and c = 3.2596047125047574 = ([1.46969385] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.21788009] Angstroms and c = 3.440693863199466 = ([1.5513435] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.21788009] Angstroms and c = 3.621783013894175 = ([1.63299316] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.21788009] Angstroms and c = 3.8028721645888837 = ([1.71464282] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.21788009] Angstroms and c = 3.9839613152835924 = ([1.79629248] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.21788009] Angstroms and c = 4.165050465978301 = ([1.87794214] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.21788009] Angstroms and c = 4.34613961667301 = ([1.95959179] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 10.0 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [2.21788009] Angstroms, c = [3.62178301] Angstroms, c/a = 1.632993 Total energy: -4.033776172964844 eV Cohesive energy: -1.008444043241211 eV/atom ============================================================================== ==============================================================================